smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N=C(N/N=C\c1ccc(Cl)cc1Cl)C(=N)N/N=C/c1ccc(Cl)cc1Cl 8616563 LHLILJDDFIBWMO-GNIJEABVSA-N 430.126 4.802 30 40 IJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C)cc3)sc2c1 9045402 ORLGUUYLGBZGDC-FQEVSTJZSA-N 446.484 4.989 30 40 IJEB C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC 9295701 TZOYGSLWTVMGGD-MOSHPQCFSA-N 427.909 4.987 30 40 IJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@@H]2c2ccccc2)no1 9462212 XVPYWTLIHSWIOJ-SFHVURJKSA-N 439.265 4.528 30 40 IJEB CCOc1cc(/C=N/Nc2nc(C)c(C)s2)ccc1OC(=O)c1cccc(OC)c1 9925858 YWPRLTKYKWNJHR-YDZHTSKRSA-N 425.510 4.832 30 40 IJEB CCOc1c(Br)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 23380890 MKUIQIDAQYVYPS-UHFFFAOYSA-N 446.341 4.557 30 40 IJEB Cc1c(CSc2nc3ccccc3c(=O)n2-c2ccc(C#N)cc2)cccc1[N+](=O)[O-] 40127828 VXHWPRHGWKGVDB-UHFFFAOYSA-N 428.473 4.766 30 40 IJEB COc1ccc(/N=C2/S[C@@H](CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)N2C)cc1 96703680 RWELJZYZJLAJIH-CULCSUMMSA-N 438.336 4.592 30 40 IJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1 102539658 NQRSFWNHGCQANF-CIKQMSCWSA-N 443.474 4.771 30 40 IJEB C#CCOc1ccccc1/C=C(\Sc1nnc(-c2cc(Cl)ccc2OC)o1)C(=O)O 408631852 GUKOYNQUSOIJGR-WQRHYEAKSA-N 442.880 4.628 30 40 IJEB C=CCNC(=O)COC(=O)c1cc(-c2ccc3cc(OC)ccc3c2)nc2ccccc12 2627152 UQKKQXSSXHXNCV-UHFFFAOYSA-N 426.472 4.523 30 40 IJEB N#CCCN(C(=O)COC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1)c1ccccc1 3259490 MXCIVRYZTINAFX-UHFFFAOYSA-N 446.890 4.675 30 40 IJEB C=CCn1c(SCC(=O)N2CCc3ccccc32)nc2scc(-c3ccco3)c2c1=O 3361214 GNXWHNRSSHMPCW-UHFFFAOYSA-N 449.557 4.585 30 40 IJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)cc1 9274589 DIZOTUQIGADFMH-NXLSWJSLSA-N 446.547 4.930 30 40 IJEB C=CCOc1ccc(NC(=O)CN2c3ccc(CC)cc3-c3ccccc3S2(=O)=O)cc1 11119226 FRUKMRCPEZJCEZ-UHFFFAOYSA-N 448.544 4.628 30 40 IJEB O=C1C[C@H](c2ccccc2OCc2ccccc2F)C2=C(O1)C(=O)c1ccccc1C2=O 20739133 UVMWVUOVLGSCLB-LJQANCHMSA-N 428.415 4.769 30 40 IJEB NC(=S)/C(S)=N/C=C(/c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Cl)cc1 33898064 GPWDQLPNRCSALJ-DHDCSXOGSA-N 445.418 4.521 30 40 IJEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N(C)Cc2ccc(OC(F)F)cc2)n1 36775494 CPBNQHYTXYOQDH-UHFFFAOYSA-N 445.413 4.633 30 40 IJEB C=CCn1cc(/C=C2/NC(=O)N(Cc3ccc(Br)cc3)C2=O)c2ccccc21 408930362 WBOOELNFTNWMJA-XDHOZWIPSA-N 436.309 4.683 30 40 IJEB CCOc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OCC 409136382 UEQRBFDPTOPZIM-PDGQHHTCSA-N 430.913 4.538 30 40 IJEB O=C(NC(NNc1cccc(Cl)c1)(C(F)(F)F)C(F)(F)F)c1ccccc1F 2050382 LFZIZFXVDJHCJN-UHFFFAOYSA-N 429.723 4.647 30 40 IJEB CCOc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)ccc1O 6195939 KMUUKWBIYWOGQQ-DEOSSOPVSA-N 432.520 4.706 30 40 IJEB O=C1C2=C(C(=O)c3ccccc31)[C@@H](c1c(O)ccc3ccccc13)c1sc(=O)[nH]c1S2 101025190 GZWUDYXNGYUPRH-QGZVFWFLSA-N 443.505 4.866 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1 102714341 QVAWUGQAMPNHQP-YDJIHCHBSA-N 438.867 4.661 30 40 IJEB Cc1c(Cl)cccc1N/N=C1\C(=O)N(C2CSC2)c2ccc(Br)cc21 223761716 MXCNTCFQHLFAKS-XLNRJJMWSA-N 436.762 4.689 30 40 IJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)NCc1ccccc1 408594027 DHPCDOCEIBFGOF-UHFFFAOYSA-N 444.560 4.605 30 40 IJEB COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1ccc(F)cc1 409053669 GVOVFXZJSDCCGP-AFUMVMLFSA-N 434.496 4.843 30 40 IJEB Cc1ccc(Oc2ccc(/N=C/c3ccc(OCC(=O)N4CCOCC4)cc3)cc2)cc1 409230155 XBGXKLRIVVQDJC-OVVQPSECSA-N 430.504 4.776 30 40 IJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1cccc(Br)c1 9010489 KFPOOBLYEBYBKQ-LIUKBUMOSA-N 441.325 4.680 30 40 IJEB COc1ccc(/C=C\C(=O)c2cccc(C(=O)/C=C/c3ccc(OC)c(O)c3)c2)cc1O 13402999 PGGVEPQTPAGFIC-NAKBGQTNSA-N 430.456 4.907 30 40 IJEB CCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(N4CCCCC4)nc(N)c32)c1 20635547 CLPVATVQAHPFSP-FQEVSTJZSA-N 447.583 4.648 30 40 IJEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)c1 25053136 WTKGAESWEAUWPB-VQTJNVASSA-N 433.577 4.941 30 40 IJEB N#CC(C#N)=c1ccc2c(c1)[N+]1=C(c3ccccc3)[CH-][C@@H](c3ccccc3)[C@H]3CCCC[C@@]31N=2 59808021 OTRFRNNIWWWYJW-MWSYKCOMSA-N 440.550 4.539 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(C(=O)[C@@H]2C[C@H]2C)CC1 72345216 MYPDFLORISFIOU-AUSIDOKSSA-N 434.555 4.602 30 40 IJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)c(OC)c1OC 100638558 DVILAGRDGAFAEG-FQEVSTJZSA-N 445.515 4.650 30 40 IJEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S/C1=N\c1cc(C)ccc1C 408906683 DBJWTAUJXCEVIW-PGBYLALNSA-N 426.538 4.953 30 40 IJEB O=C(O)Cn1cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c2ccccc21 408966112 MVSVLBYQIWJEQC-LZYBPNLTSA-N 446.315 4.924 30 40 IJEB CCN(CC)c1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 409079347 JKZJAOLWVXPKRS-HOUGUOKLSA-N 449.554 4.759 30 40 IJEB CCOc1ccccc1/N=C\c1cc(Br)cc(I)c1O 409108612 XDYQSUOKHWHBAO-NVMNQCDNSA-N 446.082 4.909 30 40 IJEB COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/c2ccc(N3CCOCC3)cc2)c1C 659936 KNNVKHHCIYNZHN-PCLIKHOPSA-N 434.496 4.598 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccccc1 873810 DEUJACBAYKFXKM-UHFFFAOYSA-N 443.370 4.933 30 40 IJEB CCOC(=O)C1=NN(c2ccccc2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 1834063 QFJOUTDTNUBBFA-JOCHJYFZSA-N 439.562 4.802 30 40 IJEB COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OCCOc1cccc(C)c1 2849949 KPJXBUINTNULFQ-KOEQRZSOSA-N 435.549 4.782 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12 3216478 JQTJJNIIFVYKBF-UHFFFAOYSA-N 431.835 4.815 30 40 IJEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(F)cc2)C1=O 9356889 MPDMMYBNLJZURQ-IZNZCJHFSA-N 443.544 4.867 30 40 IJEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 9586649 ICHFZWYXFAOJRG-UHFFFAOYSA-N 437.575 4.719 30 40 IJEB C=CCn1c(SCc2noc(-c3ccco3)n2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 12731895 AWWFWAGMPCLWFT-GFCCVEGCSA-N 440.550 4.704 30 40 IJEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1 13572080 JPMUHLSNDKRUAR-FQEVSTJZSA-N 437.503 4.662 30 40 IJEB C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2ccccc2)C1 19015774 VGNSAVIZJIJNON-NDEPHWFRSA-N 439.559 4.516 30 40 IJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1cccc(Cl)c1 20149874 NCZPXNXTCWQMKX-NRFANRHFSA-N 438.911 4.616 30 40 IJEB CN(Cc1ccccc1N1CCOCC1)C(=O)c1ccccc1Sc1ccccc1C#N 26404438 ZUWCKCAGYVWXPS-UHFFFAOYSA-N 443.572 4.818 30 40 IJEB CCc1nnc(S)n1/N=C/c1ccc(COc2ccc(Br)cc2Cl)o1 36611432 XOCWITUQZBQURM-UFWORHAWSA-N 441.738 4.599 30 40 IJEB NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc3c(c2)oc2ccccc23)CC1 100421724 SVLISQGAGIOOPG-JFLMPSFJSA-N 442.475 4.947 30 40 IJEB CCOc1ccccc1/N=C1\SCCN1C(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1 103033030 OHBIUCBWZYSICA-NEUFDEOWSA-N 431.901 4.923 30 40 IJEB CC[S@+]1[C@@H]2C=CC[C@@H]1[C@@H]1[C@@H](C2)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(OC)OC 104208520 OZVHFGPLVIVAGK-WFEOAISRSA-N 431.232 4.619 30 40 IJEB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)o2)cc1 409152961 CFZVJONLVVKWRF-CIAFOILYSA-N 444.468 4.841 30 40 IJEB C=CCc1cc(/C=C/c2nc(O)c([N+](=O)[O-])c(O)n2)cc(OCC)c1OCc1ccccc1 409332776 RTGWXEZFPPCTAK-VAWYXSNFSA-N 449.463 4.673 30 40 IJEB CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@H]2c1ccc2c(c1)OCO2)OCO4 9058571 YWFXQUPRWGIYQB-SFHVURJKSA-N 443.499 4.784 30 40 IJEB biogenic C=CCn1c(SCC(=O)N2CCCc3ccccc32)nnc1-c1cc2ccccc2o1 9328750 GEDNBRNAQRTTHG-UHFFFAOYSA-N 430.533 4.949 30 40 IJEB CCCn1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1ccc(Cl)cc1 9464520 OXSAQAQERJPMHY-AWEZNQCLSA-N 425.945 4.999 30 40 IJEB CCOc1ccc(C[C@@H]2S/C(=N/N=C/c3ccc(-c4ccc(C)cc4)o3)NC2=O)cc1 11565536 GGLNFYLMGVOIOV-IBUSPFOHSA-N 433.533 4.818 30 40 IJEB Cc1cc(C)nc(N/N=C/c2cc(C)n(-c3ccc(I)cc3)c2C)n1 12652347 NTOVFKRDXSVAGY-SRZZPIQSSA-N 445.308 4.552 30 40 IJEB CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1 13661748 WQQNRQMMYAWPLF-YQMDHOPXSA-N 431.945 4.637 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccccc2)C1 19015776 YXRZCLQYZYUPCO-MUUNZHRXSA-N 439.559 4.516 30 40 IJEB CC(=O)Oc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 19990455 VMVMLIKSSUMALJ-QHCPKHFHSA-N 437.536 4.702 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccc(Cl)cc1 21673302 LKNNSRPLOVZKKI-UHFFFAOYSA-N 443.916 4.732 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)c(Cl)c2)o1 102803386 JPZBIHGQCMPGHB-LFVOPCPISA-N 443.286 4.912 30 40 IJEB C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C 108171604 MZQAPAQUXZWQTH-JOCHJYFZSA-N 448.592 4.875 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2ccncc2)CC1 257319421 VSLJKNPTDQBLTG-UHFFFAOYSA-N 439.559 4.516 30 40 IJEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1cccc(Cl)c1 408752453 HYLIPPNWWQBRMQ-VGOFMYFVSA-N 438.690 4.902 30 40 IJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccccc1Cl 408886574 KOQLTGWOMHYILW-ZVHZXABRSA-N 444.940 4.548 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C1=O 409137305 WVMGSMCXLXMCQX-VCHYOVAHSA-N 428.275 4.523 30 40 IJEB Cc1ccccc1NS(=O)(=O)c1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1Cl 409409973 KIJNVBPWLQJQOH-UHFFFAOYSA-N 439.924 4.768 30 40 IJEB N#Cc1c(NC(=S)NC(=O)c2ccc(Br)cc2)sc2c1CCCCC2 2330693 BTAZDFTZEIONBK-UHFFFAOYSA-N 434.384 4.778 30 40 IJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)c1cccc(Br)c1 2442191 AKTUAUSOLDDVTD-UHFFFAOYSA-N 434.384 4.854 30 40 IJEB C[C@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2ccc(-c3ccccc3)cc2)C1=O 3384989 SETUZZMLTHVKEI-CYUILNSLSA-N 435.430 4.756 30 40 IJEB CCC[C@@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccccc1OC 7157156 LBEBIAIBSJHNIA-RCWHSEFPSA-N 425.554 4.844 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccccc1 9179052 HRMYJPQOGSBDCN-HSZRJFAPSA-N 437.536 4.645 30 40 IJEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 9632361 NNGJJJZVZBOQIC-UHFFFAOYSA-N 435.509 4.737 30 40 IJEB C=CCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(SC)cc4)cs3)cc2C1=O 10555354 YSANXKTUQYXODT-UHFFFAOYSA-N 435.530 4.566 30 40 IJEB Cc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1Cl 12275832 HPYJWAIJMQGOPD-DAFNUICNSA-N 433.855 4.776 30 40 IJEB O=S(=O)(N/N=C/c1ccccc1OCc1ccc(F)cc1Cl)c1ccc(F)cc1 20494506 SZXBQSQPYLTFOW-WYMPLXKRSA-N 436.867 4.510 30 40 IJEB O=C1/C(=C\c2cc([N+](=O)[O-])ccc2O)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 33293686 SUYRXQZAULQIKW-ASAQIREPSA-N 445.500 4.973 30 40 IJEB COCCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)S/C1=N\c1ccc(OC)cc1 97960116 CDOYPICALNIGSO-DNLCFCFBSA-N 432.929 4.608 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1Cl 102535789 WQNBPKMNINSFJN-NHFXJNLRSA-N 438.842 4.509 30 40 IJEB CCOc1cc(/C=N/n2c(S)nnc2-c2ccccc2)cc(Br)c1OCC 409060990 BFAYPKBNLAKZRE-CIAFOILYSA-N 447.358 4.676 30 40 IJEB Cc1c(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)c2ccccc2n1Cc1ccccc1C#N 409204171 CORSCNKOYMVHMI-MYYYXRDXSA-N 446.510 4.963 30 40 IJEB Cc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 702953 AXGIAISOBCDDTP-QHCPKHFHSA-N 441.487 4.606 30 40 IJEB CC(=O)/C(C(=O)OC(C)(C)C)=C1/N=C(NC(=O)c2ccc(C(C)(C)C)cc2)c2ccccc21 1889230 OLMZYLLGRMCDLR-DQRAZIAOSA-N 446.547 4.816 30 40 IJEB COc1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)ccc3o2)cc1 3101005 CJZOPPUBEHWKRO-SSDVNMTOSA-N 434.364 4.776 30 40 IJEB COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1O 8872070 FPYJNWAIKCKVPR-BUVRLJJBSA-N 427.468 4.519 30 40 IJEB Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3N2)cc1 13387901 WYIAYQMXECAGGE-MJGOQNOKSA-N 425.414 4.976 30 40 IJEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@H](C(C)(C)C)C2 14245097 YWNMQEOKNBVFKW-QLXKLKPCSA-N 435.568 4.597 30 40 IJEB CCC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc(NC)s3)c2C#N)C1 17979869 ITTOGULVHRPMQG-NSHDSACASA-N 435.644 4.785 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CC=CCC2)C1 19015731 NRTULSFJPFKBGJ-SKCUWOTOSA-N 443.591 4.558 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(Cc2cnn(C)c2C)C1 19553606 TXVCENFARANODF-NDEPHWFRSA-N 442.607 4.523 30 40 IJEB C=CCn1c(SCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)nnc1-c1ccoc1C 24013525 YRBQDJPZUXIWCR-UHFFFAOYSA-N 439.566 4.502 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3CC)c1 65315080 RTSQQMFMKXNVPT-UHFFFAOYSA-N 434.517 4.699 30 40 IJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 102542366 AVQZMMAASMFSJC-NXLSWJSLSA-N 442.515 4.583 30 40 IJEB CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 102607430 GDWJARULZAIOIO-WOOAAIBNSA-N 428.326 4.979 30 40 IJEB C=CCOc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC 409101050 OZZGQYTVFKPQDN-NUGSKGIGSA-N 430.224 4.882 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1cc2ccccc2o1 9302806 PZGKCVRYQYCVBO-CYBMUJFWSA-N 425.539 4.762 30 40 IJEB C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1cc2ccccc2o1 9303042 NKNZYBONMYJDEU-UHFFFAOYSA-N 435.505 4.870 30 40 IJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)cc2OC)cc1 9484096 NELPFJXVZVTUII-FYSMJZIKSA-N 446.503 4.967 30 40 IJEB Cc1cc(NC(=O)CSc2cc(C)c(C#N)c3nc4ccccc4n23)c([N+](=O)[O-])cc1C 9540169 NHZRYYIPEYHPGH-UHFFFAOYSA-N 445.504 4.923 30 40 IJEB C=CCn1c(C)cc(C(=O)COc2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)c1C 9544341 RCRWUMJSAQAHBD-UHFFFAOYSA-N 433.464 4.713 30 40 IJEB Cc1cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2c2c(C)cccc12 11907897 YJRFUGKJLPLZBN-UHFFFAOYSA-N 433.562 4.652 30 40 IJEB C=CCN(Cc1cccs1)C(=O)Cn1cnc2sc(-c3ccccc3)c(C)c2c1=O 12766613 SMMVDPNLFGLFBO-UHFFFAOYSA-N 435.574 4.710 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(OC)ccc2Cl)nnc1-c1ccc(C)cc1 32611894 MDZZTIHVFHLGNY-UHFFFAOYSA-N 428.945 4.832 30 40 IJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(OCC)cc1 35164410 TZAQMVGWHLQLIE-HSZRJFAPSA-N 430.589 4.662 30 40 IJEB Cc1ccc2cc(C#N)c(NCCCNC(=O)c3ccc(Br)cc3)nc2c1C 35311748 DPUYLLJPMBICCW-UHFFFAOYSA-N 437.341 4.718 30 40 IJEB N#Cc1ccccc1COc1cccc(C(=O)N2CCC[C@@H]2C[C@H](O)c2cccs2)c1 89814019 NELJGZPOFNLHOD-GGAORHGYSA-N 432.545 4.927 30 40 IJEB Cc1c(Cl)cccc1N/N=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1 95215285 FFXWJVYVVQJHOD-NJNXFGOHSA-N 433.855 4.776 30 40 IJEB CCOc1ccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)c(OCC)c1 408937512 QXPWDDWBMXXESN-YVOCRCSPSA-N 440.521 4.724 30 40 IJEB CCOc1cc(/C=N/O)cc(I)c1OCc1cc(C)cc(C)c1 408942207 YDPFWDIJPLKDRG-KEBDBYFISA-N 425.266 4.694 30 40 IJEB COc1ccc(/N=C2\NC(=O)/C(=C/c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)S2)cc1 1100986 UEQDRVGMECNKHD-MTJSOVHGSA-N 448.504 4.903 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N[C@H]2CCCc3ccccc32)nnc1-c1ccccc1OC 9512892 XZBCEHMBRQPLAO-UWJYYQICSA-N 448.592 4.814 30 40 IJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(Cl)c2)[C@H]1c1ccc(OC)cc1 16741370 NYXLMVUGVZNTJK-HXUWFJFHSA-N 427.884 4.512 30 40 IJEB Cc1ccc(CN2C(=O)S/C(=C\c3cc(Br)ccc3OCC#N)C2=O)cc1 106701202 BQFWBDZRUQGRQN-WQRHYEAKSA-N 443.322 4.896 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2ccccc2F)cc1)S(=O)(=O)c1ccc(C)cc1 224478333 LINSRDCFWUKQAM-UHFFFAOYSA-N 438.524 4.763 30 40 IJEB C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 408875819 LIGRCOXMGZGADF-PDGQHHTCSA-N 428.307 4.698 30 40 IJEB COc1ccc(Br)c2c1-c1nc(/N=C/c3ccc4c(c3)OCO4)sc1C2 409057762 QRQVTTWNUDRBMA-ODCIPOBUSA-N 429.295 4.965 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)c(O)c(Cl)c1 409278512 FTJDHFFDCYSEPO-UHFFFAOYSA-N 441.112 4.616 30 40 IJEB COc1cc(OC)c(/C=N/c2ccc(I)cc2)cc1Br 1087209 ONZREYPPCOPHOJ-GIJQJNRQSA-N 446.082 4.822 30 40 IJEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(Cl)c3)S2)c1 1310351 ZSFLOYFFJLURCM-GOTYSUTNSA-N 431.945 4.637 30 40 IJEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c1 9065439 CYFNADYJCIYAFD-OAQYLSRUSA-N 434.879 4.522 30 40 IJEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)S2)cc1 9311829 BANSOIKWSAWXPR-LDADJPATSA-N 446.370 4.805 30 40 IJEB CN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1 9846304 IMVSNNDSELEXSA-VKEPEHDUSA-N 441.862 4.949 30 40 IJEB C[C@@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)N(CCC#N)c1ccccc1 26128659 IRCPHZFHFIITRQ-OAHLLOKOSA-N 442.928 4.729 30 40 IJEB NC(=S)N/N=C/c1cc(-c2ccccc2)n(-c2ccc([N+](=O)[O-])cc2)c1-c1ccccc1 59427662 JMOZDLDIWUMJBH-WGOQTCKBSA-N 441.516 4.887 30 40 IJEB CCOc1cc2c(cc1OC)[C@@H](NC(=O)C(F)(F)F)/C(=C/Nc1ccc(C)c(C)c1)C2=O 100225191 YDZUKXFBZWEOBU-ZZODWALSSA-N 448.441 4.623 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 102714647 NAGQHJUKYSFJON-HOGKFDNTSA-N 432.476 4.707 30 40 IJEB CC/N=C1\S/C(=C\c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)C(=O)N1CC 108022661 HJHPRRPTRQTMPJ-TUIQHYKLSA-N 437.565 4.633 30 40 IJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(F)cc1 170064985 HVNNXCDGNAMIIS-HXUWFJFHSA-N 431.891 4.873 30 40 IJEB COc1ccc(CN/N=C(\C)c2ccc(Br)c(Br)c2)cc1OC 216059244 YGYJXSRRTABNLX-SRZZPIQSSA-N 442.151 4.743 30 40 IJEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccc(C)c2C)C1=O 408819174 WXMCYBGUUVHUQX-RCCKNPSSSA-N 426.472 4.688 30 40 IJEB CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2 630276 OTXZAXWDXCBXPR-UHFFFAOYSA-N 425.529 4.931 30 40 IJEB CC1(C)CC(=O)c2cc(C#N)c(SCC(=O)Nc3ccccc3C(F)(F)F)nc2C1 873850 IRXYDSUENGWDOY-UHFFFAOYSA-N 433.455 4.858 30 40 IJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccccc4)nn32)cc1OC 1467220 WFXZYHFPMGEDFW-JOCHJYFZSA-N 430.508 4.620 30 40 IJEB COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)c4ccc(F)cc4)ccc3C2=O)c1 2420790 QJXGNODQWFWXQA-MSXFZWOLSA-N 434.419 4.721 30 40 IJEB CCCCCCCCn1c(SCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C 8424641 OYFAZHAGBVYIGK-UHFFFAOYSA-N 434.993 4.730 30 40 IJEB CN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 8663926 LVIZQIQQGJMMIR-UCXBAENPSA-N 441.862 4.949 30 40 IJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1ccc(C)c([N+](=O)[O-])c1 9578648 JUVVAPKUEMULKD-UHFFFAOYSA-N 438.509 4.543 30 40 IJEB C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)C2CCCCC2)C1 19015745 BKNGZXZBRSMTCS-NDEPHWFRSA-N 445.607 4.782 30 40 IJEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccc(O)cc2)cc1 44859116 WRJDCUPPNBASNB-HSZRJFAPSA-N 442.519 4.808 30 40 IJEB Cc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)C(=O)N2C)cc1C 68766769 ROSDVCHMGATMHX-VUDXFGETSA-N 435.471 4.912 30 40 IJEB CCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102877374 UJMZVQMWOSKDJW-GHNGSUTGSA-N 440.546 4.846 30 40 IJEB FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)c1ncon1 104060281 JIYWQEWMIPPDHY-UHFFFAOYSA-N 438.090 4.900 30 40 IJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3cc(C)n(-c4ccc(OC)cc4)c3C)C2=O)s1 136638956 FCNJUFRUEISXCY-RDJLIJHTSA-N 438.578 4.935 30 40 IJEB CCCN1C(=O)/C(=C\c2ccc(OCC(=O)O)c(OCC)c2)S/C1=N\c1ccccc1 408915282 ZBFUTZJKYSTZPX-ZSICUCBDSA-N 440.521 4.563 30 40 IJEB COc1cccc(N/C(=N\C(=S)Nc2ccc(C)cc2C)Nc2nc(C)cc(C)n2)c1 1892627 JICIEZOPVZILIS-UHFFFAOYSA-N 434.569 4.996 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2sc(C)c(C)c2c1=O 2372127 USUMYMQWAWUMSA-UHFFFAOYSA-N 437.949 4.784 30 40 IJEB O=[N+]([O-])c1cc(/C(O)=N/c2c(Cl)nc(-c3ccccc3)nc2Cl)cc([N+](=O)[O-])c1 3194846 HEKKRKVYEHJTPD-UHFFFAOYSA-N 434.195 4.903 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9380611 JCJDIPRXMQAIOC-NRFANRHFSA-N 432.407 4.825 30 40 IJEB COc1cc(/C=N/NC(=S)Nc2cccnc2)ccc1OCc1ccc(Cl)cc1 9562121 ZIKBMAXPNOVSLH-WYMPLXKRSA-N 426.929 4.643 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)c1 10315074 YXVOQOCNILEMRW-UHFFFAOYSA-N 436.533 4.921 30 40 IJEB O=C(Nc1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(F)cc2)S1 12376491 AHPUQHAFKQTLEB-LQUAGZSJSA-N 433.508 4.986 30 40 IJEB Cc1cc(/C=N/[C@H](CO)[C@H](O)c2cccc(O)c2)c(C)n1-c1cc(Cl)ccc1Cl 12524631 FKNSKBGQKBTFRA-AYCRRAHRSA-N 433.335 4.620 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(O)\C=C\c2ccccc2)[C@@H]1c1ccc(Cl)cc1 13581929 OXAJWMHQGZRGPP-XLBCKKMLSA-N 438.955 4.660 30 40 IJEB Cc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccccc1C(=O)O 59105954 VCENUJFHGQOQEH-NDENLUEZSA-N 435.480 4.823 30 40 IJEB CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NNc1cccc(-c2cccc(C(=O)O)c2)c1O 299848778 XDXWLKQMMKQXPV-UHFFFAOYSA-N 442.475 4.565 30 40 IJEB C=CCOc1ccc(Cl)cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409289124 KWTZRTQJNMDKDQ-UHFFFAOYSA-N 446.732 4.822 30 40 IJEB C#CCOc1cccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c1 409309560 JBOWWLRZNJWDKC-HNNXBMFYSA-N 438.325 4.567 30 40 IJEB COC(=O)c1sc(NC(=O)c2ccc(COc3ccc(Cl)cc3)o2)c(C#N)c1C 1083384 HJSKDKMALKQCRF-UHFFFAOYSA-N 430.869 4.793 30 40 IJEB O=C1C(Br)=C(Nc2ccccc2)C(=O)C(Br)=C1Nc1ccccc1 1577912 SIHXJQMPAMPGDJ-UHFFFAOYSA-N 448.114 4.575 30 40 IJEB COc1cc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc(OC)c1O 13569167 CQYZEHKNXCZMFO-IVZQSRNASA-N 432.476 4.664 30 40 IJEB O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)n1ncnc1N2 18200275 OCYUKORSYZZUAQ-KZULUSFZSA-N 432.427 4.654 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2)nnc1C1CC1 27128641 AEYBGCJOVKKIED-UHFFFAOYSA-N 447.564 4.633 30 40 IJEB COc1ccc2nc(SCC(=O)Nc3ccccc3Br)c(C#N)cc2c1 35289049 AYGRFVXXGUYMQF-UHFFFAOYSA-N 428.311 4.608 30 40 IJEB COC(=O)/C=C\C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118925300 AQYUDBVIVLGHDD-MDBHWABPSA-N 430.585 4.875 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2cccc3ccccc23)c1 409149821 RRIHFPNUFUCBOD-WOWRFPGYSA-N 436.511 4.950 30 40 IJEB COc1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(F)cc4)ccc3C2=O)c(OC)c1 2409031 ZPCQOTMNTXOTGL-MYKKPKGFSA-N 434.419 4.721 30 40 IJEB N#Cc1ccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)cc1 3256502 HKDUCQKKKUYUPP-UHFFFAOYSA-N 440.381 4.511 30 40 IJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1C 9305015 CSDYMGOZVHYTFP-UHFFFAOYSA-N 437.594 4.816 30 40 IJEB CCCC[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O 9312490 OILSGAYRKYESQE-PPPMLJSVSA-N 440.525 4.628 30 40 IJEB COc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3ccccc3O)n2)cc1OC 13305365 LCWAPGWJSAWWGT-WGOQTCKBSA-N 426.476 4.979 30 40 IJEB Cc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Br)cc1F 15223371 PJXQHBQTSBNCFZ-AFPJDJCSSA-N 432.253 4.745 30 40 IJEB CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1 18030781 UAARFLVRIFKWRS-KHUIZHDGSA-N 425.554 4.682 30 40 IJEB C#CCOc1c(Br)cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc1CC=C 59105129 ANYYOMSBERJFPP-PJICLEDRSA-N 433.371 4.502 30 40 IJEB C#CCOc1c(Cl)cc(CN[C@H](c2ccccc2)c2noc(CCC)n2)cc1OC 72277144 BIAGAKJHZMEAPN-OAQYLSRUSA-N 425.916 4.575 30 40 IJEB COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2cccc(C)c2C)C(=O)N1C 101650524 FTNFMXPMDQWFNA-QAYQYMSWSA-N 431.945 4.556 30 40 IJEB O=C(OCCC(F)(F)C(F)(F)Br)OCC(F)(F)[C@@H](F)C(F)(F)F 169795818 IBNWEXSJNIBQPE-SCSAIBSYSA-N 433.036 4.688 30 40 IJEB Cc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1ccc2c(c1)OCO2 409039795 SEHMZHNWOIIDMU-ONAMSPKSSA-N 425.304 4.537 30 40 IJEB O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1cc([N+](=O)[O-])ccc1F 9645075 WZNWWFUEFWZCEW-UHFFFAOYSA-N 426.244 4.789 30 40 IJEB COc1cccc(COc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)c1 11865054 ACHQERLWBZBUHE-JJFYIABZSA-N 448.471 4.916 30 40 IJEB biogenic C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccc(C)c(Cl)c1 13567039 PNFUEFQFMXFCNG-UHFFFAOYSA-N 427.888 4.544 30 40 IJEB O=C1C[C@H](c2ccc(Cl)cc2)n2nc(/N=C(\O)COc3ccc4ccccc4c3)nc2N1 13777401 PNJWWBWVCCZMOF-LJQANCHMSA-N 447.882 4.683 30 40 IJEB C[C@H](Oc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1)C(=O)O 59302171 MYUOXSNUWLFMFF-QNKACBJSSA-N 437.304 4.737 30 40 IJEB C#CCOc1c(Cl)cc(C[C@@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409139730 DVVYSVBILXKSBY-KRWDZBQOSA-N 436.316 4.825 30 40 IJEB C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccc(C(C)=O)cc3)nc21 10059425 IIMLAFAPECVKBS-FQEVSTJZSA-N 445.548 4.878 30 40 IJEB CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@H]1N(O)C(=O)NC1CCCCC1 13756651 HYVRIWOLXQVFBB-XNQWGTPPSA-N 445.614 4.674 30 40 IJEB O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccc(Br)cc1)n1ncnc1N2 18197380 NWQJJNNLGPNSBI-KZULUSFZSA-N 427.327 4.518 30 40 IJEB CSc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(N4CCCCC4)nc(N)c32)cc1 20635503 SSKDYEDZLQSYBG-LJQANCHMSA-N 449.624 4.972 30 40 IJEB FC(F)(F)c1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1 30293649 IPLGNCVMOWXZPW-AFUMVMLFSA-N 427.434 4.680 30 40 IJEB Cc1ccc(/N=C2/NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)S2)c(C)c1 59459411 AXLIIIYXBPZTCC-IDUWFGFVSA-N 431.311 4.686 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)[C@@H]2CC=CCC2)CC1 72345256 LGNLCURFCNNJIQ-XMMPIXPASA-N 443.591 4.558 30 40 IJEB C/N=c1/scc(-c2cc(OC)c(OC)c(OC)c2)n1/N=C/c1c(C)cc(C)cc1C 103454672 FLZFZSBLBZEEMH-VKFZAVOSSA-N 425.554 4.580 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)c1 408614781 HWXDMBPPBCOHHP-UHFFFAOYSA-N 436.533 4.921 30 40 IJEB N#Cc1ccccc1COc1ccccc1/C=C1/NC(=O)N(c2cccc(Cl)c2)C1=O 409103978 HZNNXJZFLRZOKU-CIAFOILYSA-N 429.863 4.888 30 40 IJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)C1=O 409155898 RQTYIRNMSWWFGL-RGVLZGJSSA-N 431.429 4.963 30 40 IJEB CC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@]21C 1085195485 HKDLNTKNLJPAIY-FRNUORRXSA-N 433.592 4.972 30 40 IJEB CCCCCCCSc1nnc2n(C)c(=O)c3c4c(sc3n12)CO[C@@](C)(CC)C4 1903494 SOHOHTVLJSGTDL-NRFANRHFSA-N 434.631 4.947 30 40 IJEB C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)[C@@H](C)Oc1ccc(Cl)c(C)c1 9095347 UDVKTVHTXGMYJM-MRXNPFEDSA-N 441.915 4.689 30 40 IJEB N#Cc1ccccc1NC(=O)CSc1nnc(C(c2ccccc2)c2ccccc2)o1 9199979 MKZRLNJQTTXGCN-UHFFFAOYSA-N 426.501 4.852 30 40 IJEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3cc(Cl)cc(Cl)c3)S2)cc1 9601090 MAVJUTIQWWZHJQ-JJXNMMKVSA-N 438.336 4.592 30 40 IJEB CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl 97944121 FBUDLCRCQXEDRJ-UHFFFAOYSA-N 449.020 4.968 30 40 IJEB C=CC/N=C/C1=C(Sc2ccccc2)C2=C(CC1)[C@H](C(=O)OCC)[C@H](NC(C)=O)S2 101193811 YHDZICAALBNHPU-ADILIXOZSA-N 442.606 4.726 30 40 IJEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3c(C)cccc3C)cc2)cc1 408695684 XKSUAAUGMRNMNJ-UHFFFAOYSA-N 436.533 4.921 30 40 IJEB Cc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1ccc(C(=O)O)cc1 409048885 XPTXULQLEVJSLS-JAHAZDFLSA-N 425.304 4.506 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)cc1 409182735 NHNVMTMBDHHMRN-YBFXNURJSA-N 442.924 4.888 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(CC)c1C 409320428 BEXVCKDPXVATCB-CYBMUJFWSA-N 429.362 4.993 30 40 IJEB C#CCOc1ccccc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409325042 WCJKEKONMSOIDX-OAHLLOKOSA-N 438.325 4.567 30 40 IJEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)NCc1ccccc1 687788 XQJDMAAGKKAAQW-UHFFFAOYSA-N 438.622 4.614 30 40 IJEB COc1ccc([C@H](CNC(=O)c2ccccc2-c2ccccc2C#N)N2CCCC2)cc1 8735923 XOFMOFMSZUKWNN-SANMLTNESA-N 425.532 4.801 30 40 IJEB Clc1cccc(Cl)c1/C=N\Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1 8872911 YOHNILGATKPPGP-QRVIBDJDSA-N 428.327 4.968 30 40 IJEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)n1 9244954 IBXFJUJLHBLQED-QGZVFWFLSA-N 431.473 4.601 30 40 IJEB N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)cc1 9308364 AKUJOPCVVSTSBO-TWJOJJKGSA-N 445.478 4.763 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2C(=O)NC2CCCC2)nc2ccccc21 9670121 DKQQAOAILWIEMT-UHFFFAOYSA-N 434.565 4.626 30 40 IJEB C/C(=N\O[C@@H](C)C(=O)Nc1ccc(Br)cc1)c1ccc(NC(=O)C2CC2)cc1 24757619 ZMOKZHAAOIFAJJ-XHCMJAMOSA-N 444.329 4.565 30 40 IJEB O=C1[C@H](Cc2ccccc2)S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 28294240 ZUBHGCXIPICGIE-NARKXODRSA-N 430.489 4.676 30 40 IJEB C=CCc1cc(OC)c(O[C@@H](C)[C@H](OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1 31156152 SITDJJDXDVFCAP-WNSKOXEYSA-N 430.497 4.521 30 40 IJEB biogenic,in-vitro Cc1nn(C)cc1-c1nn(-c2ccccc2)cc1/C=C/C(=O)c1cc2ccccc2oc1=O 71785135 ZAHWWDWKLDJPBB-OUKQBFOZSA-N 436.471 4.584 30 40 IJEB Cc1ccc(C(=O)Nc2ncccc2OCCCC#N)cc1NC(=O)c1ccccc1F 72087467 WFRDLUDCJZRQCF-UHFFFAOYSA-N 432.455 4.716 30 40 IJEB 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(-c2ccc(Cl)c(Cl)c2)o1 100386824 HNTJFVNJZYXPAF-UFBYTTHASA-N 427.287 4.640 30 40 IJEB COc1ccc(N/N=C2/C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)cc1 100538392 VLXXAQZGDRTAOR-HKOYGPOVSA-N 425.901 4.663 30 40 IJEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@H]3O[C@@]132 100772232 MGHKTKFVTLEAEQ-SOQGYENJSA-N 441.999 4.955 30 40 IJEB biogenic CCOc1ccc(Cl)cc1C=Nn1c(CC)nc2ccc(Br)cc2c1=O 409275619 KRQBAXPFTLNMLC-UHFFFAOYSA-N 434.721 4.656 30 40 IJEB Cc1cc(N(CCC#N)S(=O)(=O)c2ccccc2)ccc1/C=N/c1ccc(C(=O)O)cc1 1626601 AAFNJGNFRKFZGE-YZSQISJMSA-N 447.516 4.553 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(C)C)cc2)cc1 9186489 BZBCOWCEHZYVGM-GGAORHGYSA-N 435.520 4.576 30 40 IJEB Cc1cc(C)cc(-n2c(SCC(=O)Nc3sccc3C#N)nc3ccccc3c2=O)c1 9988282 GJEPFSXUQUKILO-UHFFFAOYSA-N 446.557 4.667 30 40 IJEB O=C1N/C(=N\c2ccc(Br)cc2)S[C@H]1Cc1cccc(C(F)(F)F)c1 12562071 OOLCNRYONYQPOM-AWEZNQCLSA-N 429.261 4.930 30 40 IJEB O=C(/N=C1\S/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1c1ccccc1)c1ccccc1 16804956 BLEYWWFXRWMIJO-MONBMGCGSA-N 429.457 4.912 30 40 IJEB CCCCN(C)c1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 32682611 MGFMOXCPGZRGOS-IBGZPJMESA-N 428.945 4.558 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1C 102876060 FBJALLSSFPCMJB-HOGKFDNTSA-N 448.906 4.674 30 40 IJEB O=C(/C=C/Nc1ccc(I)cc1)c1cccc(Br)c1 408723368 SVAJKRXPLLUFQN-CMDGGOBGSA-N 428.067 4.862 30 40 IJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CCCCC)C2=O)cc1OC 409215095 ZQUZXFURZRGLTE-VBKFSLOCSA-N 438.343 4.696 30 40 IJEB COc1cc(/C=N\c2ccc(Cl)c(C(=O)O)c2)ccc1OCc1ccc(C(=O)O)o1 409384809 DLZLBORDTKVZCK-RMORIDSASA-N 429.812 4.668 30 40 IJEB COc1cccc(-c2ccc(C#N)c(SCC(=O)NCCc3ccc(Cl)cc3)n2)c1 968852 QKLWDEKOCGMKJF-UHFFFAOYSA-N 437.952 4.733 30 40 IJEB aggregator CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)cc1 12421041 SDUAKSVEXHBZHU-UHFFFAOYSA-N 444.944 4.509 30 40 IJEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(C(C)=O)c1 13286479 AFNDUNQKUOUOFK-BEIQUOEZSA-N 439.562 4.892 30 40 IJEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3Br)c2C#N)C1 17098771 KYGWXINNMILNQE-SNVBAGLBSA-N 434.384 4.634 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ncccc2C)ccc1Cl 27650972 ZQVYIFFUISRATP-UHFFFAOYSA-N 441.940 4.677 30 40 IJEB C=CCn1c(SCc2cccs2)nnc(Nc2ccc(Br)cc2)c1=O 28538672 OCGNJEWFWQHYCI-UHFFFAOYSA-N 435.372 4.684 30 40 IJEB COC(=O)c1cccc(/N=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)c1C 59302897 XLINWWXNLAOLBJ-VULFUBBASA-N 433.460 4.818 30 40 IJEB Cc1cc(C)nc(N/N=C\c2cc(C)n(-c3ccc(I)cc3)c2C)n1 96681269 NTOVFKRDXSVAGY-NHDPSOOVSA-N 445.308 4.552 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1OC 102801735 DUPQARZSTSKFSM-ZHHPLPSFSA-N 429.472 4.639 30 40 IJEB CCOc1cc(/C=C2\SC(=N)[C@@H](c3nnc(CC)s3)C2=O)ccc1OCC(C)C 136567438 WKOGMUWCJXFZFI-KLCTXMKJSA-N 431.583 4.952 30 40 IJEB COc1ccccc1-c1ccc(C#N)c(SCC(=O)Nc2ccc(C(F)(F)F)cn2)n1 215706164 PALZVHKENYGQNK-UHFFFAOYSA-N 444.438 4.773 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]12 408620512 JUKXWVBKWHJXQC-HRZAVBMWSA-N 448.305 4.743 30 40 IJEB N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 408897544 XTCNLVDRNYNOQE-WSDLNYQXSA-N 448.351 4.521 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(C)c2ccccc12 409323552 OGLMQQBLPIFXHR-UHFFFAOYSA-N 437.341 4.794 30 40 IJEB CCCC[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccc(OC)cc2)C1=O 2336459 IQQDQMXZUILAGU-LIQAOFCOSA-N 438.597 4.786 30 40 IJEB COc1cc(Br)cc(/C=C2\S/C(=N/c3ccccc3Cl)NC2=O)c1O 8434847 WKRAWGFUKRDPMA-AUWJEWJLSA-N 439.718 4.708 30 40 IJEB CC(C)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)NC2=S)cc1 9908229 HUZXRJZHLGPVJO-FYJGNVAPSA-N 441.512 4.773 30 40 IJEB Cc1nc(OCC(=O)N(c2ccccc2)c2ccccc2)c(C#N)c2c1COC(C)(C)C2 12324153 FOJMNRXVZOXALK-UHFFFAOYSA-N 427.504 4.857 30 40 IJEB COc1cc(/C=C/C(=O)c2ccc(I)cc2)ccc1OC(F)F 16740833 WREOLTJNKAHNDV-KRXBUXKQSA-N 430.188 4.797 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(C(C)(C)C)cc1 102728157 AUBOCHNEOREIQI-MRJHHRETSA-N 440.609 4.809 30 40 IJEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223315829 XIYYBRYPVIMBKH-VWLOTQADSA-N 448.950 4.791 30 40 IJEB C/N=C1/S/C(=C\c2ccc(OCc3ccccc3F)c(Br)c2)C(=O)N1C 408845567 GOFQXBLIBYFXCL-BQDZKJHTSA-N 435.318 4.699 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O 1531333423 PJRKSXIXLAPJIZ-ZOCVZFIWSA-N 434.721 4.914 30 40 IJEB O=S(=O)(N/N=C/c1c(O)ccc2ccccc12)c1cc(Cl)c(Cl)cc1Cl 1657206 LGOXISZXBYBFGC-ZVBGSRNCSA-N 429.712 4.818 30 40 IJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Cl)OCO2 2058801 MIHYTYDTBCYMMT-OAQYLSRUSA-N 431.916 4.770 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2Br)nnc1-c1ccco1 2349158 QHXCHTNSEATFFC-UHFFFAOYSA-N 433.331 4.526 30 40 IJEB Cc1c(/C=N/c2cccc(NC(=O)c3ccco3)c2)c(O)n2c(nc3ccccc32)c1C#N 2843501 MLUPCIGMTFZTOY-MZJWZYIUSA-N 435.443 4.969 30 40 IJEB CC(=O)Nc1cc(NC(C)=O)cc(C(=O)Nc2ccc(/C=C/C(=O)c3ccccc3)cc2)c1 6073740 BZVRJQJGTUBRPH-JLHYYAGUSA-N 441.487 4.752 30 40 IJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(C)cc1 14082364 DTDYQELHCNFUOJ-UHFFFAOYSA-N 449.605 4.982 30 40 IJEB CC(=O)N(c1nc(/C=C/C(=O)c2ccc3c(c2)OCO3)cs1)c1ccc(F)cc1F 14226660 WRSXWFWKOQVZRE-GQCTYLIASA-N 428.416 4.731 30 40 IJEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)N[C@H](C)c2ccccc2)S1(=O)=O 20063576 RJFPWSGIOLUTBE-LJQANCHMSA-N 444.556 4.659 30 40 IJEB Cc1cccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)c1C 20575802 NFPUVSBEDNYWFC-NDENLUEZSA-N 442.537 4.990 30 40 IJEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1O 27528185 FSTUXZOVPOVKON-IFRROFPPSA-N 434.168 4.536 30 40 IJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc(Br)c1O 59105723 FZQHXBVUEJLOPP-OQLLNIDSSA-N 437.290 4.584 30 40 IJEB C=CCc1cc(C(=O)NC[C@H]2CC[C@H](c3nn(C)cc3-c3cc(C)no3)CC2)ccc1OC 257284594 PDHWBJIRAVONFF-WGSAOQKQSA-N 448.567 4.824 30 40 IJEB Cc1nnc(S)n(/N=C/c2c(OCc3ccc(Cl)cc3)ccc3ccccc23)c1=O 408814467 FUMAYKCILNNLBE-WYMPLXKRSA-N 436.924 4.503 30 40 IJEB CCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OCC 409061555 FMLLTIHAWOARGT-PGBYLALNSA-N 440.521 4.806 30 40 IJEB COc1ccc(/N=C2/S[C@H](Cc3ccc(OC)c(OC)c3)C(=O)N2CC(C)C)cc1 409140511 IKHBCLUPVFBOKD-VANSDEMISA-N 428.554 4.543 30 40 IJEB COc1cccc(/C=N\N2C(=O)CSC2=S)c1OCc1ccc(Cl)cc1Cl 409339151 FHIMTGXOTRRTTM-WNFQYIGGSA-N 441.361 4.775 30 40 IJEB COc1cccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)c1 1423232 WFWNTOZXAYJCPN-TYGLDRHGSA-N 431.517 4.860 30 40 IJEB N#Cc1ccc(OCc2cccc(-c3nc4c5cnn(-c6ccccc6)c5ncn4n3)c2)cc1 2797144 HFRIISIKLDXOOT-UHFFFAOYSA-N 443.470 4.581 30 40 IJEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccccc1Cl 8427158 VOQRXGZDHYYYQW-WSDLNYQXSA-N 440.799 4.822 30 40 IJEB CSc1nc(NCCOC(=O)c2ccccc2Cl)c(C#N)c(-c2ccc(C)cc2)n1 9042133 BFUCZSRMPGYRNU-UHFFFAOYSA-N 438.940 4.968 30 40 IJEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] 9357066 XEYPGGGSSKDJLX-TVXVBNPNSA-N 426.428 4.777 30 40 IJEB CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1 20503198 NBDRVFAUEDNOIU-AREMUKBSSA-N 447.579 4.838 30 40 IJEB C=CCOc1cccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)c1 408633709 ORMFKWYQHHXADK-GRSHGNNSSA-N 440.477 4.536 30 40 IJEB O=C1C(=Cc2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C(=O)c2ccccc21 409140820 FYVSEZDEMKOFDD-UHFFFAOYSA-N 437.451 4.912 30 40 IJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1Cl 409299439 SQINFACJUOFQKR-UHFFFAOYSA-N 449.692 4.726 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=C/C=C/c1ccc(OC)cc1 409302223 IDRYPDIFYGPMNW-ORDQAQOESA-N 426.314 4.667 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(OC)c2)nnc1-c1cc2ccccc2cc1O 1069342 LWKVBZCTOCFAFH-UHFFFAOYSA-N 446.532 4.729 30 40 IJEB O=C1C=C(Nc2ccc(Br)cc2)C(Nc2ccc(Br)cc2)=CC1=O 1764414 GNPWAXMIFVMMOJ-UHFFFAOYSA-N 448.114 4.655 30 40 IJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1OC 2063662 ZMIMUKAJVURVFX-QFIPXVFZSA-N 427.541 4.651 30 40 IJEB CO/N=C\[C@H](/C=N/OCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 8781609 UPJMUANOWZKVRH-NOGUFOJKSA-N 449.743 4.624 30 40 IJEB COc1cc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc(OC)c1OC 13567860 LDGLHBSGXFHBRS-QGZVFWFLSA-N 441.911 4.893 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(CC)cc2)cc1Cl 16805634 KWMAOKYOIQMNPJ-OAQYLSRUSA-N 443.927 4.526 30 40 IJEB O=C1/C(=C/NCc2ccc(Cl)cc2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21 20575633 MBMBGQMVSBIUON-UYRXBGFRSA-N 444.965 4.565 30 40 IJEB N#Cc1ccc(CN(Cn2nc(-c3cccnc3)n(C3CC3)c2=S)CC(F)(F)F)cc1 32935369 YCLNUOVNOMYWSH-UHFFFAOYSA-N 444.486 4.705 30 40 IJEB COC(=O)C[C@@H]1S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O 101379683 PHAHQKQYVJHNOX-YPYXJLKGSA-N 441.940 4.559 30 40 IJEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C/C(=N\O)[C@]2(C)[C@@H]([C@@H](C)OC(C)=O)CC[C@@H]32)C1 118917661 PWYZUSCUVUESPE-DZDBGFHBSA-N 433.589 4.969 30 40 IJEB CCOc1ccc(C[C@H]2S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)c(OCC)c1 409144227 KBMQGFIBJCSWQC-VANSDEMISA-N 428.554 4.687 30 40 IJEB C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2cccc(Cl)c2)cc1 2085865 UICNCGHWMNEZBP-JOCHJYFZSA-N 433.895 4.816 30 40 IJEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc3oc(-c4ccc(N(C)C)cc4)nc3c2)c1O 8385649 OOGAKGZGIBWSMY-ZMOGYAJESA-N 432.436 4.934 30 40 IJEB C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccccc1Br 12602600 GDRSDZBHVRGPRT-ALSYLCBWSA-N 438.297 4.993 30 40 IJEB O=C(/C(=N/N=C/c1ccccc1I)c1ccccc1)c1ccccc1 12659937 BJJXBRGIOGSDRT-OJMJSWISSA-N 438.268 4.997 30 40 IJEB N#Cc1ncn(-c2nc(CSc3ccc(Cl)cc3)nc3sc4c(c23)CCCC4)n1 13000680 LYLIFXGRMUBWAP-UHFFFAOYSA-N 438.969 4.968 30 40 IJEB COc1ccc(NC(=O)CSc2nc3c(c(-c4cccs4)c2C#N)C(=O)CCC3)cc1 16217116 UVZAKJHODORJDJ-UHFFFAOYSA-N 449.557 4.940 30 40 IJEB CCSc1nc2ccc(/N=C/c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)cc2s1 59483329 BRIUDYUVOWZRJU-FYJGNVAPSA-N 428.539 4.904 30 40 IJEB C/C(=N\N=C1\S[C@@H](CC(=O)O)C(=O)N1c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2 100032610 ZVWUJLFIMHZQIL-ISIJAWMGSA-N 439.581 4.866 30 40 IJEB COc1ccc([C@@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2c2ccc(C(C)=O)cc2)cc1 100342961 JDMVZAGZZJSUHH-UGUGFTGJSA-N 427.456 4.524 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 408607442 MILXWNMQRWSXKK-XMMPIXPASA-N 434.517 4.871 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1cccnc1 2367659 XLFVJKVHGCUXLN-UHFFFAOYSA-N 427.533 4.924 30 40 IJEB CC1(C)CC(=O)C2=C(C1)N(C1CCCCC1)C(=O)[C@]2(NC(=O)c1ccccc1)C(F)(F)F 2399515 UPKXLXHQUQSBOG-QHCPKHFHSA-N 448.485 4.536 30 40 IJEB Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2cccc(C)c2)cc1 2624379 IPZMPOWEMSGQMU-DEOSSOPVSA-N 433.581 4.698 30 40 IJEB CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@@H]2c2cccc([N+](=O)[O-])c2)s1 2730096 ZFZPKPKFVKRYJY-OAHLLOKOSA-N 449.414 4.524 30 40 IJEB Cc1cc2nnc(SCC(=O)N(CCC#N)c3cccc(Cl)c3)n2c2ccccc12 3444890 DGWBYCKXFYGCRG-UHFFFAOYSA-N 435.940 4.883 30 40 IJEB CNC(=S)N/N=C(/C)CCCCCCCCCCCC/C(C)=N/NC(=S)NC 4918082 CNOQEBHOYFFNSW-QFFDILLMSA-N 428.716 4.607 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1 8996789 NWRYNBCBRLQHSL-JOCHJYFZSA-N 432.476 4.898 30 40 IJEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc(Cl)c([N+](=O)[O-])c1 12403900 QVDSUDISVGFOLQ-QJOMJCCJSA-N 440.872 4.562 30 40 IJEB CCn1c([C@H](C#N)/C(=N/S(=O)(=O)c2cccs2)c2ccccc2)nc2ccccc21 12470201 VFXIYVXNFLBCQE-SZTNPAGBSA-N 434.546 4.603 30 40 IJEB CN(C(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1(C#N)CCCCC1 23419182 ZKHPHLLGSCALFU-UHFFFAOYSA-N 436.352 4.566 30 40 IJEB N#Cc1ccc(OCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@@H]2c2ccco2)cc1 95946757 QLFZWAUCSFNVLC-GPHPDZPGSA-N 427.460 4.946 30 40 IJEB C=CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccccc2)s1 101325238 DHLGFQCUSFMVDE-DPEHCCBOSA-N 441.559 4.504 30 40 IJEB Cc1cc(C)c(NC(=O)C[C@@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c(C)c1 101650405 FRTJNQVEUKRCLG-NPNYCVGBSA-N 433.936 4.994 30 40 IJEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1 102800329 RFWDBCJGSVWHQQ-SELCWUDQSA-N 437.496 4.601 30 40 IJEB CC1(C)O[C@H](/C=C2\N=C(c3ccccc3)SC2=O)[C@@H]2CC(=O)c3ccccc3[C@]2(C)O1 103869777 DWPZYQYQVCSEFM-SNJWQUPYSA-N 433.529 4.860 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)c1 218527496 JYNAMGOLBXNQRC-UHFFFAOYSA-N 448.972 4.722 30 40 IJEB C=CCN(Cc1ccc(C(=O)N2CCCC(C)(C)C2)cc1)S(=O)(=O)c1ccc(C)cc1 224480334 QKJBPEKMAIBLPU-UHFFFAOYSA-N 440.609 4.634 30 40 IJEB C=CCN(Cc1ccc(C(=O)N(C)Cc2cccc(C)c2)cc1)S(=O)(=O)c1ccccc1 224521122 SAMIRBKLMZIJNC-UHFFFAOYSA-N 448.588 4.644 30 40 IJEB CC(C)(C)[C@@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)CCc1ccccc1 408927424 WSNQQFMJMSIHOA-INIZCTEOSA-N 442.375 4.775 30 40 IJEB C=CCN1C(=O)S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C1=O 409102660 DXXXGPZBDFEDTC-LICLKQGHSA-N 427.394 4.518 30 40 IJEB COCCN1C(=O)/C(=C/c2cc(C)n(-c3ccccn3)c2C)SC1=Nc1ccccc1 409245890 ALWOJUCQWZNHRJ-YKXMXDARSA-N 432.549 4.740 30 40 IJEB C=CCn1c(COc2c(C)cccc2C)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 9302731 HHUNBELIVWDJOD-MRXNPFEDSA-N 443.598 4.544 30 40 IJEB CCCCN(C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 9445368 RZVXTDUOONYYOL-UHFFFAOYSA-N 445.610 4.562 30 40 IJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC 9479601 NOCOEVZINGQBFZ-UHFFFAOYSA-N 436.581 4.953 30 40 IJEB C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1ccccc1N1CCCC1 12569109 WUJXZAKIYFAWPO-SFHVURJKSA-N 436.625 4.948 30 40 IJEB O=C(/N=C(/NC(=O)c1ccc(F)cc1)Nc1nc2ccccc2s1)c1cccc(F)c1 18152549 OJTHFWTXERWOJW-UHFFFAOYSA-N 436.443 4.613 30 40 IJEB COc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 32124729 BTDIIHIKPAMICX-HNNXBMFYSA-N 426.538 4.575 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 104004721 OHZJRFPOAVXLMJ-GOBYDPEUSA-N 449.547 4.592 30 40 IJEB C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OCC 408899832 WBUJXEIQEZDZTN-UHFFFAOYSA-N 426.896 4.879 30 40 IJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1 1104387 GAXMTOSNOUPDAM-QFIPXVFZSA-N 447.531 4.756 30 40 IJEB COc1ccc(NC(=S)N2CCS[C@H]2c2ccc(C#CC(C)(C)O)cc2)cc1Cl 1441167 ZARWCSOWOYLBHI-FQEVSTJZSA-N 447.025 4.915 30 40 IJEB COc1ccc(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)c(OC)c1OC 2425047 JHJJTPLIWGHOOD-BKUYFWCQSA-N 438.476 4.814 30 40 IJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)NC2CCCCCC2)c1 2620478 AISJPBHQBZUJNZ-UHFFFAOYSA-N 442.581 4.529 30 40 IJEB COc1ccc(OC)c(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1 3219478 RLGFEIHLWATDPN-UHFFFAOYSA-N 448.500 4.522 30 40 IJEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1c(F)cccc1Cl 9517175 URQYDJBJESXYHJ-QRQCRPRQSA-N 432.875 4.816 30 40 IJEB C/N=c1\scc(-c2ccc(C)c(C)c2)n1/N=C/c1ccccc1I 12621085 HOIHPDYVZFRGPX-YQGQAXFOSA-N 447.345 4.851 30 40 IJEB COc1cc([C@@H](C#N)NC(=O)c2cc3c(s2)CC[C@H](C(C)(C)C)C3)cc(OC)c1OC 60342044 ZQMQMYJIOUTKKX-DLBZAZTESA-N 442.581 4.920 30 40 IJEB C=CCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccccc2)s1 101325241 DHLGFQCUSFMVDE-IDTYTIONSA-N 441.559 4.504 30 40 IJEB CCOCCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2Cl)S/C1=N/c1ccccc1 408930160 SSRWQYXMLNJGQT-YISMEOAQSA-N 431.901 4.889 30 40 IJEB C=C(C)Cn1c(SCC(=O)c2ccc(OC)cc2)nnc1-c1ccc(OC)c(OC)c1 834868 QVQIUUMKHSPZLV-UHFFFAOYSA-N 439.537 4.522 30 40 IJEB COc1cc(/C=N/n2c(S)nnc2C(F)(F)F)ccc1OCc1cc(C)cc(C)c1 4136561 RDUXJYYOTKRJRO-YSURURNPSA-N 436.459 4.672 30 40 IJEB N#Cc1ccccc1CS(=O)(=O)NC[C@@H](c1ccccc1Cl)c1c[nH]c2ccccc12 8771141 UFBUKHYDVVBBRJ-QFIPXVFZSA-N 449.963 4.944 30 40 IJEB COc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 9270279 WDLPFJZYVZONPL-KRWDZBQOSA-N 426.519 4.613 30 40 IJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1 9312723 LXYHSQQAJRBHEA-FYSMJZIKSA-N 443.474 4.928 30 40 IJEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1c[nH]c3ccccc13)n1nc(C(F)(F)F)nc1N2 13568028 WNMYFCNYOARCQB-NSPYISDASA-N 439.397 4.787 30 40 IJEB COc1cccc(/C=N/Nc2nnc(N/N=C/c3cccc(OC)c3)c3ccccc23)c1 17418127 GVQNNORKOGKFBX-RYQLWAFASA-N 426.480 4.539 30 40 IJEB N#Cc1ccc([C@H]2[C@H]3C(=O)N(c4cccc5ccccc45)C(=O)[C@@H]3ON2c2ccccc2)cc1 17992475 AKUJOPCVVSTSBO-UODIDJSMSA-N 445.478 4.763 30 40 IJEB COc1cc(C)c(/C=C/C(=O)C[C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C)c1C 20111962 OXULUIQMTVJPRG-CQQBXOTJSA-N 437.536 4.559 30 40 IJEB biogenic CCN1CCN(c2oc(-c3ccc(COc4ccc5ccccc5c4)o3)nc2C#N)CC1 33027216 WTYCSKYSNCZWJX-UHFFFAOYSA-N 428.492 4.680 30 40 IJEB Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@@H](c2cccs2)C2=C(CCCC2=O)N3)cc1 33810240 HUCUIZACQRTJSG-IBGZPJMESA-N 435.574 4.997 30 40 IJEB C=CCSc1ccccc1C(=O)NCc1nc(-c2cccc(Br)c2)no1 219819187 QGTCVVVPLGKXFY-UHFFFAOYSA-N 430.327 4.707 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(C(=O)[C@@H]2C[C@H]2C)CC1 257336543 YOXDKGJAJWILBF-PXDATVDWSA-N 430.592 4.772 30 40 IJEB CCOc1cc(Br)cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1O 408961695 DJZFIFAGSKEDIB-OVCLIPMQSA-N 437.290 4.584 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cn(Cc2cccc3ccccc23)c2ccccc12 409410002 YDVXNSZCHPQYGX-LQBPYSJUSA-N 445.522 4.984 30 40 IJEB COc1ccc(-n2c(N/N=C/c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 8854781 BBILYDOQTYYVFE-MFKUBSTISA-N 430.533 4.781 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2cc(Cl)ccc2c1=O 9085562 KRWNISMIMDJVKC-GJZGRUSLSA-N 439.968 4.694 30 40 IJEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccccc1F)c1ccco1 9186538 DDKIRCXMJRKJJQ-SFHVURJKSA-N 438.411 4.950 30 40 IJEB O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1cnc(N/N=C/c2ccccc2Cl)s1 13894668 HJQOTMWQKRBJSD-LSFURLLWSA-N 426.841 4.924 30 40 IJEB CCCN(CCC)Cc1c(O)ccc2c1O/C(=C\c1cc(OC)c(OC)c(OC)c1)C2=O 20610852 YCQDUPCCROHNRP-NDENLUEZSA-N 441.524 4.656 30 40 IJEB biogenic C=CCn1c(SCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)nc2sc(CC)cc2c1=O 102205963 HWZCIEYNCGZKLW-CMJOXMDJSA-N 445.654 4.726 30 40 IJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1ccc(Cl)cc1Cl 408592473 YJNYNOGRFTZZAL-DQCSXVQWSA-N 442.346 4.932 30 40 IJEB O=C1NC(=Nc2ccccc2I)S/C1=C/c1ccccc1Cl 408748810 HWCNNTLNHZBEDE-NTEUORMPSA-N 440.693 4.836 30 40 IJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(N4CCCC4)cc3OC)S2)cc1 409094268 DBXGPLGWUMREPP-HMAPJEAMSA-N 437.565 4.758 30 40 IJEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccco3)sc2c1 796050 OSTIQCZHNXHCCC-SFHVURJKSA-N 436.445 4.664 30 40 IJEB COC(=O)c1sc(NC(=O)/C=C/c2cc(Cl)cc(Cl)c2OC)c(C#N)c1C 1266809 HWTSFRMHHVMIMR-SNAWJCMRSA-N 425.293 4.682 30 40 IJEB C=CCn1c(SCC(=O)c2cc(C)n(C[C@@H]3CCCO3)c2C)nnc1-c1ccccc1 3421700 MNGCLRPBCYSDKT-FQEVSTJZSA-N 436.581 4.703 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2cc(Cl)ccc2c1=O 9085381 CTGRMFQJQNEGII-CQSZACIVSA-N 441.940 4.558 30 40 IJEB Cc1cc(OCC(=O)O/N=C(\N)Cc2ccc(Cl)cc2Cl)ccc1Br 16282251 CQBNNLBMLIEXSB-UHFFFAOYSA-N 446.128 4.501 30 40 IJEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1c(F)cccc1Cl 97104959 LQRCVQKNSGTJBC-KSFYIVLOSA-N 432.875 4.816 30 40 IJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C 102268733 RQPIDVMMBMEIPJ-TXPKVOOTSA-N 449.020 4.730 30 40 IJEB C=CCOc1ccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)cc1 225826211 SFQLAPFISRANQD-UHFFFAOYSA-N 445.342 4.551 30 40 IJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)cc(Br)c2O)C1=O 409173554 LTAVANXPJLCCIG-GIDUJCDVSA-N 449.713 4.916 30 40 IJEB C=CCn1c(SCC(=O)Nc2c(C)cc(C)cc2C)nc2sc(C)c(C)c2c1=O 2394026 PJKSVLDUCVTZTL-UHFFFAOYSA-N 427.595 4.917 30 40 IJEB COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(Cl)cc3)n2)cc1 6156945 BCGGDKRNZTWJQM-DHRITJCHSA-N 449.902 4.928 30 40 IJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1/C=C/c1ccccc1)c1ccc(Cl)cc1 6446338 YFMILHBHIZZQCC-JYNAJPCDSA-N 447.922 4.546 30 40 IJEB O=[N+]([O-])c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 6473818 HLFSFKDCLFFWDN-HZHRSRAPSA-N 426.440 4.713 30 40 IJEB COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)ccc2OC)C3=O)c1 8917699 JVSPSYGQQDAGQP-QRVIBDJDSA-N 432.428 4.548 30 40 IJEB biogenic CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(F)cc2)s1 9110954 KTGYQRBXTKOOFB-CQSZACIVSA-N 447.538 4.634 30 40 IJEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)ccc21 9166838 JLRWQRQWLDXLBI-UHFFFAOYSA-N 442.581 4.659 30 40 IJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccc(C)cc1 9358967 FEWWOBAIDLBNQK-HSZRJFAPSA-N 437.536 4.563 30 40 IJEB COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Cl)cc3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1 13424171 KZAFXHLVGZUMSI-VXNXHJTFSA-N 427.928 4.747 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)c1cccn(Cc2cccc(C(F)(F)F)c2)c1=O 15882809 ZMPLJVAOQAOECL-UHFFFAOYSA-N 431.801 4.693 30 40 IJEB O=C1/C(=C/NCc2ccc(Cl)cc2)S(=O)(=O)N(Cc2ccccc2)c2ccccc21 20131952 ODFRZBGRKOWCAW-JCMHNJIXSA-N 438.936 4.504 30 40 IJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2)cc1 28629502 DUAMBUUNIINPBY-HXUWFJFHSA-N 433.485 4.708 30 40 IJEB CCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1 78547273 PZCAOXKLDYOOOA-FQEVSTJZSA-N 429.538 4.540 30 40 IJEB Cc1cc(C(=O)Nc2ccc(CC#N)cc2)ccc1NS(=O)(=O)c1ccc(Cl)cc1 224005577 DSXZIMHVNSODBS-UHFFFAOYSA-N 439.924 4.768 30 40 IJEB C#CCOc1cccc(CN2CCC[C@@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C2)c1 227306170 RFQMMVIMEAYNKJ-PXDATVDWSA-N 445.588 4.538 30 40 IJEB COC(=O)c1ccc(/C(C)=N/N2C(=O)CN(Cc3ccccc3)[C@H]2c2ccc(C)cc2)cc1 408972455 CAGXTDJTWIXSCT-FTJHDQQKSA-N 441.531 4.549 30 40 IJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3ccccc3)CC(=O)O4)C2=O)cc1OC 604405119 XAFZCTQPDQHWQI-QLTNSANVSA-N 428.440 4.761 30 40 IJEB biogenic Cc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccccc4)CC3)c3ccccc32)cc1Cl 714734 DUNHWXWHKYFRGO-FVDSYPCUSA-N 444.966 4.896 30 40 IJEB O=C(C1=C(O)C(=O)N(CCc2ccc(O)cc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 717783 IBRYPFLLEDXPQL-QFIPXVFZSA-N 433.891 4.867 30 40 IJEB Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C)C2 2223708 YHHQZLFZISHRPF-LBPRGKRZSA-N 436.562 4.835 30 40 IJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(Cl)cc1 9601459 WKYMPHHJPZOWPK-NWIBBQCFSA-N 443.956 4.885 30 40 IJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N[C@@H]1CCC[C@H](C)[C@H]1C 9612889 RQPIDVMMBMEIPJ-FRQCXROJSA-N 449.020 4.730 30 40 IJEB Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc(O)cc2)c1 9969625 SVWUVFBDHGEBNF-DEOSSOPVSA-N 427.500 4.830 30 40 IJEB Cc1c(C#N)c(NC(=O)CN[C@@H](C)c2ccc3c(c2)CCCC3)n(Cc2ccco2)c1C 12913355 OHRITKITJDEREF-SFHVURJKSA-N 430.552 4.786 30 40 IJEB Cc1ccc(/N=C2\S/C(=C/c3ccc(Br)c([N+](=O)[O-])c3)C(=O)N2C)cc1 15224762 KRPJNADNOIUQME-FBPBHIITSA-N 432.299 4.900 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@@H]2CC=CCC2)C1 19015733 NRTULSFJPFKBGJ-DFHRPNOPSA-N 443.591 4.558 30 40 IJEB C=CCOc1cc(Br)c(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OCC 408590766 HUMLAWPUDBHASV-CIAFOILYSA-N 435.274 4.872 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC 409333812 JPJCXDCVKBUZRI-CYBMUJFWSA-N 444.329 4.572 30 40 IJEB COC(=O)[C@](C)(Cc1ccc(Cl)cc1)NC(=O)c1ccc(C#Cc2ccccc2)cc1 1595562579 ADEDCQYIJUQYGS-SANMLTNESA-N 431.919 4.644 30 40 IJEB N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1C(F)(F)F)OCCO3 1355063 FSBCYOSHUAWCLK-UHFFFAOYSA-N 445.422 4.627 30 40 IJEB C=CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\CCCCCCC(=O)OC 2052959 STIXHJDOQVONMX-BEIQUOEZSA-N 445.610 4.639 30 40 IJEB CCOc1ccc([C@@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 6196437 XJFVYXAHXCBSKV-RUZDIDTESA-N 431.532 4.839 30 40 IJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 9272447 ISQFKFNLCRZKDS-QHCPKHFHSA-N 429.472 4.877 30 40 IJEB N#CCCSc1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 17177973 XTLMWKBRDMYFHH-UHFFFAOYSA-N 443.594 4.509 30 40 IJEB CCOc1ccc(CCC2CCN(C(=O)CCc3c(C)nn(CCC#N)c3C)CC2)cc1 24050767 IZOLAHFQFKCJQL-UHFFFAOYSA-N 436.600 4.616 30 40 IJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 33730842 DGSPNPFDMSEQDG-QFEZKATASA-N 448.479 4.684 30 40 IJEB COc1cc(/C=C2/COc3ccc(Br)cc3C2=O)cc(OC)c1OC(F)F 96973239 WMKUSMJOBHKKTN-WZUFQYTHSA-N 441.224 4.726 30 40 IJEB C#CCOc1ccc(Cl)cc1/C=C1\C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C 409039793 SDZNRKNZDMEJOZ-WQLSENKSSA-N 440.755 4.854 30 40 IJEB Cc1cccc(OCc2nn(CC(=O)Nc3sc4c(c3C#N)CCCC4)c(=S)o2)c1 409151167 AKEZZOVECJLRRV-UHFFFAOYSA-N 440.550 4.544 30 40 IJEB COC(=O)C1=C(C)[C@@](C)(C/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O)C(O)=C(C)C1=O 604377333 VNRQTAPIHLWPOG-SASRHTIMSA-N 448.600 4.872 30 40 IJEB biogenic CCOc1ccc(/C=C2\Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc3C2=O)cc1 1896789 GCKLOGOAVCHNCP-UUYOSTAYSA-N 431.400 4.829 30 40 IJEB COC(=O)CSc1ccc(/C=N/OCc2c(Cl)cccc2Cl)cc1[N+](=O)[O-] 8762682 AKXJVLRDYVWUAN-DNTJNYDQSA-N 429.281 4.717 30 40 IJEB N#CCSc1ccccc1NC(=O)COC(=O)c1ccccc1Nc1ccc(F)cc1 8924175 YBTRXHLRENCBDK-UHFFFAOYSA-N 435.480 4.980 30 40 IJEB COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1ccc(C)cc1 13038385 JICZPLVHNBKPQY-BJMVGYQFSA-N 445.471 4.646 30 40 IJEB O=C1Nc2ccc(Br)cc2/C1=N/N=C\c1ccccc1OCc1ccccc1 16480754 FPAGXMFVGGGWGJ-CFRMEGHHSA-N 434.293 4.803 30 40 IJEB CSc1ccccc1C(=O)OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccccc1 16655863 JKYATAFSTCNKAX-UHFFFAOYSA-N 433.533 4.542 30 40 IJEB COc1ccc2c(Cl)c(C(=O)OCC(=O)NC3(C#N)CCCCC3)sc2c1Cl 21170545 HYVFJVLIRNBSFA-UHFFFAOYSA-N 441.336 4.716 30 40 IJEB C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(OCC)cc3)C(C)=C2C(=O)OCC)c1 408893289 LWFUKCQXZRCVEF-QJOMJCCJSA-N 433.504 4.917 30 40 IJEB CCCN1C(=O)[C@@H](Cc2ccc(OC)c(OC)c2)S/C1=N/c1ccc(OCC)cc1 409145188 NFGVXXWDEWPOGV-VANSDEMISA-N 428.554 4.687 30 40 IJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)c1 409334398 XJPPTZJFRAWNLN-LDADJPATSA-N 428.897 4.580 30 40 IJEB O=C(O)c1cccc(-c2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)o2)c1 1531385278 CTWAWUBMLSPLSK-JVWAILMASA-N 435.439 4.904 30 40 IJEB COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2C)C3=O)cc(OC)c1OC 2105042 VGPSBIYHUCLHAJ-NHDPSOOVSA-N 446.455 4.856 30 40 IJEB biogenic COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 6442944 ROTSCGJYQNSWEQ-CLOONOSVSA-N 447.531 4.547 30 40 IJEB Cc1c(OCc2nnc(SCC(=O)c3ccc(C#N)cc3)n2C)ccc2ccccc12 9328168 UHQWWWCGFGDWBE-UHFFFAOYSA-N 428.517 4.702 30 40 IJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1Cl)c1cccc([N+](=O)[O-])c1 9433832 AGMJLYBNJRVKDM-IBGZPJMESA-N 438.823 4.620 30 40 IJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(F)cc1 14126768 BRBRNYWYIJCBTB-UHFFFAOYSA-N 426.517 4.530 30 40 IJEB CCOc1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1OC 19808714 XQDQCEMJYLQKKO-TURZUDJPSA-N 427.548 4.815 30 40 IJEB CCNC(=S)N/N=C/c1ccc(OCc2ccc3ccccc3c2)c(Br)c1 33732495 GWHYEDTYRAETSK-ZMOGYAJESA-N 442.382 4.999 30 40 IJEB CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1ccc2ccccc2c1 35351898 TWRLFSWHNBJKCR-ZMOGYAJESA-N 442.382 4.999 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1 409315881 OWSPEUFRIOVHCA-UHFFFAOYSA-N 439.357 4.594 30 40 IJEB CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C(C)(C)C)C2 14245099 YWNMQEOKNBVFKW-QUGAMOGWSA-N 435.568 4.597 30 40 IJEB COc1ccc(C2=NN(C)C(=N)/C2=N\Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 25176491 WQDPRXQCCGHKOQ-NJZZXSBJSA-N 443.351 4.828 30 40 IJEB N#C[C@@H](c1ccccc1)c1ccc(NC(=O)CCN2C(=O)COc3ccccc32)cc1Cl 40114440 ZVIUNLCIEANJII-FQEVSTJZSA-N 445.906 4.750 30 40 IJEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(C)cc2)cc1 44859185 RHEQTNGTDXKEML-XMMPIXPASA-N 442.519 4.865 30 40 IJEB C=CCN(Cc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 224468394 LMQBZTAMMREUDV-FQEVSTJZSA-N 434.561 4.555 30 40 IJEB COc1ccc(/C=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3O)n2)c(OC)c1 6924522 DRWFEROMZIPLEC-WGOQTCKBSA-N 426.476 4.979 30 40 IJEB COc1ccccc1C(=O)Oc1ccc2c(c1)O/C(=C\c1cccc(OC)c1OC)C2=O 8918011 FPTXQRXPYOEYEY-XKZIYDEJSA-N 432.428 4.548 30 40 IJEB biogenic Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 9424053 FGYUMFJDYQIKPC-DEOSSOPVSA-N 441.483 4.545 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9461099 PUNGZIKFEABGMD-JOCHJYFZSA-N 448.475 4.562 30 40 IJEB CCOc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)[nH]c2c1 12539549 SCFOTVDCRVGDEZ-LBPRGKRZSA-N 426.567 4.750 30 40 IJEB C=CCn1cnnc1SCC(=O)N(Cc1ccccc1)c1nc2c(C)cccc2s1 12924165 ZAEZRARKPLRTAB-UHFFFAOYSA-N 435.578 4.708 30 40 IJEB CCOC(=O)[C@@H]1C(O)=Nc2sc3c(C)c(C#N)c(N)nc3c2[C@H]1c1ccccc1Cl 20170894 XEEKZGOZUKLYQI-HIFRSBDPSA-N 440.912 4.625 30 40 IJEB C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@H]1c1ccc(OCC)c(OC)c1 20868184 OPWPDOOEIVWQHY-XMMPIXPASA-N 433.508 4.538 30 40 IJEB N#Cc1ccc([C@H]2C=C(c3ccc(Br)cc3)Nc3nc(C(F)(F)F)nn32)cc1 102316373 IXHCWMLMCBACAD-MRXNPFEDSA-N 446.230 4.987 30 40 IJEB COc1cc(/C=N/Nc2nc3ccccc3n2C)ccc1OCc1ccc([N+](=O)[O-])cc1 408659028 OQZFOJPLGCJSEM-ZVHZXABRSA-N 431.452 4.515 30 40 IJEB N#Cc1ccc(NC(=O)CSc2nc3ccccc3c(=O)n2-c2ccccc2Cl)cc1 3308036 IVKOOBJRGQUVLE-UHFFFAOYSA-N 446.919 4.642 30 40 IJEB CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O)c1ccccc1 8917694 YFUMDNDXHJZYNE-LWUPDDLQSA-N 430.456 4.995 30 40 IJEB biogenic COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1OC 8992686 SIUCQOFLLIPVQT-HJPURHCSSA-N 432.476 4.664 30 40 IJEB C=CCn1c(SCc2nnnn2-c2ccccc2)nnc1-c1ccc(Cl)cc1Cl 9790686 PQPDTJZWIYHZQL-UHFFFAOYSA-N 444.351 4.706 30 40 IJEB Cc1ccc(C[C@H]2S/C(=N/N=C/c3cccnc3)N(Cc3ccco3)C2=O)cc1Cl 12195204 TURXOVJGPCFSID-FRMXWXCUSA-N 438.940 4.713 30 40 IJEB C=CCn1c(SCC(=O)c2cccc(Br)c2)nc2sc(CC)cc2c1=O 13109366 WFZGFEJIHFBIKL-UHFFFAOYSA-N 449.395 4.944 30 40 IJEB O=C1CCCC2=C1[C@H](c1ccc([N+](=O)[O-])cc1)n1nc(SCc3ccccc3)nc1N2 17189646 KJFWRKLJYYLXLQ-FQEVSTJZSA-N 433.493 4.501 30 40 IJEB COc1ccc(CC(=O)NC2(C#Cc3cncc4ccccc34)CCCCC2)cc1OC 19560582 YJLDMMUSGRHKQP-UHFFFAOYSA-N 428.532 4.665 30 40 IJEB C=CCN1C(=O)[C@H](Cc2ccc(Br)cc2)S/C1=N/N=C/c1cccs1 100056271 YHTKJZUFLYARBK-RYSKPNPXSA-N 434.384 4.573 30 40 IJEB COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2cccc(C)c2C)C(=O)N1C 101650521 FTNFMXPMDQWFNA-JQBIEYAESA-N 431.945 4.556 30 40 IJEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OC(C)C)c(OCC)c2)C1=O 409083298 ACKSCMBBVMYSGF-XNTDXEJSSA-N 426.332 4.857 30 40 IJEB Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccccc3Cl)c(C#N)c2=O)cc1Cl 409194378 KNUOACGWGVSTJQ-CLFYSBASSA-N 426.259 4.588 30 40 IJEB CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1Cl 6090185 JLMASIYSUHFGTF-DLQQFWPKSA-N 440.927 4.970 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 8896050 MVXCGLQNNHBVLD-JOCHJYFZSA-N 432.476 4.863 30 40 IJEB COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1ccccc1F 9097115 HIZKAMXEGAKRAZ-BRJLIKDPSA-N 442.830 4.851 30 40 IJEB Cc1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1-c1ccccc1 9727908 OVENGZLPFPZSQP-CQSZACIVSA-N 437.594 4.897 30 40 IJEB COc1cc(/C=C2\Oc3cc(OC(=O)c4ccccc4)ccc3C2=O)cc(OC)c1OC 12662296 YUKTZYSHVSDROM-JAIQZWGSSA-N 432.428 4.548 30 40 IJEB biogenic CCc1ccc2[nH]c3nc(N/N=C/c4ccc(-c5ccccc5[N+](=O)[O-])o4)nnc3c2c1 15018375 QXTSOUZGIZNFKM-FSJBWODESA-N 427.424 4.683 30 40 IJEB C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@H](C)C(=O)OC 33933760 DCXYEWBJSCNEGI-UCIPEQHQSA-N 445.600 4.815 30 40 IJEB O=C1C(=O)N(c2ccc(Cl)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1 100439772 YBVNZUFHNRNDAC-YDJIHCHBSA-N 434.835 4.875 30 40 IJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nccs2)cc1 102368717 ZQEBLLGGILAWHY-YDJIHCHBSA-N 434.517 4.865 30 40 IJEB FC(F)(F)C(F)(OC(F)(F)[C@](F)(Cl)I)C(F)(F)F 103539189 QQZFVLFYMUODCG-UWTATZPHSA-N 428.391 4.683 30 40 IJEB COc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)ccc1OCc1ccc(C(=O)O)o1 409384347 AFJQONOKFIZOFA-LSHDLFTRSA-N 430.800 4.878 30 40 IJEB CC(C)(C)c1nn(Cc2cccc(Br)c2OC(F)F)c(O)c1CCC#N 534633205 JJFJTISYTSKXPC-UHFFFAOYSA-N 428.277 4.755 30 40 IJEB C=CCn1c(SCc2nnc(-c3ccc(F)cc3)o2)nc2sc(CC)cc2c1=O 3446773 WXEUKPBQZXPCPZ-UHFFFAOYSA-N 428.514 4.688 30 40 IJEB COc1cccc(/C=C2\Oc3cc(OCC(=O)Nc4cc(C)ccc4OC)ccc3C2=O)c1 8972049 HDJCACBKSRKRSB-CFRMEGHHSA-N 445.471 4.646 30 40 IJEB O=C(/C=C\Nc1ccc(OC(F)(F)F)cc1)c1ccc(I)cc1 16400626 YVRNJTXNJRVSLT-KTKRTIGZSA-N 433.167 4.998 30 40 IJEB C=CCOc1cccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)c1 30854278 DWNDSJYMMNZPDC-UHFFFAOYSA-N 442.924 4.958 30 40 IJEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(CC)cc4)CC3)c2c1 44167688 PHWOYESKKMOKKL-UHFFFAOYSA-N 428.536 4.923 30 40 IJEB C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccccc3Cl)c(OC)c2)SC1=S 59167696 ISDKIZMPWCOIBV-LDADJPATSA-N 445.949 4.955 30 40 IJEB Cc1c(CCOC(=O)C23C[C@H]4C[C@@H](CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1 100586925 DAXQJPQBDIYTPZ-XCGOXOSTSA-N 438.613 4.919 30 40 IJEB COc1cc(N2CCCC2)c(OC)cc1/C=N\c1ccc(I)cc1 409107404 RPUCJTHZCWRMIZ-BKUYFWCQSA-N 436.293 4.659 30 40 IJEB C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C(C)C)cc3)C2=O)c2ccccc21 409236551 STTXBFODVAXCPY-KGENOOAVSA-N 429.545 4.782 30 40 IJEB COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1OCc1ccccc1Cl 657728 HMIWADGTJRWIEE-ZVHZXABRSA-N 444.940 4.548 30 40 IJEB CCc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1C 992418 XIYZFRPIYLPELG-DVCONVQISA-N 446.370 4.602 30 40 IJEB COc1ccc(C(=O)OCC#CCSc2nnc(-c3cccc4ccccc34)o2)cc1 2401864 PYNKKMZSVFDYAC-UHFFFAOYSA-N 430.485 4.851 30 40 IJEB in-vitro COCc1cc(C)nc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)c1C#N 6177746 HXRXPKCQHQAZFS-FOKLQQMPSA-N 425.286 4.877 30 40 IJEB COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Oc2ccccc2)c1 9370813 AGAPHKHNYQBLCX-QHCPKHFHSA-N 429.472 4.704 30 40 IJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccs3)ccc2O1 9375098 ZRHBLDNJDMHOPT-OYHNWAKOSA-N 431.513 4.850 30 40 IJEB COc1ccc(-c2n[nH]c(S[C@H](C)C(=O)/C=C3/N(C)c4ccccc4C3(C)C)n2)cc1 22132787 MBQWTVFBJYOPTJ-HFITWMCCSA-N 434.565 4.842 30 40 IJEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCc2ccc(F)cc2)cc1 32828879 FNGFYVSRKMGXPN-QFIPXVFZSA-N 446.507 4.728 30 40 IJEB C=CCn1c(SCCOc2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 34807813 UZCCKMPDBJZELY-OAQYLSRUSA-N 436.581 4.762 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC)c2ccccc12 409335563 OZWWPPRZWRQHTG-UHFFFAOYSA-N 437.341 4.968 30 40 IJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(Cl)c(O)c(OC)c1 2055229 UPOJXCYFWKNXTA-IBGZPJMESA-N 433.932 4.611 30 40 IJEB CCn1c2ccccc2c2cc(-c3nn(-c4ccccc4)cc3/C=N/NC(N)=S)ccc21 3182181 GBBBNYDJLGOTRM-JFLMPSFJSA-N 438.560 4.834 30 40 IJEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1cccc(C(=O)O)c1 4618687 CYRHHFSCAYXIIS-WPWMEQJKSA-N 446.503 4.560 30 40 IJEB COc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 6015298 ZGRZUUICQJVUFJ-DEOSSOPVSA-N 446.547 4.947 30 40 IJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@@H]3c3cccnc3)sc2c1 6281969 XKYNLIMTLDBXFI-FQEVSTJZSA-N 445.475 4.922 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nnc1-c1ccncc1 9253191 YVJLPEQRBRSTOQ-ZDUSSCGKSA-N 429.343 4.652 30 40 IJEB C=CCn1c(NC(=O)c2ccccc2Cl)c(C(=O)OCC)c2nc3ccccc3nc21 9339734 OIRUULVHCBRPFM-UHFFFAOYSA-N 434.883 4.853 30 40 IJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CSc3nnc4n3CCCCC4)c2C#N)C1 13109760 VNYSKOCHYKUPBZ-AWEZNQCLSA-N 443.642 4.819 30 40 IJEB Cc1ccc(NC(=O)C/C(N)=N/OCC(=O)Nc2ccc(/N=N/c3ccccc3)cc2)cc1 13145565 UYCNQUOZGOOMSB-ZQHSETAFSA-N 444.495 4.667 30 40 IJEB COC(=O)c1sc(NC(=S)NC(=O)c2cccc3c(Cl)cccc23)c(C#N)c1C 14269829 NLUMCNKHFCKMJO-UHFFFAOYSA-N 443.937 4.648 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(C(C)C)cc2)cc1 20171003 VXDIALUPDBOOKO-XMMPIXPASA-N 448.563 4.515 30 40 IJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1O[C@H](C)CC 408930299 VBIYOEUXDFTHBO-NQVMIIHZSA-N 427.364 4.557 30 40 IJEB COc1cc(OC)c(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(OC)c1 408962588 IFDDGCPGVSBQGL-CXUHLZMHSA-N 439.320 4.911 30 40 IJEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O 408982725 DZCGVXIUFNHLLB-XSFVSMFZSA-N 430.416 4.732 30 40 IJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1 409284753 VZSOQXOKDDXFMH-UHFFFAOYSA-N 435.325 4.955 30 40 IJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)cc1 956611 CUTHBVZLMDAFNG-FMCGGJTJSA-N 432.428 4.548 30 40 IJEB biogenic C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1cccc(Cl)c1 2443823 PTUGSFXABPLKQI-UHFFFAOYSA-N 428.945 4.914 30 40 IJEB CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1Cl 6090186 JLMASIYSUHFGTF-ZTHZXAOBSA-N 440.927 4.970 30 40 IJEB C=CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1[C@H]1COc2ccccc2O1 14242657 VXMXSZKLADWPCT-OAHLLOKOSA-N 433.942 4.667 30 40 IJEB C=CCN(C(=O)CN1CCC[C@H]1C(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1 26458337 RRYSNFIBKSZDEM-FQEVSTJZSA-N 432.351 4.616 30 40 IJEB Cc1ccc(CSc2nnc(NC(=O)CSCc3ccc(C#N)cc3)s2)cc1 40129216 PTFMNJQKSULUBA-UHFFFAOYSA-N 426.592 4.882 30 40 IJEB Cc1cc(N=C2NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)cc(C)c1Br 408754600 NYNOWFDSRGTFCU-DHDCSXOGSA-N 432.299 4.866 30 40 IJEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OCC)c1OCc1ccccc1C#N 408806791 BHGQPAQKYMRUPS-BKUYFWCQSA-N 434.517 4.931 30 40 IJEB C=CCn1c(C)c(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)c2ccccc21 408817565 NOOMKUUFVDTNSP-KGENOOAVSA-N 429.545 4.584 30 40 IJEB C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OCC)c1OCc1ccc(F)cc1 409229311 NACVBPKOPPYQPK-KGENOOAVSA-N 438.499 4.835 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12 1501952 MHLQEKUNWVJTTL-NFJKTXFASA-N 448.305 4.743 30 40 IJEB biogenic C/C(=N\N=C1\N=C(O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccco1 16136731 YEOOPDYWERWCIB-BMZJSHLCSA-N 425.297 4.767 30 40 IJEB CCOP(=O)(C/C(=N/NC(C)(C)C)C(=O)Nc1nc2ccc(C)cc2s1)OCC 17211606 QTHKSXGQJBENKX-JCMHNJIXSA-N 440.506 4.553 30 40 IJEB CCOC(=O)[C@H]1C(O)=Nc2sc3c(C)c(C#N)c(N)nc3c2[C@H]1c1ccccc1Cl 20170893 XEEKZGOZUKLYQI-UKRRQHHQSA-N 440.912 4.625 30 40 IJEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1 25326337 JJGLOMUVUBWRBN-MFKUBSTISA-N 428.367 4.639 30 40 IJEB CCc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cccc(C)c3)C(=O)c3ccccc32)cc1 103321595 GMQDPAMGZPULCI-VYIQYICTSA-N 430.529 4.928 30 40 IJEB C=CCN(Cc1ccc(C(=O)NC2CCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224481091 XTSFOYBBWBPUFS-UHFFFAOYSA-N 447.000 4.779 30 40 IJEB Cc1ccc(C)c(N=C2NC(=O)/C(=C/c3cc(Br)cc([N+](=O)[O-])c3O)S2)c1 408721207 MJZQNRSUCDEJJE-CHHVJCJISA-N 448.298 4.571 30 40 IJEB O=C(O)COc1ccc(/C=N/c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)cc1 408986192 OMKAWFFSVNKGRJ-JFLMPSFJSA-N 448.544 4.771 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 409357536 JPLWHRUGWKCPFD-UHFFFAOYSA-N 440.286 4.870 30 40 IJEB Cc1ccc(-c2nnc(SCC(=O)NC3(C#N)CCCC3)nc2-c2ccc(C)cc2)cc1 8861593 CATFHALAJYTBIN-UHFFFAOYSA-N 443.576 4.867 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)c(OC)c1 9370870 JXLLXHZXSQGUMM-QHCPKHFHSA-N 429.472 4.795 30 40 IJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2cccc3ccccc23)c([N+](=O)[O-])c1 12566291 BMWJXYAWUYNPCY-XQNSMLJCSA-N 440.525 4.615 30 40 IJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)cc2)cc1OC 13549825 OSLTVWPMLYHBNP-WAIKUNEKSA-N 432.476 4.664 30 40 IJEB COc1cc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc(OC)c1OC 13552819 UCYUTRZEGUHRIK-MWTRTKDXSA-N 446.503 4.967 30 40 IJEB CCOc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)cc1 13653873 NKQRCPWAUJRMMD-XKZIYDEJSA-N 440.448 4.608 30 40 IJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccccc2F)sc1C 102878533 SPYLXBKJSBOHEQ-GHNGSUTGSA-N 426.444 4.664 30 40 IJEB Cc1cc(C)cc(N(Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)S(C)(=O)=O)c1 222386454 JUGNNOXKKWFHNZ-UHFFFAOYSA-N 447.560 4.588 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2cccc(F)c2)cc1)S(=O)(=O)c1ccc(C)cc1 224478906 RPXQRFNBQCQMMQ-UHFFFAOYSA-N 438.524 4.763 30 40 IJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccccc3)CC(=O)O4)C2=O)cc1 1081801565 RVIUITIKMPHAAT-DBRLUCFCSA-N 426.424 4.530 30 40 IJEB CC/N=C1/S/C(=C\c2cn(CC(=O)Nc3ccccc3)c3ccccc23)C(=O)N1CC 1211908 VMBAKLRSLDQHBD-YCBMQGOFSA-N 432.549 4.592 30 40 IJEB CCOc1cc(C#N)cc(Br)c1OC(=O)c1ccc(Br)cc1 12794447 NCHVELWKVNVXRX-UHFFFAOYSA-N 425.076 4.701 30 40 IJEB CCOC(=O)c1cccc(CSc2nc(O)c(C#N)c(-c3ccc(Cl)cc3)n2)c1 15859800 IVBADERUADGEDP-UHFFFAOYSA-N 425.897 4.843 30 40 IJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1ccccc1F 30823042 VHCLARNODXQKQK-SANMLTNESA-N 445.494 4.715 30 40 IJEB C=CCn1c(Sc2ncnc3sc(C)c(C)c23)nnc1[C@H]1COc2ccccc2O1 48250636 ITAXKHTYOKIQNC-MRXNPFEDSA-N 437.550 4.749 30 40 IJEB COc1cc(/C=N/O)cc(Br)c1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409088583 FQDIOXXBFGURHY-IFRROFPPSA-N 435.152 4.985 30 40 IJEB COc1ccc(Br)cc1/C=C1\Oc2cc(OC(=O)c3ccco3)ccc2C1=O 2407343 ZACQNBABBIZZSN-GRSHGNNSSA-N 441.233 4.886 30 40 IJEB O=C(C[C@@H]1S/C(=N\N=C2CCCCCCC2)NC1=O)Nc1ccccc1C(F)(F)F 8385068 YQLJDOURTPLTCA-INIZCTEOSA-N 440.491 4.722 30 40 IJEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1ccc(C)c(Cl)c1 8385109 GLWYDOGHYHVBSF-GLEDVZQVSA-N 431.945 4.637 30 40 IJEB Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1Cl 9601182 XTESZOYYQAYWNC-UHFFFAOYSA-N 443.985 4.678 30 40 IJEB O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1cnc(N/N=C/c2ccc(Cl)cc2)s1 9659578 DZXHGDFCBFYQGY-LSFURLLWSA-N 426.841 4.924 30 40 IJEB C=CCOc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)c1 10315095 YWDFZOFEFAVMNJ-UHFFFAOYSA-N 436.533 4.921 30 40 IJEB COc1ccc2[nH]c(SCC(=O)Nc3c(C#N)c4c(c5c3CCCC5)CCCC4)nc2c1 12371488 AHKPVRARDSITJB-UHFFFAOYSA-N 446.576 4.932 30 40 IJEB Cc1ccc2c(=O)cc(CSc3nnc(/N=C(\O)c4cccs4)s3)[nH]c2c1C 33063909 ZSOVCZBMLDTDDW-UHFFFAOYSA-N 428.564 4.987 30 40 IJEB COC(=O)/C(=N/Nc1cccc(C)c1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 2199909 RUMQSZASIBMRMV-QYQHSDTDSA-N 443.532 4.933 30 40 IJEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 8740788 XGAFVXPCIAKNQR-HSZRJFAPSA-N 428.488 4.960 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(Cl)c2)cc1F 26459039 QKXLHFHDXHWXBX-HXUWFJFHSA-N 441.842 4.859 30 40 IJEB C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1ccc(OCc2ccccc2)cc1 26842149 REQXTFWAGSPHQT-QHCPKHFHSA-N 448.544 4.645 30 40 IJEB O=C1C(=O)N(c2cccc(Cl)c2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1 102801955 DOCOBSOWSRBCBT-YDJIHCHBSA-N 434.835 4.875 30 40 IJEB CCCCCCCCOc1c(Cl)cc(C=C2C(=O)NC(=S)NC2=O)cc1Cl 408539308 VGTDHDGDCCWHCB-UHFFFAOYSA-N 429.369 4.647 30 40 IJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1ccccc1I 408551601 OLQIDLMHLQCGKF-ZROIWOOFSA-N 440.693 4.836 30 40 IJEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(CC)cc2)C1=O 408804720 GWXYALSLWLGUFG-CJLVFECKSA-N 426.472 4.633 30 40 IJEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(O)c(Br)c2)S1 408853909 ZPLSSZCJEWEHHC-CHHVJCJISA-N 439.718 4.708 30 40 IJEB C=CCOc1ccccc1C=C1C(=O)N(c2ccccc2)C(=S)N(c2ccccc2)C1=O 408877149 QGGVKAPDLUPXME-UHFFFAOYSA-N 440.524 5.000 30 40 IJEB CCOc1cc(/C=N\OCc2ccccc2)ccc1OCC(=O)Nc1ccccc1OC 409017442 WPXORGVIUVLSEY-QQXSKIMKSA-N 434.492 4.662 30 40 IJEB C=C(C)Cn1c(SCC(=O)Nc2cccc(C)c2)nc2sc3c(c2c1=O)CCCC3 641518 VPDVDLOEEXCFRH-UHFFFAOYSA-N 439.606 4.952 30 40 IJEB O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1cccs1 2363903 NYPSOCBVGJNPIT-UHFFFAOYSA-N 435.324 4.513 30 40 IJEB CCOC(=O)c1ccc(/N=C2\S/C(=C/c3cc(OC)ccc3OC)C(=O)N2CC)cc1 8438105 JUSSMLVVQFHWKU-ZSICUCBDSA-N 440.521 4.504 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12 8918444 WXTDWTMLFMQYPE-MXCHMSEPSA-N 444.015 4.938 30 40 IJEB biogenic N#Cc1c(SCCCC(=O)Nc2nccs2)nc2c(c1C(F)(F)F)CCCC2 9422543 YOOZMMFCTSHJJP-UHFFFAOYSA-N 426.489 4.818 30 40 IJEB Cn1c(/N=C/c2cc([N+](=O)[O-])c3ccccc3c2O)nc2ccc(Br)cc21 16363855 AEDCDFZYCQUHIH-UFFVCSGVSA-N 425.242 4.853 30 40 IJEB CC/N=C1/S[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1C1CCCCC1 17084540 RJDQGDMFGQZOSN-UFIXSJTLSA-N 428.385 4.975 30 40 IJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1cccs1 20503254 TUCYXGDMSVKZIN-DEOSSOPVSA-N 433.533 4.638 30 40 IJEB C=CCn1c(SCC[S@](=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 32931564 WTDSBZSWWZKRIP-MHTXLSKPSA-N 444.647 4.669 30 40 IJEB COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccs1 100165467 AWYCDGOCNHAJFB-MFKUBSTISA-N 447.516 4.524 30 40 IJEB C=CCOc1ccc(/C=C(\Sc2nnc(-c3cc(OC)cc(OC)c3)o2)C(=O)O)cc1 408635285 ZVYJJRCNJGUPNV-GRSHGNNSSA-N 440.477 4.536 30 40 IJEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)S1 409128088 IKVDZCOTCJWEEE-UNOMPAQXSA-N 431.920 4.516 30 40 IJEB N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)C2(Cc3cccc(F)c3)CCCCC2)CC1 1539379512 QKTUMQVXAUSHTQ-XMMPIXPASA-N 437.534 4.867 30 40 IJEB CN1C(=O)S/C(=C\c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 1205485 QXADBFYEMZCEIT-MFOYZWKCSA-N 429.295 4.566 30 40 IJEB C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@](C)(CC)OC3 1813625 GJKYNBVLLYVQCA-QFIPXVFZSA-N 428.579 4.975 30 40 IJEB CCN(CC)c1ccc(/C=C2\CCC(/C=N/N=C/c3cccnc3)=C2N2CCOCC2)cc1 4872158 IFUPFELSZJZFLF-WAONNJHDSA-N 443.595 4.796 30 40 IJEB C=CCNC(=S)N/N=C/c1cccc(OCCCOc2ccc(C(C)(C)C)cc2)c1 6023008 SSXPSDKXVRPBPB-NLRVBDNBSA-N 425.598 4.816 30 40 IJEB CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2ccc(OC)c(OC)c2)C1=O 8435595 DQZKQDRXNXAEHD-WQRHYEAKSA-N 445.924 4.901 30 40 IJEB C[C@@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)c2C1 9384073 ASASBPLVONJLDQ-CQSZACIVSA-N 433.895 4.680 30 40 IJEB CC(=O)Nc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 9592389 HJIXWMUMOHBJLH-OAQYLSRUSA-N 442.519 4.737 30 40 IJEB CCN(CC)S(=O)(=O)c1ccc(NN=C2CCC(c3ccccc3)CC2)c([N+](=O)[O-])c1 12601439 ACRHZIZJRAUEIW-UHFFFAOYSA-N 444.557 4.751 30 40 IJEB CC(=O)c1ccc(N/N=C2\C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)cc1 13942172 NBIYLTWOVRKEGH-PLRJNAJWSA-N 437.912 4.857 30 40 IJEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 19681432 IHHAYWRDKPQOOM-UHFFFAOYSA-N 443.532 4.518 30 40 IJEB C=CCN1c2ccc(C(=O)Nc3ccc(OCC)cc3)cc2-c2ccccc2S1(=O)=O 33271898 OIHCKLNHUHDFDK-UHFFFAOYSA-N 434.517 4.699 30 40 IJEB 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(-c2ccc(Cl)cc2Cl)o1 100231508 KAVJCDIIBKZEAM-BUOINMKLSA-N 427.287 4.640 30 40 IJEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N/Nc1cccc(Cl)c1 100507661 OSNQFIJYQGFRCH-HAVVHWLPSA-N 440.872 4.562 30 40 IJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223134571 PYZDQUMBFOALIL-RUZDIDTESA-N 446.978 4.825 30 40 IJEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1cccc(Cl)c1Cl 408587909 HQYPOURKUMZECO-YISHUAEESA-N 442.346 4.932 30 40 IJEB O=C(NCc1ccc(/C=N/c2ccccc2F)o1)C(=O)Nc1ccc(Cl)c(Cl)c1 408782852 KGHBVBFWXHATAZ-YSURURNPSA-N 434.254 4.731 30 40 IJEB C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cc(Cl)ccc2C)C1=O 408799960 MBSOCROMXBKUCD-MHWRWJLKSA-N 431.275 4.533 30 40 IJEB CCOc1cc(/C=C2\Cc3ccccc3C2=O)cc(I)c1OCC 409368536 AWSJVRYGQXIASB-OQLLNIDSSA-N 434.273 4.911 30 40 IJEB CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 937294 CMYRDBALZSJNJN-SCLBCKFNSA-N 434.565 4.733 30 40 IJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nnc1-c1ccccc1 1035364 GMMWQGMHHMYHIW-OAHLLOKOSA-N 449.605 4.920 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 1107996 MNKFHZVLDPUCIS-LQDNNDEMSA-N 448.305 4.743 30 40 IJEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)cc1Cl 9334485 YPPYGKBTCHWEMC-HXUWFJFHSA-N 438.842 4.666 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1Cl 9471336 FRNYKUOZPMHZRM-OAQYLSRUSA-N 434.879 4.835 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2F)C2=C(C[C@@H](c3ccco3)CC2=O)N1 13567205 NBUVFHQHSGCTBW-VOIUYBSRSA-N 443.478 4.814 30 40 IJEB CCCCCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCC)nn32)cc1OC 27644589 LAMLJPRBVNVWNB-NRFANRHFSA-N 442.585 4.990 30 40 IJEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)cc([N+](=O)[O-])c1O 408912882 OMLZTEMDMVDRTC-ZIKOHYJISA-N 427.482 4.630 30 40 IJEB N#Cc1cccc(NC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)c1 663982 GIVUDYJFZCFIKF-UHFFFAOYSA-N 430.455 4.843 30 40 IJEB N#CCCn1cc([C@@H](CC(=O)c2ccc(Br)cc2)C(=O)O)c2ccccc21 2488931 SDCHITMWRYRRFA-QGZVFWFLSA-N 425.282 4.759 30 40 IJEB Cc1cc(C)nc(/N=C(/N=C(\O)C(F)(F)F)NCCc2c[nH]c3ccc(Cl)cc23)n1 8770789 QXJIQZUNIDYATK-UHFFFAOYSA-N 438.841 4.567 30 40 IJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2F)no1 9312679 GGJSGGHKRZVXFJ-NRFANRHFSA-N 436.439 4.692 30 40 IJEB CCOc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1 9461132 GXNMVOIXPUFGQF-JOCHJYFZSA-N 444.443 4.911 30 40 IJEB C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccc(Cl)cc1 9483214 YMSWQBHFSRXDER-INIZCTEOSA-N 437.971 4.920 30 40 IJEB COc1ccc(CN/N=C/c2cc(C)n(-c3ccccc3Br)c2C)cc1OC 20196205 AOSMRTNBAJYLJN-AFUMVMLFSA-N 442.357 4.998 30 40 IJEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1ccc(OCc2ccc(C(=O)O)cc2)cc1 59105838 UVQPZYGGSYVJOH-FYJGNVAPSA-N 448.475 4.995 30 40 IJEB CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1 102586869 RMJCGIVVIGDMBE-YDJIHCHBSA-N 429.900 4.579 30 40 IJEB CCOC(=O)C1=C(C)N=C2SC=CN2[C@H]1c1ccc(OCc2ccccc2C#N)cc1 108025999 RBSBULPVJHKURT-QFIPXVFZSA-N 431.517 4.905 30 40 IJEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCC(N)=O 409208612 CVXASPTYBIDPKL-BYEGDDEQSA-N 439.581 4.784 30 40 IJEB COCc1cc(C)nc(SCC(=O)Nc2cc(C)c(C)cc2Br)c1C#N 713407 NJKAFYVAPSQCKG-UHFFFAOYSA-N 434.359 4.518 30 40 IJEB COc1ccc(/C=C2\Oc3cc(OCC(=O)c4ccccc4)ccc3C2=O)c(OC)c1OC 2102837 LIUCROLEAGBXJC-QRVIBDJDSA-N 446.455 4.590 30 40 IJEB biogenic Cc1nn(C)c(Cl)c1/C=N/OC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C 2577770 YBFISIFEOIGAHU-QPSGOUHRSA-N 427.675 4.843 30 40 IJEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccc(Br)cc1F 8741188 PJXQHBQTSBNCFZ-LSFURLLWSA-N 432.253 4.745 30 40 IJEB O=C1CCCC2=C1[C@H](c1ccc(F)cc1)c1c(nc(SCc3ccccc3)[nH]c1=O)N2 17189581 YOXHJTJIPFFHHS-IBGZPJMESA-N 433.508 4.766 30 40 IJEB COc1ccc(CN/N=C/c2cc(C)n(-c3ccc(C(=O)OC(C)C)cc3)c2C)cc1OC 20196269 MERDULZYQQIJIB-LQKURTRISA-N 449.551 4.800 30 40 IJEB Cc1nc(SCC(=O)OCc2ccc(C(=O)Nc3ccccc3)cc2)c(C#N)c(C)c1C 25054290 DMWZJCBKBLIYBV-UHFFFAOYSA-N 445.544 4.966 30 40 IJEB COc1ccc([C@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 96336838 XMBAVTARULETSF-QFIPXVFZSA-N 427.541 4.507 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2ccc(Cl)cc2)cc1 102495005 FUDKYUROYRNCIQ-MRJHHRETSA-N 447.874 4.973 30 40 IJEB O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(O)/C=C/c1ccccc1 102866778 DXRNOFPZWAOQQM-VCLBYKBQSA-N 426.428 4.777 30 40 IJEB Cc1ccc(/N=N\c2ccc(N=C[C@@H]3C(=O)NC(=O)N([C@H]4C[C@H]5CC[C@H]4C5)C3=O)cc2)cc1 408534496 MEGSVSMJSUAJHM-BWNFYZDRSA-N 443.507 4.996 30 40 IJEB C#CCOc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc1OCC 409246982 AIMOBQLYQPFFKA-DEDYPNTBSA-N 426.925 4.951 30 40 IJEB O=S(=O)(NCCc1ccccc1)c1cc(/C(O)=N/c2cccc(Cl)c2)ccc1F 3022331 DEGLEXRKCHMTCP-UHFFFAOYSA-N 432.904 4.636 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2cc(Cl)ccc2c1=O 9085561 KRWNISMIMDJVKC-CABCVRRESA-N 439.968 4.694 30 40 IJEB CN(C(=O)COC(=O)c1ccc(-c2nc3ccccc3s2)s1)C1(C#N)CCCCC1 12690932 QIOUAAUMGPEZKY-UHFFFAOYSA-N 439.562 4.866 30 40 IJEB Cc1cccc2sc(NC(=O)C3CCN(c4oc(-c5ccco5)nc4C#N)CC3)nc12 12974944 GUDRAMVPIWBLKE-UHFFFAOYSA-N 433.493 4.580 30 40 IJEB O=C1/C(=C\NCc2ccccc2Cl)S(=O)(=O)N(Cc2ccccc2)c2ccccc21 20558927 QRELPWMUPPUUSI-PXLXIMEGSA-N 438.936 4.504 30 40 IJEB COc1cc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)ccc1O 409181471 BBKBAVGGIRQUAN-JOWQQVNMSA-N 449.938 4.821 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]12 1501955 XEQXCYZIGYXNMC-ZKKFKWFVSA-N 448.305 4.743 30 40 IJEB biogenic O=c1c(Cl)c(N(Cc2ccccc2)/N=C/c2ccccc2)cnn1Cc1ccccc1 8399106 SVFNCNCJOLRTLD-JVWAILMASA-N 428.923 4.986 30 40 IJEB COc1ccc(/N=C2\S/C(=C\c3cc(Br)ccc3OC)C(=O)N2C)cc1 9236655 OMYQKPIYIWCNFZ-WQZDFCHPSA-N 433.327 4.700 30 40 IJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)c(OC)c2)cc1 9427757 IYIKTKKXSCCPAH-HSZRJFAPSA-N 445.471 4.582 30 40 IJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cccc(Cl)c1 9601440 VYBZQDHLRJILHQ-IPQBESIJSA-N 443.956 4.885 30 40 IJEB CC1=NN(c2nc(-c3ccccc3O)cs2)C(=O)/C1=N\Nc1cccc(C(F)(F)F)c1 12403911 XNPUAWFIJGZNIE-ONUIUJJFSA-N 445.426 4.725 30 40 IJEB COc1cc(/C=N/O[C@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OC(F)F 21702279 HKUOXLIFXLXUOJ-AKBIMGJMSA-N 446.494 4.517 30 40 IJEB COc1cc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)ccc1OCC#N 106740763 LJROHGUWIWJDMO-ZDLGFXPLSA-N 432.860 4.627 30 40 IJEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1Cl 409034303 QFFVBYMDXNDKEW-RGEXLXHISA-N 428.941 4.908 30 40 IJEB COCCN1C(=O)S/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O 409125743 ASSFBNGKQDVQJW-YBFXNURJSA-N 441.578 4.589 30 40 IJEB CCCn1c(C)cc(CN2CCC[C@@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)c1C 585295298 TZKQPUBOSBSRNT-LJQANCHMSA-N 434.613 5.361 30 40 IJEB N#Cc1c(NS(=O)(=O)c2ccccc2)n(C2CCCCC2)c2nc3ccccc3nc12 2318058 NXRSUFATSKABKM-UHFFFAOYSA-N 431.521 4.762 30 40 IJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(C)C)cc2)c(OC)c1 6190876 IUKKHBHZUAILCP-IQGLISFBSA-N 444.535 4.834 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Cl)c2)cc1 8740572 OOFRMQBOPFMDQV-FQEVSTJZSA-N 438.867 4.818 30 40 IJEB C=CCn1c(SCC(=O)N2CC[C@H](C)Sc3ccccc32)nnc1-c1cccnc1 9871887 KFWMCKZLTOXMGE-INIZCTEOSA-N 437.594 4.536 30 40 IJEB CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 102891668 MQCUWRSWRQLYLR-JBCNATCCSA-N 436.464 4.690 30 40 IJEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cccc(OCc2ccc(C(=O)O)cc2)c1 408528177 CYLKGJONWNGCCX-STZFKDTASA-N 430.485 4.855 30 40 IJEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3c(C)cccc3C)c2)SC1=S 408576691 QJVITCIQORGCSY-UYRXBGFRSA-N 438.574 4.708 30 40 IJEB C=CCc1cc(/C=C2\S[C](Nc3cc(C)ccc3OC)NC2=O)cc(OCC)c1O 408802883 IUDIHQHXTQIMKW-UHFFFAOYSA-N 425.530 4.599 30 40 IJEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2cccc(C)c2C)NC1=O 409103839 WZYFQPQPLSADKQ-XKZIYDEJSA-N 437.565 4.812 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4F)cc3)c2C)C1=O 409135527 YYAOTNCTNDAFNV-BUVRLJJBSA-N 445.494 4.891 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC(C)C)cc1 1531303539 WHOQNONRKDNLBM-YDZHTSKRSA-N 428.330 4.781 30 40 IJEB CC[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccc(OC)cc1 10343852 RNMHSWQQEPFNID-JOCHJYFZSA-N 447.579 4.665 30 40 IJEB COc1cc(/C=C(\C(=O)C(=O)O)c2ccc3ccccc3n2)cc(Cl)c1OC(C)C 12609402 HUAHZLVEKOQNDI-YBEGLDIGSA-N 425.868 4.878 30 40 IJEB C=CCN1c2ccc(C(=O)Nc3ccccc3OCC)cc2-c2ccccc2S1(=O)=O 33271897 NSPFPMQCRRCYDC-UHFFFAOYSA-N 434.517 4.699 30 40 IJEB C=CCOc1ccccc1/C=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1 33572099 PAWZENYVGNCUHZ-OQKWZONESA-N 425.444 4.994 30 40 IJEB C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1cc2ccccc2[nH]1)c1ccccc1 36617823 NWWSQGCYDSQWPL-GCWVKOLTSA-N 435.487 4.701 30 40 IJEB CCOc1cc(C#N)ccc1OCC(=O)Nc1ccnn1Cc1ccc(C(C)(C)C)cc1 40012221 YOBANTBOPCHXSX-UHFFFAOYSA-N 432.524 4.517 30 40 IJEB COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nn32)c1 97964550 RNKZJHVBSWKOEO-OAQYLSRUSA-N 436.512 4.740 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)CC(C)(C)C)CC1 257284163 PBLQRRNDGOQJGN-UHFFFAOYSA-N 433.596 4.638 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2cccnc2)CC1 257298509 RLZXMWZEDFYZGZ-UHFFFAOYSA-N 439.559 4.516 30 40 IJEB Cc1ccc(/N=C2\S/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)N2C2CCCCC2)cc1 408910993 IMSOMYSNLLPNJW-NUVWRXCPSA-N 449.576 4.796 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1c(OCc2ccc(F)cc2)ccc2ccccc12 409409754 WVRHSKNCMBTTDF-QXVOXHNYSA-N 440.474 4.699 30 40 IJEB CCOC(=O)c1c(NC(=O)CSc2nc(CC)c(C)cc2C#N)sc2c1CCCC2 663290 BBZGQSXLRIFSJC-UHFFFAOYSA-N 443.594 4.672 30 40 IJEB COc1ccc([C@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)C2(C#N)C#N)cc1Br 8747789 JQLLMUOVGXVQGB-VTNYDHBTSA-N 439.353 4.990 30 40 IJEB C=CCn1c(SCC(=O)N(C)Cc2ccc(C)cc2C)nnc1-c1ccc(OC)cc1 9644199 UXSJSBZSNJTUKY-UHFFFAOYSA-N 436.581 4.507 30 40 IJEB CC(=O)N[C@H]1C(=O)N2C(=C(C(=O)c3ccccc3)[C@H]1c1ccccc1)Sc1ccccc12 13126387 XWUUMCVGQNXEJZ-FYYLOGMGSA-N 440.524 4.522 30 40 IJEB Cc1ccc(-c2cc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)c3ccccc3n2)o1 23436758 VXPMPWGAIJYAKF-UHFFFAOYSA-N 436.515 4.633 30 40 IJEB O=C1[C@@H](Cc2ccccc2)S/C(=N/N=C/c2ccc([N+](=O)[O-])cc2)N1c1ccccc1 28294238 ZUBHGCXIPICGIE-UYPRLEJESA-N 430.489 4.676 30 40 IJEB CCOc1ccc(/N=C/c2cc(I)c(OCC)c(OC)c2)cc1 113864365 JBSMUROQOHRPOJ-UDWIEESQSA-N 425.266 4.848 30 40 IJEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 408729139 XWTZTBKJJFLLAW-RBRCFPEQSA-N 443.502 4.764 30 40 IJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3Cl)c(OCC)c2)C1=O 409050155 ZOLZIGLRPDKDCK-DEDYPNTBSA-N 427.909 4.987 30 40 IJEB CCOc1ccccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531131592 NMIHMLXOGNOMAV-QRVIBDJDSA-N 428.330 4.737 30 40 IJEB Cc1sc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c(C#N)c1C 2181077 UYTUMVXMCBIKBL-UHFFFAOYSA-N 446.561 4.610 30 40 IJEB COc1ccc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc1OCc1ccccc1 9425358 YBCQWQARXGKZKN-DEOSSOPVSA-N 428.488 4.785 30 40 IJEB CCc1ccc(N2C(=O)C[C@@H](c3ccc(OC)c(OC)c3OC)C3=C2CCCC3=O)cc1 13567911 GYKLAVYHGZDAKP-IBGZPJMESA-N 435.520 4.802 30 40 IJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 14091851 QPTQHXWESVXXCW-UHFFFAOYSA-N 442.972 4.756 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(C)cc2)cc1 16732542 IYZDRDYEBFEUSW-XMMPIXPASA-N 440.499 4.733 30 40 IJEB COc1cccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)c1 32984226 RBOKKIMDYFTOEK-UHFFFAOYSA-N 425.893 4.998 30 40 IJEB CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\Nc1sc2c(c1C#N)CCC2 100552412 POZFDYBFLZMKMG-YBEGLDIGSA-N 427.327 4.589 30 40 IJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1 101287361 KEULLOFBYQLEAI-ZHHPLPSFSA-N 426.472 4.581 30 40 IJEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)CCc1nc(-c2ccsc2)no1 102886253 GMQQYAZDBKCOMU-XDOYNYLZSA-N 426.567 4.641 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1)S(=O)(=O)c1ccccc1 224473029 WQCQNVCYYPHPPW-UHFFFAOYSA-N 442.487 4.594 30 40 IJEB CCc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 6197655 LVIJGEURIREENX-RUZDIDTESA-N 431.532 4.839 30 40 IJEB N#CCCN(C(=O)CN1CCC[C@@H]1c1ccc2c(c1)OCCCO2)c1cccc(Cl)c1 10101568 HRISSYUFZDIKGX-OAQYLSRUSA-N 439.943 4.585 30 40 IJEB N#Cc1c(N)nc(Sc2ccc([N+](=O)[O-])cc2C=O)c(C#N)c1-c1ccc(Cl)cc1 13574015 VKTMWDDNSPKTBP-UHFFFAOYSA-N 435.852 4.599 30 40 IJEB COc1c(C(=O)NC(=S)Nc2ccccc2C#N)cc2ccccc2c1Br 19631218 DUULFNGLXFBHCY-UHFFFAOYSA-N 440.322 4.609 30 40 IJEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 102170116 SXPMDMSMFWTWLD-NXLSWJSLSA-N 442.515 4.738 30 40 IJEB O=C1C(=O)N(c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1 102539904 DNFNOPFKYSIWDO-NHFXJNLRSA-N 434.835 4.875 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(OC)cc2)cc1 102611038 IKUXGISHKUBTGF-MOBKVPTQSA-N 449.890 4.984 30 40 IJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccs3)ccc2O1 102735419 OHEPDELVJWIOSI-IXBTYZTBSA-N 431.513 4.693 30 40 IJEB O=C1C(=O)N(c2cccc(Cl)c2)[C@@H](c2ccc3c(c2)OCO3)/C1=C(\O)c1ccccc1 102930977 FDTHNGJTNWRROE-MRJHHRETSA-N 433.847 4.695 30 40 IJEB Cc1cc(Cl)ccc1N/N=C1\C(=O)N(C2CSC2)c2ccc(Br)cc21 223761807 SLWBLSAXBWOXEY-XLNRJJMWSA-N 436.762 4.689 30 40 IJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1c(C)cccc1C 408575464 LOGWSFYLZNONPN-UHFFFAOYSA-N 441.483 4.792 30 40 IJEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1 409371093 DASUTEUZRNBQBN-FOKLQQMPSA-N 426.369 4.789 30 40 IJEB CNC(=S)N/N=C(\C)CCCCCCCCCCCC/C(C)=N/NC(=S)NC 8618744 CNOQEBHOYFFNSW-GJHDBBOXSA-N 428.716 4.607 30 40 IJEB Cc1nc2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C/C1=CC[C@H]2C[C@@H]1C2(C)C 13686693 PWPJPCGGMJRMHE-PTFVLFIESA-N 425.330 4.775 30 40 IJEB COc1ccc(C(F)(F)F)cc1NC(=O)C(Br)(C(F)(F)F)C(F)(F)F 68574714 CMFJADLAJMZEFD-UHFFFAOYSA-N 448.079 4.911 30 40 IJEB biogenic CC(C)c1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102401908 QQEIPOQGYBWRJJ-ZHHPLPSFSA-N 429.520 4.519 30 40 IJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)c1 102702822 YCZYTDVJXHBUDS-AYWGPLOBSA-N 428.488 4.840 30 40 IJEB Cc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1C 408589809 MZBFUAZHLYXKFO-SRZZPIQSSA-N 438.400 4.573 30 40 IJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(-c3cccc(Cl)c3)o2)C1=O 409081151 NBFPTIIKLZQSSU-WJDWOHSUSA-N 431.897 4.558 30 40 IJEB CC1(C)SC(=S)N(/N=C/c2ccc(Cl)cc2)[C@H]1N(O)C(=O)NC1CCCCC1 1055224 SCUOTUULRVBKKE-GKXUUXLPSA-N 441.022 4.846 30 40 IJEB CCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc12 2245526 WPZRKEXFIOTGJQ-RWPZCVJISA-N 428.540 4.702 30 40 IJEB COC(=O)C1=NN(c2ccccc2C)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2384481 LJOMXDWIGKEMBY-QFIPXVFZSA-N 439.562 4.720 30 40 IJEB COc1ccc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CCC3)OCCCO5)cc1 9129997 CZHKCKQKAUPPFV-NRFANRHFSA-N 429.516 4.860 30 40 IJEB biogenic N#C[C@H](c1nc2ccccc2s1)c1cnn(Cc2ccc(Cl)cc2)c(=O)c1Cl 9409905 XYCAYWXXLHQBPR-AWEZNQCLSA-N 427.316 4.864 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2F)cc1 9472444 ZCSDGEAQFPRBCW-JOCHJYFZSA-N 433.435 4.762 30 40 IJEB CC(C)CNc1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)s1 9726857 WLJVFJORTQJIHI-LBPRGKRZSA-N 435.644 4.927 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3 13134996 HWTJAQOBXRKNTG-ZDUSSCGKSA-N 443.569 4.781 30 40 IJEB N#Cc1ccc(/N=N/c2cc(C(=O)c3ccccc3)sc2N2CCOCC2)c(C#N)c1 16476903 VDPCKMSOVRSQCU-CYYJNZCTSA-N 427.489 4.974 30 40 IJEB COCc1cc(C)nc(NN=Cc2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c1C#N 252427204 WJKWNGZKFJRTOB-UHFFFAOYSA-N 425.832 4.676 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc1OCC 408813002 DBMUNSDAYBTFKB-UHFFFAOYSA-N 431.896 4.653 30 40 IJEB CC(C)Oc1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc1Br 409031782 BDNBBPOPGKRFOY-GEVRCRHISA-N 425.142 4.950 30 40 IJEB N#Cc1ccccc1COc1ccc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1 409130247 GVKKVYZSRQFMFG-HMAPJEAMSA-N 439.496 4.538 30 40 IJEB Cc1ccccc1Oc1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)cc2)cc1 409221828 VJDVUHWFVRWDMH-OVVQPSECSA-N 430.504 4.776 30 40 IJEB O=C(O)c1ccc(-c2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)o2)cc1 1531385389 HWQMKFRGLSBNFJ-JVWAILMASA-N 435.439 4.904 30 40 IJEB C#CC(=O)N(c1cccc(C(F)(F)F)c1)[C@@H](C(=O)NC1CCCCC1)c1cccs1 1376664 MUZPYLFWCDLDRS-HXUWFJFHSA-N 434.483 4.923 30 40 IJEB C#CCOc1ccc2ccccc2c1/C=C1\SC(Nc2cccc(C(=O)O)c2)=NC1=O 2076183 ULKMVQSOYDMDND-STZFKDTASA-N 428.469 4.632 30 40 IJEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)c1C 2619631 DEQLPJUVIIDWNM-UHFFFAOYSA-N 429.549 4.909 30 40 IJEB CCc1sc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br 6197584 YPKVRULXYTYEPA-GOSISDBHSA-N 438.387 4.850 30 40 IJEB COCCCn1c(C)cc(C2=CSC(=C3C=CC(=NC(=O)c4ccco4)C=C3)N2)c1C 8943764 FYMSZCAAGSCHEE-UHFFFAOYSA-N 435.549 4.988 30 40 IJEB N#Cc1c(NC(=O)[C@@H](Sc2ncnc3nc[nH]c23)c2ccccc2)sc2c1CCCC2 13572751 DZZHSGPKSHXHAG-SFHVURJKSA-N 446.561 4.637 30 40 IJEB CC(C)(C)c1nnc(/N=C(\O)CN2CCC[C@@H](c3ccc(-c4ccccn4)cn3)C2)s1 19688686 MVNGRXHEHXNLGZ-QGZVFWFLSA-N 436.585 4.760 30 40 IJEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(Cl)cc3)c2)SC1=S 408577865 VBAONVCFCFWWCX-PDGQHHTCSA-N 444.965 4.745 30 40 IJEB COC(=O)c1cccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(F)cc4)NC3=O)c2C)c1 408961166 BANDOGSDZFSKNJ-FYJGNVAPSA-N 449.507 4.911 30 40 IJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccc(N(C)C)cc3)cc12 409277983 CMCDJVUVVYPLJH-UHFFFAOYSA-N 438.487 4.767 30 40 IJEB COc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3N2)cc1 3010970 WWECYCCQMOLQFC-HKUYNNGSSA-N 441.413 4.676 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C(C)=O)c1 9283032 FKEMPHJPBQOACK-UHFFFAOYSA-N 434.517 4.523 30 40 IJEB C=CCN(Cc1ccc(Br)s1)C(=O)c1ccc(CSc2nnc[nH]2)cc1 9463350 GFBNCGFLQWCDQB-UHFFFAOYSA-N 449.399 4.749 30 40 IJEB COc1ccc(C(=O)/C=C/c2ccc(OC(F)F)c(OC)c2)cc1CSCC(=O)O 13134260 ZFLUZVGSZLALOP-ZZXKWVIFSA-N 438.448 4.519 30 40 IJEB COc1ccc([C@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 13567780 CRNAAVSYKHXACK-GOSISDBHSA-N 435.520 4.876 30 40 IJEB CCOc1ccccc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)n1CC 14152412 WUBUWOTXFXXLSM-UHFFFAOYSA-N 441.944 4.620 30 40 IJEB CN1CCc2nc(SCC(=O)Nc3c(Cl)cc(Cl)cc3Cl)c(C#N)cc2C1 19690965 LQJOQRJBWJQQQR-UHFFFAOYSA-N 441.771 4.632 30 40 IJEB COc1ccc(CN/N=C/c2cc(C)n(-c3ccc(Cl)cc3[N+](=O)[O-])c2C)cc1OC 20196733 GSFGJDHDMOOJDP-DHRITJCHSA-N 442.903 4.797 30 40 IJEB CCOc1cccc(/C=N/c2cccc(-c3nn4c(C(F)(F)F)nnc4s3)c2)c1O 98086966 QGAWBIXOMNWBDM-AUEPDCJTSA-N 433.415 4.727 30 40 IJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Cl)c2)cc1 101287831 KCMHMXOQWYDPPL-MOBKVPTQSA-N 446.890 4.926 30 40 IJEB N#Cc1ccccc1CO/N=C/c1cccn1-c1ccc(I)cc1 408596238 QMHHOTKYUOGTOO-LPYMAVHISA-N 427.245 4.504 30 40 IJEB O=S(=O)(N/N=C/c1ccc(OCc2ccccc2Cl)c(Cl)c1)c1ccccc1 408898146 UZSAPZSZNOOUHJ-YDZHTSKRSA-N 435.332 4.885 30 40 IJEB CCc1ccc(C(=O)C2=C(C(F)(F)F)Nc3ncnn3[C@H]2c2cccc([N+](=O)[O-])c2)s1 2730095 ZFZPKPKFVKRYJY-HNNXBMFYSA-N 449.414 4.524 30 40 IJEB COc1cc(Br)c(Br)c(/C=N/c2ccc([N+](=O)[O-])cc2)c1O 16194679 YKKISRRSMWEKDI-REZTVBANSA-N 430.052 4.585 30 40 IJEB Cc1ccc(C(=O)C2=CN(c3ccc(N(C)C)cc3)c3cc(F)ccc3S2(=O)=O)cc1 32984349 GQXIOVAWDYLPOI-UHFFFAOYSA-N 436.508 4.850 30 40 IJEB C=CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 224376624 KLHPMIOQPVLSOD-FQEVSTJZSA-N 434.561 4.867 30 40 IJEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cc(C)cc(C)c2)C1=O 408897267 IRNLXXNEDPSAOS-PXLXIMEGSA-N 426.472 4.688 30 40 IJEB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)cc1 409168220 LMSACRGPBDDPFH-CIAFOILYSA-N 443.484 4.802 30 40 IJEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(CCC)C2=O)cc1OCC 409230766 GHQBAWMGNVJXAO-RVDMUPIBSA-N 426.332 4.859 30 40 IJEB C=CCOc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409280005 JACZEQSRNQFAPB-UHFFFAOYSA-N 432.705 4.568 30 40 IJEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)o1 409329239 CPVZBUSYIZJGRP-KEBDBYFISA-N 432.482 4.953 30 40 IJEB COc1ccc(Br)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385173 QMFKCTRALZGFPH-ZVHZXABRSA-N 434.293 4.717 30 40 IJEB CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 2062032 MBBMBSUKUVUMHE-XMMPIXPASA-N 447.531 4.618 30 40 IJEB O=C1/C(=N/Nc2ncnc3sc4c(c23)CCCC4)c2ccccc2N1Cc1ccccc1 6143144 XCLXMQAUMHLJPB-XAYXJRQQSA-N 439.544 4.933 30 40 IJEB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)NC1(C#N)CCCCC1 8862120 UZBLSUXAQPSNHS-OAHLLOKOSA-N 434.569 4.585 30 40 IJEB O=C1C(Nc2cccc(Br)c2)=C(n2nnc3ccccc32)C(=O)c2ccccc21 9638306 ZDWFGMROGLBECY-UHFFFAOYSA-N 445.276 4.554 30 40 IJEB Cc1nc2cc(NC(=O)c3ccccc3SCC(=O)Nc3cccc(C#N)c3)ccc2o1 9683376 JVVQXHNWHPIZSE-UHFFFAOYSA-N 442.500 4.991 30 40 IJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4C)ccc3C2=O)c(OC)c1OC 11869430 XRFHCDHOYVJDTL-XKZIYDEJSA-N 446.455 4.856 30 40 IJEB biogenic Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1cccc(C#N)c1 13014191 DMJQPOQFAJMFIF-UHFFFAOYSA-N 425.897 4.573 30 40 IJEB CSc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1 13567234 FQOFQLRGOCITIQ-WNSKOXEYSA-N 433.577 4.965 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1-c1ccc(OC)c(OC)c1 14083705 GIYHBLCPEHNFPE-UHFFFAOYSA-N 444.944 4.533 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2cccnc2)cc1 19153154 DJQPFDHULWCXHU-DEOSSOPVSA-N 437.499 4.692 30 40 IJEB CCCOc1ccccc1/C=N/Nc1nnc(C)c(N/N=C/c2ccccc2OCCC)n1 27579510 WBVAPATYIIWALV-ZZZAPRPPSA-N 447.543 4.650 30 40 IJEB CCOc1ccc(C(=O)C2=CN(c3ccc(OC)cc3)c3ccccc3S2(=O)=O)cc1 32984298 YRWOEWZTUNGIFP-UHFFFAOYSA-N 435.501 4.744 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C(/N=N\c2ccccc2)c2nc3ccccc3[nH]2)c([N+](=O)[O-])c1 50647999 TUAPOQRHXNALEU-DUZZDETOSA-N 430.384 4.937 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1Cl 59136066 MEWJVHSDELBCIQ-XYOKQWHBSA-N 449.290 4.816 30 40 IJEB O=C1/C(=C\c2cc(Br)c(O)c(Br)c2O)Sc2ccccc21 96580894 VHHHVJAFGMJUDW-IZZDOVSWSA-N 428.101 4.952 30 40 IJEB COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2ccc(C)cc2C)C(=O)N1C 101649817 HOQLFXGGAOSZPX-JQBIEYAESA-N 431.945 4.556 30 40 IJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 102368806 PKSBZBUTDFOLCF-AYWGPLOBSA-N 446.478 4.630 30 40 IJEB C=CCSc1nnc(NC(=O)COc2ccc(C(C)C)cc2Br)s1 224525218 IGZKRKQMHTVSRE-UHFFFAOYSA-N 428.377 4.720 30 40 IJEB Cc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)cc1 408778429 ULXHHCGSRMOKAI-CIAFOILYSA-N 433.327 4.580 30 40 IJEB CCOc1ccc(/N=C/c2cc(I)c(OC)c(OCC)c2)cc1 409214250 XBFKXTYSHBLOQB-UDWIEESQSA-N 425.266 4.848 30 40 IJEB COc1cc(/C=N/O[C@@H](C)C(=O)Nc2cccc(Cl)c2Cl)ccc1OC(F)F 3330795 MNBSUWZUUSNABE-ABTNGYCASA-N 433.238 4.981 30 40 IJEB Cc1ccc(C(=O)N2N=C(c3ccccc3)C[C@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1 9553774 KBKGHPVBXZTJRC-KRWDZBQOSA-N 448.338 4.767 30 40 IJEB Cc1cc(C)c2nc3c(cc(C#N)c4nc5ccc(Br)cc5c(=O)n43)cc2c1 9672747 JUCOVUMAQAUNTI-UHFFFAOYSA-N 429.277 4.800 30 40 IJEB C=CCn1c(C)nn(CN(C)Cc2cn(-c3ccccc3)nc2-c2ccccc2)c1=S 14189748 SVDQESZXWXWTHL-UHFFFAOYSA-N 430.581 4.851 30 40 IJEB C=CCN(Cc1coc(-c2cccs2)n1)S(=O)(=O)c1ccccc1C(F)(F)F 21283444 DNUKMXVGXJHZBB-UHFFFAOYSA-N 428.457 4.799 30 40 IJEB C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2cccc(Cl)c2)c1=O 28537741 PRXAHOCJEJIVTQ-UHFFFAOYSA-N 444.944 4.531 30 40 IJEB C=CCn1c(COc2ccccc2F)nnc1SCc1noc(-c2ccsc2)n1 32908186 SMEGQGDFUZQXIC-UHFFFAOYSA-N 429.502 4.586 30 40 IJEB COc1ccc([C@@H](CNc2oc(-c3ccccc3[N+](=O)[O-])nc2C#N)N2CCCCC2)cc1 40373989 XQNWGOCROAHGPY-JOCHJYFZSA-N 447.495 4.769 30 40 IJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1cc(F)ccc1C 59176634 SYIUMSPXGFMLGW-UHFFFAOYSA-N 440.544 4.838 30 40 IJEB C/C=C1/C[N@+]2(CC(=O)c3ccc(OC)cc3)CC[C@@]34C(=Nc5ccccc53)/C(=C/O)[C@H]1C[C@@H]42 524731671 GTQAVIPQANKOIJ-MUZJVJPCSA-O 441.551 4.913 30 40 IJEB biogenic C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1cccc(C)c1 2448414 KALHXJFHSNUZOL-UHFFFAOYSA-N 443.370 4.933 30 40 IJEB Cc1ccc(-n2c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc2-c2ccccc2)cc1C 2622951 BKAJOSIHZIRTOZ-DEOSSOPVSA-N 433.581 4.698 30 40 IJEB N#Cc1ccc(CSc2nnc(NC(=O)c3ccccc3Br)s2)cc1 3355635 AFPSVZRUHOWVQF-UHFFFAOYSA-N 431.340 4.717 30 40 IJEB CCn1c(SCC(=O)Nc2sc(C)c(C)c2C#N)nnc1-c1ccc(Cl)cc1 3375731 HDZFTCPFCAAIPA-UHFFFAOYSA-N 431.974 4.899 30 40 IJEB C=CCN1C[C@H](c2nc3ccccc3n2CCOc2ccc(/C=C/C)cc2OC)CC1=O 6014697 QOSYHYFLASJACX-BTZGUFSASA-N 431.536 4.659 30 40 IJEB CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Cl)c(OCC#N)c(OC)c3)S2)cc1 8438931 OPAHHVQKPNNISM-LDADJPATSA-N 427.913 4.705 30 40 IJEB N#Cc1ccc(CSc2ccccc2C(=O)Nc2cccc(C(=O)NC3CC3)c2)cc1 9764345 XPLNSPRUIGCMMH-UHFFFAOYSA-N 427.529 4.995 30 40 IJEB CC1(C)Cc2nc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)c(C#N)cc2CO1 13592875 OBZBAQKUQOWMBG-UHFFFAOYSA-N 438.575 4.716 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@H]2c2ccc(OCC=C)cc2)cc1 16741321 QSYSRRKCXBUXQO-QHCPKHFHSA-N 431.488 4.581 30 40 IJEB COc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 19535474 CSTXPNHRQULPID-QHCPKHFHSA-N 439.552 4.881 30 40 IJEB COc1cc2c(cc1OC)CCN(C)C(C(=O)c1cccc(NC(=O)c3ccccc3)c1)=C2 62001594 BGJZELOXPKRFDR-UHFFFAOYSA-N 442.515 4.668 30 40 IJEB biogenic O=C1C(Nc2ccc(Br)cc2)=C(n2nnc3ccccc32)C(=O)c2ccccc21 100825251 HQSSJTGCTIYXBK-UHFFFAOYSA-N 445.276 4.554 30 40 IJEB COc1ccc(/N=C2\C(=O)N(CN3CCCCCC3)c3ccc(Br)cc32)cc1 101560124 RUNRQMDUOTZADI-FLFQWRMESA-N 442.357 4.759 30 40 IJEB CCc1nnc(S/C(=C\c2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)O)o1 408631935 NKIGVHYVTSRHQW-JAIQZWGSSA-N 430.489 4.724 30 40 IJEB COc1ccc([C@H]2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2Cc2ccccc2)cc1 626146 UZSAVLNAQGCPCF-VWLOTQADSA-N 427.500 4.793 30 40 IJEB CCOCCCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1ccc(Cl)cc1 3220949 JAEUBQBPSGRYIP-UHFFFAOYSA-N 440.956 4.872 30 40 IJEB COc1ccc(C(=O)/C=C/c2cn(C[C@@H](O)CN3CCCCCC3)c3ccccc23)cc1 8430664 SFTBTYLQZYDNTR-UXZSZYKQSA-N 432.564 4.783 30 40 IJEB CCOc1cc(C(=O)NC(=S)Nc2sc(C)c(C)c2C#N)cc(OCC)c1OCC 8831550 XADQFJDYKDXTJL-UHFFFAOYSA-N 447.582 4.560 30 40 IJEB COc1ccccc1-c1nnc(SCC(=O)Nc2cccc(C#N)c2)n1-c1ccccc1 9507916 CAULZQFQSCSYIX-UHFFFAOYSA-N 441.516 4.545 30 40 IJEB C[C@@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)o1 12987637 KPCZILPUHDVXFM-LLVKDONJSA-N 444.513 4.501 30 40 IJEB O=C1C[C@H](c2cccc(OCc3ccc(F)cc3)c2)C2=C(O1)C(=O)c1ccccc1C2=O 32069773 ILFTZQROARMHAI-OAQYLSRUSA-N 428.415 4.769 30 40 IJEB Cc1cc(C)c2nc(NCCCNC(=O)c3ccc(Br)cc3)c(C#N)cc2c1 35313083 UJXHDVFGZKQKSB-UHFFFAOYSA-N 437.341 4.718 30 40 IJEB CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@@H]1c1ccc(Br)cc1 103098307 JSQQSCLGBSVVMK-WOOAAIBNSA-N 444.325 4.680 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc(OCc2cccc3ccccc23)cc1 245226960 UFGCTMJRHAWPPK-OGUPRHQYSA-N 448.522 4.806 30 40 IJEB Cc1ccc(/C=N/n2c(-c3ccc(Br)cc3)cs/c2=N/C[C@H]2CCCO2)o1 255961407 TUIYRTGTKHIZNR-AYAYPHECSA-N 446.370 4.842 30 40 IJEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(Br)cc1OC 409211744 JZVQESVFGRNGNP-MUKZLEBASA-N 441.391 4.946 30 40 IJEB CCN1C(=O)/C(=C\c2cccn2-c2cccc(C(=O)O)c2)S/C1=N/c1ccc(F)cc1 409245776 YZEFOJFFJHUPPH-YJECAWTJSA-N 435.480 4.939 30 40 IJEB C=CCOc1ccc(Br)cc1[C@@H]1C(C(=O)OCC)=C(C)N=C2SC=CN21 409370823 UKMYJYBHGSZBBG-QGZVFWFLSA-N 435.343 4.782 30 40 IJEB CSc1cccc(N2C(=O)C(Nc3ccc(Cl)cc3)=C([n+]3ccc(C)cc3)C2=O)c1 2388173 WEHUPSPOZLCVKC-UHFFFAOYSA-O 436.944 4.512 30 40 IJEB CCCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1 9242907 XZSIRMAQUHRPTF-OAQYLSRUSA-N 436.464 4.846 30 40 IJEB O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccncc1)c1cccc(N2CCCC2=O)c1 12766742 VPRLQFGJMNPRGG-VAWYXSNFSA-N 434.499 4.957 30 40 IJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3CN3CCC[C@@H](C)C3)C1=O)cn2C 20663680 ALLOFORPFNVPQA-JKHIYUEESA-N 432.520 4.741 30 40 IJEB CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCc1cn2ccccc2c1C#N 23078567 JCOMUWXVGQEZMI-HXUWFJFHSA-N 444.318 4.616 30 40 IJEB COc1cccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 32124730 BTDIIHIKPAMICX-OAHLLOKOSA-N 426.538 4.575 30 40 IJEB COc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1O 408752080 FIEMXXAJYMAJHL-RIYZIHGNSA-N 439.718 4.708 30 40 IJEB O=C(COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Cl)Nc1ccccc1 408931793 QJIQRPVISFUAIA-WPWMEQJKSA-N 449.938 4.945 30 40 IJEB CCOc1cc(OCC)c(/C=N/n2c(S)nnc2-c2ccccc2)cc1Br 409052988 FYNRNBGAZNGYDP-CIAFOILYSA-N 447.358 4.676 30 40 IJEB C=CCOc1ccccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409281952 FQRXCFZDOOTSQX-UHFFFAOYSA-N 426.314 4.729 30 40 IJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 2066177 BTFMUFSBPLKRKS-OAQYLSRUSA-N 426.513 4.932 30 40 IJEB Oc1ccc2ccccc2c1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1 9296476 YKNGVAZGCBMSIV-PCLIKHOPSA-N 425.496 4.520 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2ccc(C)cc2)cc1 9358130 VMVHMJCPOWVXHA-MOBKVPTQSA-N 427.456 4.628 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccccc1 9448596 PFARKANGONEGRV-UHFFFAOYSA-N 443.370 4.933 30 40 IJEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)s1 9487505 CXPSJBKPFWYAFY-KRWDZBQOSA-N 437.546 4.660 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nnc1-c1ccccc1OC 12602098 MISXHGDMBRNGFM-VUHPKUFZSA-N 428.602 4.561 30 40 IJEB Cn1c(SCCC(=O)Nc2ccc(C#N)cc2)nc2scc(-c3ccccc3)c2c1=O 12780964 OPSXENHSABPUQR-UHFFFAOYSA-N 446.557 4.655 30 40 IJEB COc1ccc(-c2noc(CCCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)n2)cc1 19816437 XLLNDVBSZBVZLD-CQSZACIVSA-N 436.537 4.765 30 40 IJEB C=CCn1c(SCc2cc(=O)oc3c(C)c(O)ccc23)nnc1-c1ccccc1OC 23525058 XTWMBHRGGAQIJV-UHFFFAOYSA-N 435.505 4.552 30 40 IJEB C=CCn1c(=O)c2ccccc2n2c(SCc3ncc(-c4cccc(Cl)c4)o3)nnc12 32668385 NFQUXOGRZIYPNK-UHFFFAOYSA-N 449.923 4.831 30 40 IJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102649370 BVHHMHSSOLMHJK-YJBPAFNHSA-N 439.511 4.940 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccccc1 224469803 KXFDXGZNPMULEH-UHFFFAOYSA-N 440.952 4.969 30 40 IJEB C=CCN(Cc1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1)S(=O)(=O)c1ccccc1 260565393 NREQCIBICUJGCI-HXUWFJFHSA-N 446.572 4.655 30 40 IJEB COC(=O)C1=C(C)N(c2ccc(F)cc2)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O 408984302 ISYGLZGZVWPPES-DEDYPNTBSA-N 448.406 4.871 30 40 IJEB O=C1CCCC2=C1C(c1cccc(OCc3ccc(C(=O)O)cc3)c1)C1=C(CCCC1=O)N2 409074106 RWWLUULTEYCBQY-UHFFFAOYSA-N 443.499 4.665 30 40 IJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1c(O)ccc2ccccc12 409144863 LMUCWJICXHBORI-PYAUOHCOSA-N 444.490 4.772 30 40 IJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C/c2cccc(OC)c2OC)C1=O 2895502 ZLLBRPUXRPXDRH-SFQUDFHCSA-N 445.924 4.901 30 40 IJEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 3013343 KOOQLOCLRSQUQM-QHCPKHFHSA-N 446.503 4.942 30 40 IJEB Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCC[C@H]2c2ccc3c(c2)OCCCO3)c1 12809828 HHLKOAPBNPNOJH-QHCPKHFHSA-N 433.552 4.549 30 40 IJEB C=CCN(C(=O)CCc1c(C)c2ccc(OC)cc2oc1=O)c1nc2c(s1)CCCC2 21843703 KRNSRAKPPOPSOT-UHFFFAOYSA-N 438.549 4.597 30 40 IJEB CCOc1cc(C(=O)OC)cc(N/C=C/C(=O)c2ccc(Br)cc2)c1OCC 44843455 CBNOPMUZUFDTRP-ZHACJKMWSA-N 448.313 4.842 30 40 IJEB 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(-c2ccc(Cl)c(Cl)c2)o1 100386837 HNTJFVNJZYXPAF-AQZBMWFUSA-N 427.287 4.640 30 40 IJEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)cc(C)c1Br 408762410 KNGYBYRHQHZFKH-PXNMLYILSA-N 431.311 4.686 30 40 IJEB O=C(COc1ccccc1/C=N/Nc1ccc(C(F)(F)F)cn1)Nc1ccc(F)cc1 409098606 QUIHXROZAADFKZ-LUOAPIJWSA-N 432.377 4.703 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)cc1 409374339 MVSQTDYFIPPOGK-DEDYPNTBSA-N 436.533 4.852 30 40 IJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3ccc(O)cc3)sc2c1 796067 OGACSBPYQLLQNH-HXUWFJFHSA-N 446.484 4.995 30 40 IJEB Fc1cccc(Cl)c1COc1ccccc1/C=N/n1c(S)nnc1C(F)(F)F 1918448 DPGJRPCFUQKZTD-LIMNOBDPSA-N 430.814 4.839 30 40 IJEB O=C(/C(=C(\S)Nc1cccc2ccccc12)[n+]1ccccc1)c1ccc2c(c1)OCCO2 9403864 YQCWHBGIGOFXDI-UHFFFAOYSA-O 441.532 4.949 30 40 IJEB C=CCn1c(COc2ccccc2F)nnc1SCc1nc(-c2cccs2)no1 9465426 OYSWFOULATVKEH-UHFFFAOYSA-N 429.502 4.586 30 40 IJEB COc1ccc(-c2nnc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)n2C(C)C)cc1 9631962 VXRIEHAFKNXNQV-UHFFFAOYSA-N 441.944 4.790 30 40 IJEB CCN1C=C(c2csc(N/N=C/c3ccc(OC)cc3)n2)[C@@H](c2ccccc2)NC1=O 12408254 LZWPYUIOGQTNSK-HLQTZPMBSA-N 433.537 4.725 30 40 IJEB COc1cc2c(cc1OC)/C(=C/C(=O)CCCOc1ccc(Cl)cc1Cl)NCC2 13576618 CIZFEGHKCZHXRP-UNOMPAQXSA-N 436.335 4.926 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc(Cl)c2)cc1 16805738 ZZXAORQHQBLPGJ-NRFANRHFSA-N 441.911 4.520 30 40 IJEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccc(F)cc1 20033988 AOTBUDQCHMXPKW-LZYBPNLTSA-N 434.261 4.882 30 40 IJEB CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2[nH]ccc2c1 32095669 GZGKLRDDIJUOFZ-QFIPXVFZSA-N 427.504 4.512 30 40 IJEB CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)c(OCC)c1 100275343 QSSALCBNGKPIME-NVZLDUMVSA-N 426.538 4.734 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2F)cc1 102882214 KAFFMZKSBCTWIY-LFVOPCPISA-N 438.480 4.534 30 40 IJEB Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/N=C/c1ccc(N(C)C)c(Br)c1 408976951 UADYIHMBPZQRPZ-WSDLNYQXSA-N 442.317 4.976 30 40 IJEB Cc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1NC(=O)c1ccccc1 409213748 QPHPGPYWBXEARM-ROTLSHHCSA-N 445.401 4.862 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1 409406420 QOFRDCJXULKHCH-SNHGZMDHSA-N 441.314 4.713 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc2ccccc2o1 9328493 IXCIQAOAHJGNLJ-UHFFFAOYSA-N 435.465 4.516 30 40 IJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)c1 9477552 ZEVOTYGAXOGAQW-QHCPKHFHSA-N 428.488 4.997 30 40 IJEB CCN(CC)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 12348299 BLFQUCCNHHBNNH-JOCHJYFZSA-N 428.536 4.576 30 40 IJEB CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C)c(Cl)c3)CC(=O)N2C)cc1 13661745 WQQNRQMMYAWPLF-GOTYSUTNSA-N 431.945 4.637 30 40 IJEB N#Cc1ccc(N2CCC(C(=O)Oc3ccc4cc(Br)ccc4c3)CC2)nc1 25283148 BKLGFVNMSSVJGL-UHFFFAOYSA-N 436.309 4.691 30 40 IJEB C=CCN1c2ccc(C(=O)Nc3ccc(F)cc3F)cc2-c2ccccc2S1(=O)=O 33271930 LCSQLWYFLYVORD-UHFFFAOYSA-N 426.444 4.579 30 40 IJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1cccc(F)c1 408939247 MBPAUDJRMWBQPQ-FMCGGJTJSA-N 440.387 4.676 30 40 IJEB C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc1OCC 409080536 IKMTUXDHWRQNPF-FMNVXAMXSA-N 439.986 4.684 30 40 IJEB COc1cc(/C=C2/S/C(=N\c3ccc(Cl)cc3Cl)NC2=O)cc(OC)c1OC 1861216 WUZINFAGZLDMHM-LZYBPNLTSA-N 439.320 4.911 30 40 IJEB COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccc(Cl)cc1C 2792692 DHMBFJGNCIOIOA-NUGSKGIGSA-N 438.887 4.936 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccccc2F)cc1 16731579 WLTZBITVOGLAOT-QHCPKHFHSA-N 444.462 4.564 30 40 IJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccccc2F)sc1C 17179863 QHFQQZQMMQTSOJ-GOSISDBHSA-N 426.444 4.821 30 40 IJEB COc1ccc(N[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC(F)F 22766210 FADFRJSBHQMHMD-GFCCVEGCSA-N 435.496 4.938 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccccc4)cc3)S2)cc1 408964901 TVZMIAGJQZBBGO-PXLXIMEGSA-N 443.528 4.904 30 40 IJEB Cc1cc(OCc2ccccc2)c(C(=O)[C@H]2O[C@@H]2c2cnn(-c3ccccc3)n2)cc1C 2278665 GCPJFEMNIXOLSF-CLJLJLNGSA-N 425.488 4.786 30 40 IJEB Cc1[nH]n(-c2ccccc2)c(=O)c1[C@H](c1cccc(OCc2ccccc2)c1)C(C#N)C#N 2297530 RQECDDZZWYDKRN-AREMUKBSSA-N 434.499 4.848 30 40 IJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)cc1 6137159 RNYBHTWLNBTBLG-HSZRJFAPSA-N 432.520 4.644 30 40 IJEB C=CCn1c(SCc2nnc(-c3cc4c(s3)CCCC4)o2)nnc1-c1ccncc1 12974420 CMBNFSBEVVKRJJ-UHFFFAOYSA-N 436.566 4.809 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2ccccn2)C1 19015785 WIYWTQNKCHZGKL-AREMUKBSSA-N 445.588 4.577 30 40 IJEB CC(C)c1ccccc1/N=C1\SCCCN1C(=O)c1ccc(CN2C(=O)CCC2=O)cc1 25724188 BJRNWBFLCBLCLD-QPLCGJKRSA-N 449.576 4.726 30 40 IJEB COc1ccccc1NC(=O)COc1ccc(/C=N\Nc2nc3ccccc3s2)cc1 35415579 WPTGOYCCCLMBEX-OYKKKHCWSA-N 432.505 4.768 30 40 IJEB C#CCOc1cccc(CN2CCC[C@@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)c1 57774155 RFQMMVIMEAYNKJ-BWKNWUBXSA-N 445.588 4.538 30 40 IJEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(OC)c1O 60790325 XLPAIJSMZSSMJE-UYRXBGFRSA-N 426.563 4.601 30 40 IJEB C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CC=C(c2ccc(Cl)cc2)CC1 82051426 QCNKAZWHIYYSCC-YPROMPOGSA-N 441.999 4.956 30 40 IJEB biogenic Cc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)n1-c1cccc(Cl)c1Cl 408587904 HQYPOURKUMZECO-BRBXODMHSA-N 442.346 4.932 30 40 IJEB CC/N=C1\S/C(=C\c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C(=O)N1CC 408856914 MGLQSIGMPDTKPE-WBYAUDGUSA-N 446.576 4.901 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1cccc2ccccc12 409145024 MLGOEQXUJBNOLS-UDFFAHQQSA-N 436.511 4.950 30 40 IJEB Cc1ccccc1/N=C/c1cc(Br)cc(Br)c1OCC(=O)O 409199229 AEWXHHAYKPTAQJ-UFWORHAWSA-N 427.092 4.734 30 40 IJEB C=CCN(N(C)c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 1401673 WTYHSUXGGRMNOC-UHFFFAOYSA-N 440.274 4.635 30 40 IJEB CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)ccc1O 6089709 LNMMIBXSTHGYMF-PCLIKHOPSA-N 441.495 4.909 30 40 IJEB CCOc1cc(/C=C/C(=O)c2ccc(OC)c3ccccc23)ccc1O[C@@H](C)C(=O)N(C)C 12972196 UHBFMHLHGIIKDX-BJRSVTDJSA-N 447.531 4.999 30 40 IJEB CCNc1ccc(C#N)cc1/N=C1\S/C(=C2\Sc3ccccc3N2C)C(=O)N1CC 13306179 DUTNTMUTBHPOOL-MUDXAEFUSA-N 435.578 4.984 30 40 IJEB C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)/C=C1\NCCc2cc3c(cc21)OCCCO3 13576344 MUACAIZAHBBQCU-FDIDITGRSA-N 434.319 4.678 30 40 IJEB CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4Cl)CC3)c2c1 44167382 HDFYCZIAXNHGMU-UHFFFAOYSA-N 432.955 4.855 30 40 IJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(O)c1 101083704 BSDVNNBFMCFLDZ-IQGLISFBSA-N 447.531 4.714 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc3ccccc23)cc1 102485799 WWWCYSAVEZMJJF-JBCNATCCSA-N 441.512 4.934 30 40 IJEB C=CCN1C(=O)S/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C1=O 409133087 QOJAMWZCJQJDFK-UUYOSTAYSA-N 448.500 4.671 30 40 IJEB CCn1c(C)cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1C 409277337 ASMQNSUPCJXSEA-UHFFFAOYSA-N 429.362 4.777 30 40 IJEB CC(C)COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(c2ccccc2)CC1 2259326 CKQNAVJRSUFNJQ-OAQYLSRUSA-N 428.536 4.820 30 40 IJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OC)c(OCC)c2)C1=O 9246891 DMIVPIGQHMSLGX-RGEXLXHISA-N 425.506 4.638 30 40 IJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(OC)cc2OC)cc1 9484086 NELPFJXVZVTUII-GYCJOSAFSA-N 446.503 4.967 30 40 IJEB COc1cc(/C=N/Nc2ccc(Br)cc2)c(Br)cc1OCC#N 13915280 FCXYZRBAQFHSOX-KEBDBYFISA-N 439.107 4.569 30 40 IJEB COc1c(Br)cc(Br)cc1/C=N/c1ccc(NC(C)=O)cc1 16321161 GSYATAOPIMADAC-DJKKODMXSA-N 426.108 4.929 30 40 IJEB CSc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1 26456650 QFUJXTXKXMSJCR-QKFKETGDSA-N 433.577 4.965 30 40 IJEB CCOc1cc(Br)c(CC(=O)Nc2cc(C#N)ccc2Cl)cc1OCC 95410210 PWURKBHWHOKGLO-UHFFFAOYSA-N 437.721 4.953 30 40 IJEB C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CCCC)C2=O)cc1OCC 409074684 WSZKVNSHEBDOIQ-VBKFSLOCSA-N 438.343 4.696 30 40 IJEB C=CCOc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1I 409106000 LRARIGQOFKOCBK-LSFURLLWSA-N 447.198 4.716 30 40 IJEB CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1 409297651 UPKIRBKOAAXDNV-SFHVURJKSA-N 447.535 4.657 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(OC)c2)cc1 9411223 GMGWTCVGYGFDAK-JOCHJYFZSA-N 448.475 4.563 30 40 IJEB Cc1occc1-c1nnc(SCC(=O)Nc2sccc2C#N)n1Cc1ccccc1 9428986 GOMLWVOHOSWHAT-UHFFFAOYSA-N 435.534 4.559 30 40 IJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccccc3)ccc2O1 9463164 YNMQZOZBILCNFP-AVRWGWEMSA-N 439.511 4.831 30 40 IJEB CCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(F)c3)N(CC)C2=O)cc1 9601452 DZFNKPLEOJVFPJ-NWIBBQCFSA-N 429.517 4.595 30 40 IJEB COc1ccc(-c2nc(NC(=O)/C=C/c3ccc(OCC#N)c(OC)c3)sc2C)cc1 9664694 JCLUWXNMXGMWMD-VZUCSPMQSA-N 435.505 4.690 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2cccnc2)C1 19015807 PREDIKGSSXXYAV-SANMLTNESA-N 445.588 4.577 30 40 IJEB C=CCOc1ccc([C@@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1OC 408977345 WWOBTWQTOKAIBE-SFHVURJKSA-N 425.535 4.696 30 40 IJEB C#CCOc1c(I)cc(CNc2ccc(C)c(Cl)c2)cc1OC 409112075 KAYKBPHCNWOQNJ-UHFFFAOYSA-N 441.696 4.886 30 40 IJEB CCOC(=O)COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Cl 409118358 QDTBLSAVJSZWTO-HCBMXOAHSA-N 436.217 4.795 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)cc1Cl 409292765 VFLBIUXGYVSBOE-UHFFFAOYSA-N 425.113 4.910 30 40 IJEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccccn1)c1ccc(F)cc1 1414760 AZINQFOKMWOWTC-HSZRJFAPSA-N 441.462 4.523 30 40 IJEB COc1cc(/C=N/c2cccc(C(=O)O)c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 8427074 CBSVVLWTFVISRI-WSDLNYQXSA-N 437.364 4.753 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1 8896053 MVXCGLQNNHBVLD-QFIPXVFZSA-N 432.476 4.863 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1 9375089 LUMIBBHBGFVHFO-OAQYLSRUSA-N 436.439 4.694 30 40 IJEB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1sc(C)c(C)c1C#N)OCO3 13503607 HZMMXKJANLNNHJ-UHFFFAOYSA-N 425.535 4.807 30 40 IJEB C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)c1ccc(F)c(F)c1 21121736 DZSIRFCKGIYBNZ-CYBMUJFWSA-N 433.455 4.824 30 40 IJEB CCOC(=O)/C=C1/CS/C(=N\c2ccc(OC)cc2)c2c(c(C#N)c3ccccn23)N1 28616649 GBCKEJSDJNKJFT-KTQATLQDSA-N 432.505 4.504 30 40 IJEB C=CCN(C(=O)c1ccc(S(=O)(=O)C(C)C)cc1)c1nc(-c2ccccc2)cs1 40129361 YZKNCKNRBXEPJV-UHFFFAOYSA-N 426.563 4.825 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 100648436 PASKXSQBCUNCIT-OSPHWJPCSA-N 443.478 4.814 30 40 IJEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccccc3I)S2)cc1 408552029 RLFRUOHZDFWMGJ-WJDWOHSUSA-N 434.302 4.745 30 40 IJEB COc1c(/C=N/c2ccc3c(c2)C(=O)Nc2ccccc2O3)cc([N+](=O)[O-])cc1[N+](=O)[O-] 408721542 SICRBVPZZKIGON-SSDVNMTOSA-N 434.364 4.620 30 40 IJEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)c(Cl)c3)o1)[C@H]1C=C[C@H]2C12CC2 408729227 YKWRZTUVHLWVRX-UOURHHPDSA-N 427.287 4.785 30 40 IJEB COc1cc(/C=C2\SC(=Nc3cccc(Cl)c3Cl)NC2=O)ccc1OCC#N 408777275 XLBLEYFVLMNPLM-YBEGLDIGSA-N 434.304 4.796 30 40 IJEB COCCCN1C(=O)/C(=C/c2cc(Cl)c(OC)c(OC)c2)S/C1=N\c1ccccc1 408931330 KDBYMTTWRUKDIO-ZLAFZYNXSA-N 446.956 4.998 30 40 IJEB N#Cc1c(/C=C\c2ccc(Cl)cc2Cl)c(C(=O)O)nn(-c2ccc(Cl)cc2)c1=O 409207306 RUOADOAFIVMHBM-WAPJZHGLSA-N 446.677 4.933 30 40 IJEB N#Cc1ccc(Nc2cnc([C@H]3CCCN3Cc3ccccc3OC3CCCC3)cn2)cn1 585293428 HERGCFWAAYSGHJ-XMMPIXPASA-N 440.551 5.145 30 40 IJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 2055453 VAZSHEYIAPSDBL-QFIPXVFZSA-N 427.541 4.651 30 40 IJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9274061 OTWODKPGAFAEAI-DEOSSOPVSA-N 440.499 4.733 30 40 IJEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)n1 9846715 OYIFUBLTYBWOFX-ZWNOBZJWSA-N 430.580 4.656 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C)cc2)cc1Cl 16733235 GKWJDDHHGOFQTN-OAQYLSRUSA-N 443.927 4.662 30 40 IJEB O=C(C[C@H]1S/C(=N\c2ccc(O)cc2)N(c2ccc(O)cc2)C1=O)c1ccc(F)cc1 16754606 OTJFNIQEXYMQHG-VXJVBQPQSA-N 436.464 4.646 30 40 IJEB COc1ccc(OC)c(/C=C2\Oc3c(ccc(O)c3CN(C)Cc3ccccc3)C2=O)c1 20647449 XJGVJUPZYGTCIR-OYKKKHCWSA-N 431.488 4.658 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@H]2c1ccc(OCc2ccc(Cl)cc2)cc1 40921425 NBEWAELMLXVAIR-NRFANRHFSA-N 435.915 4.564 30 40 IJEB N#Cc1ccccc1OCC(=O)Nc1c(-c2ccc(F)cc2)ncn1Cc1ccccc1 58202273 PFNHCJNYTDIWRN-UHFFFAOYSA-N 426.451 4.627 30 40 IJEB Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)o1 59433779 XXYADXQDLMANAB-BHGWPJFGSA-N 434.477 4.696 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)O)c3)N=C2C)cc1OCC 96193312 CNBLSCQAYPSELF-BOPFTXTBSA-N 440.883 4.808 30 40 IJEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 408729141 XWTZTBKJJFLLAW-YQDWIIPZSA-N 443.502 4.764 30 40 IJEB O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1ccc(Cl)cc1 408751717 AQVSNLQGKDSHSY-NTEUORMPSA-N 440.693 4.836 30 40 IJEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc(OC)c1OC 409352188 WOTCHVJWIJIYAW-ZHZULCJRSA-N 440.590 4.904 30 40 IJEB N#CCn1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)c2ccccc21 409382150 YNBPKANOZDVYRT-QBLLILLHSA-N 442.544 4.948 30 40 IJEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 1413245 CNBGRAYPEWJPSP-MJGOQNOKSA-N 432.303 4.751 30 40 IJEB N#CCCN(C(=O)COC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 3224799 PWOUUXBSGPILSF-UHFFFAOYSA-N 444.331 4.828 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(C)=O)cc2)c1 3479628 GGVCDBODHRNZLM-UHFFFAOYSA-N 434.517 4.523 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(O)c(OC)cc5[C@@H]4C)[C@H]3C[C@H]12 8764306 KWBZASDHYSHVQB-HHEFNYPUSA-N 425.569 4.634 30 40 IJEB biogenic C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2sc(C)c(C)c2c1=O 12786609 SNGXGZGNSCVOBX-XJKSGUPXSA-N 439.606 4.719 30 40 IJEB CCOc1ccccc1N1C(=O)C(O)=C(C(=O)C2CC2)[C@@H]1c1ccc(Br)cc1 58306444 ILHMMYPDGWVBPU-IBGZPJMESA-N 442.309 4.727 30 40 IJEB C=CCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 101313340 DEFYLDWVPGMQLV-SBXHHDGASA-N 440.499 4.577 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 102863080 UQLQICAJUHQNDN-ZHHPLPSFSA-N 442.471 4.568 30 40 IJEB CC(C)c1ccc(/C=C2/S/C(=N\c3cccc(C(=O)N4CCOCC4)c3)N(C)C2=O)cc1 409160222 WINBSUKBPNCICT-JUMVDPBBSA-N 449.576 4.516 30 40 IJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1C1CCCCC1 882925 DZJRWJIKAPPDDA-UHFFFAOYSA-N 429.615 4.888 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)NC2CCCCCCC2)c1 6513607 PXJIXJOKPKOLGV-UHFFFAOYSA-N 426.582 4.911 30 40 IJEB C=C(C)COc1cc2oc(=O)cc(C)c2cc1CCC(=O)NCCc1c[nH]c2ccccc12 12296427 PQTVOXMVZGRASB-UHFFFAOYSA-N 444.531 4.829 30 40 IJEB biogenic CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCC1)[C@H]2c1ccco1 14606307 WORGCIBBZULRQR-VWLOTQADSA-N 433.552 4.955 30 40 IJEB O=C1CC(c2ccccc2)CC(=O)C1=C1N(Cc2ccccc2)CCN1Cc1ccccc1 20674363 IUTHHUCRGKMHHB-UHFFFAOYSA-N 436.555 4.932 30 40 IJEB O=c1oc2ccccc2cc1-c1nn(-c2ccccc2)cc1/C=N\Nc1nc2ccccc2[nH]1 50715375 DLCXGFQGDONTKW-DICXZTSXSA-N 446.470 4.968 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1cc2cccc(OC)c2o1 109033877 VKGPNCDVSOJPJD-UHFFFAOYSA-N 434.521 4.925 30 40 IJEB CC/N=C1/S/C(=C/c2cc(OCC)c(OCC)cc2Br)C(=O)N1CC 408932565 XLKWISVJQCGGGH-WOLOTKMDSA-N 427.364 4.559 30 40 IJEB N#Cc1ccc(C(=O)OCC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c(F)c1 409199453 CUXWCDYWKDNKDN-UHFFFAOYSA-N 432.495 4.961 30 40 IJEB COc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409299278 PPFSQUZIJZAQFR-UHFFFAOYSA-N 440.887 4.897 30 40 IJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(OCC)ccc2ccccc12 818771 ICWPDFIOFQKICE-QFIPXVFZSA-N 435.520 4.729 30 40 IJEB C=CCOc1ccc(/C=C2\N=C(c3ccccc3Br)OC2=O)cc1OCC=C 2081092 CJYUBIUKPNPMKQ-AQTBWJFISA-N 440.293 4.923 30 40 IJEB CCCCOc1ccc(CNC(=S)N/N=C/c2cccc(OC)c2OC)cc1Cl 2282008 VVCFFICHRRJHTA-ZVHZXABRSA-N 435.977 4.534 30 40 IJEB CCOC(=O)c1c(-c2ccc(OC)cc2)oc2cc(Br)c(OCC#N)cc12 2339300 GYNHCMDDAVKWPO-UHFFFAOYSA-N 430.254 4.950 30 40 IJEB biogenic C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)nnc1-c1ccccc1OC 6077059 MISXHGDMBRNGFM-YWTNHNAXSA-N 428.602 4.561 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(F)c2)C2=C(C[C@H](c3ccco3)CC2=O)N1 13567223 OFNCTGFGWDRLEC-BXKMTCNYSA-N 443.478 4.814 30 40 IJEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)O)cc1 20102545 VXNKEZJRXSQNOL-HXUWFJFHSA-N 427.884 4.516 30 40 IJEB C=CCn1c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs/c1=N\c1ccccc1 27020356 UCTBPDUEMUJRDN-VHXPQNKSSA-N 439.606 4.810 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12 61992912 ZXKJZOJZCOHWGC-MXCHMSEPSA-N 429.004 4.776 30 40 IJEB biogenic COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2cccc(F)c2)cc1Cl 102524759 XYQKGAUZRGPQQC-NHFXJNLRSA-N 438.842 4.509 30 40 IJEB C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(OC)c(F)c1 225109318 AXIQUOSVGHBQSO-UHFFFAOYSA-N 427.497 4.795 30 40 IJEB Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC[C@@H](C)C2)c1 227513016 WVKFFLPDFJSDAW-VGSWGCGISA-N 434.565 4.522 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2Cl)nnc1-c1ccccc1O 408598730 AFNLLVZHJHMHRN-UHFFFAOYSA-N 435.336 4.874 30 40 IJEB C=CCOc1ccc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)cc1 408633153 WLXQKLFBAWVAQO-WQRHYEAKSA-N 443.912 4.916 30 40 IJEB CCOc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c(OCC)c1 409129116 UMKNJMUBDMVBCM-WQRHYEAKSA-N 430.913 4.538 30 40 IJEB C=CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1 409292116 ZRNSUYQBHSARLN-UHFFFAOYSA-N 426.314 4.729 30 40 IJEB CCN(CC)c1ccc(/C=N/c2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c(O)c1 2478012 UMHZNUYYWVLOCK-PCLIKHOPSA-N 441.528 4.929 30 40 IJEB C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nc2scc(-c3ccco3)c2c1=O 2629859 KNNOMBRTEBTMRB-GOEBONIOSA-N 443.594 4.691 30 40 IJEB N#Cc1c(NC(=O)COC(=O)C(c2ccccc2)c2ccccc2)sc2c1CCCC2 9318102 WANLDBIDELPIBK-UHFFFAOYSA-N 430.529 4.812 30 40 IJEB COc1ccc(/C=C/C(=O)c2ccc3ccccc3c2O)cc1Cn1cc([N+](=O)[O-])cn1 20258708 BLGDIMAHJZCUQW-UXBLZVDNSA-N 429.432 4.603 30 40 IJEB COc1ccc2c(c1)c(/C=C1\Oc3cc(OCC(=O)OC(C)(C)C)ccc3C1=O)cn2C 28182684 QZOLADXWXZWHPX-YVNNLAQVSA-N 435.476 4.524 30 40 IJEB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 66088827 HJKJCTRNRMHHIU-JOCHJYFZSA-N 431.492 4.838 30 40 IJEB CCCCCCCCNC(=O)/C(=N\OC(=O)Nc1ccc(Cl)c(Cl)c1)C(C)=O 100167910 QJGLUQPPDZZUGP-ULJHMMPZSA-N 430.332 4.964 30 40 IJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 102369347 FTQKMJHFXMDVJQ-YDJIHCHBSA-N 449.532 4.568 30 40 IJEB C=CCN(Cc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 224470580 LMQBZTAMMREUDV-HXUWFJFHSA-N 434.561 4.555 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(CC)cc3)cc2)SC1=S 408571197 AAJWATJUYAPLHO-ZHZULCJRSA-N 438.574 4.654 30 40 IJEB CCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)cc2OC)SC1=Nc1ccccc1 409245673 XJWFTBVWIMWEGQ-HNYZTYFESA-N 437.565 4.546 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(CC)cc2)nc2sc3c(c2c1=O)CCCC3 2195051 TZIIKFWVTKJGSE-UHFFFAOYSA-N 439.606 4.816 30 40 IJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccccc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 6281062 OWEBWRLMVDXFLG-DFBJGRDBSA-N 439.515 4.983 30 40 IJEB CN(C)/C=N/C(=O)[C@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccccc2)cc1 12861396 QLALCRQREVPKHS-SYOQMXFQSA-N 449.348 4.929 30 40 IJEB C=CCNc1nc(C(=O)OCc2cc(F)cc3c2O[C@@H](c2ccsc2)OC3)cs1 13112355 IVKGQLRMLZRKMS-IBGZPJMESA-N 432.498 4.906 30 40 IJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@H]2c2ccc(Cl)cc2)s1 16737076 QWEOCIHEKPOVNG-LKQLOZHYSA-N 437.908 4.682 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)c1 22526886 QCLFRLPDNISGCA-UHFFFAOYSA-N 442.924 4.958 30 40 IJEB C=CCOC(=O)/C=C/c1ccc(OCc2ccccc2C)c(I)c1 226333051 VXGFKQXHCRTWNU-PKNBQFBNSA-N 434.273 4.921 30 40 IJEB O=C(NCc1ccc(/C=N/c2ccccc2F)o1)C(=O)Nc1cc(Cl)cc(Cl)c1 408784676 WDQDDHCATPRDRX-YSURURNPSA-N 434.254 4.731 30 40 IJEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3ccccc3F)NC2=O)c2ccccc21 408871862 YKZIGEXWLGCGIL-NDENLUEZSA-N 437.496 4.544 30 40 IJEB C#CCOc1ccccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409302664 DRDAYVSDQRXERM-UHFFFAOYSA-N 447.416 4.977 30 40 IJEB Cc1cccc2sc(NC(=O)C(F)(F)[C@]3(F)OC(F)(F)C(F)(F)C3(F)F)nc12 2296794 DTOKUDAHWGJELQ-ZDUSSCGKSA-N 438.271 4.738 30 40 IJEB N#Cc1ccc(OC(=O)c2ccccc2OCC(=O)Nc2cccc(C(F)(F)F)c2)cc1 3344264 NICOKVSMPLNERU-UHFFFAOYSA-N 440.377 4.814 30 40 IJEB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c1OC 4167946 LECWLHFOFQHXDD-HSZRJFAPSA-N 432.520 4.619 30 40 IJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(F)cc1 14133453 YPGWMDZBLLNYIU-UHFFFAOYSA-N 426.517 4.530 30 40 IJEB Cc1ccc(S(=O)(=O)N/N=C\c2ccc(COc3ccc(Cl)c(Cl)c3)o2)cc1 17103088 KQTJJPWVNXYOPK-JJFYIABZSA-N 439.320 4.786 30 40 IJEB C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCO[C@H](c4ccccc4)C3)c(=O)oc2c1 62001372 WESAQTPLXOWFLX-VWLOTQADSA-N 447.531 4.589 30 40 IJEB biogenic CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N/c1ccc(Cl)cc1 105757740 GBIOZLXFAVQGNC-FOFUNRBPSA-N 443.956 4.913 30 40 IJEB C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(NC(C)=O)cc1 224897484 PYPFVYAGJUPUDQ-UHFFFAOYSA-N 436.533 4.605 30 40 IJEB C=CCN(c1ccc(C(=O)OCC)cc1C)S(=O)(=O)c1cc(Cl)ccc1Cl 224944125 NYTQBQLKBZGLEP-UHFFFAOYSA-N 428.337 4.860 30 40 IJEB Cc1oc(-c2ccccc2)nc1C(=O)[C@@H](C#N)c1nc(O)c2c3c(sc2n1)CCCC3 513654029 IXAIPGBOVMVROQ-OAHLLOKOSA-N 430.489 4.729 30 40 IJEB N#Cc1ccnc(Nc2nc(C3CCN(Cc4cnn(C5CCCC5)c4)CC3)cs2)c1 585294531 HVIGADQKDAKEGB-UHFFFAOYSA-N 433.585 4.845 30 40 IJEB C[C@H]1CCc2c(sc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)c2C#N)C1 1959873 KVXYKFNCJCZMHF-HNNXBMFYSA-N 435.549 4.540 30 40 IJEB COc1cccc(/C=C2\Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)c1OC 2153873 VUHFZKVVRADMMO-TZOKSIDISA-N 428.440 4.939 30 40 IJEB biogenic C=CCOC(=O)c1c(N)oc2c(-c3ccccc3)c3c(C(=O)OCC=C)c(N)oc3cc12 2329928 RFKVHCWYAYTCCK-UHFFFAOYSA-N 432.432 4.696 30 40 IJEB CCC[C@H](C)N1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccccc1OC 7157158 LBEBIAIBSJHNIA-ACDYFQRRSA-N 425.554 4.844 30 40 IJEB CCOCCN1C(=O)/C(=C\c2cccn2-c2ccc(O)cc2)S/C1=N\c1ccccc1 9265134 RNMFSXGIINYFAT-AIQBXGKYSA-N 433.533 4.823 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 9370581 OIVJVBMOAGIRCR-OAQYLSRUSA-N 432.407 4.825 30 40 IJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3F)ccc2O1 9423995 YARJMVLTVUCMQG-FPTDNZKUSA-N 433.435 4.521 30 40 IJEB CCCOc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 9506970 YPAUVDKLPHWIOG-JOCHJYFZSA-N 448.475 4.563 30 40 IJEB O=c1[nH]ncc(N/N=C\c2c(OCc3ccccc3)ccc3ccccc23)c1Br 12374207 ZBLIITKZFXILAH-MSXFZWOLSA-N 449.308 4.711 30 40 IJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccs1 13564805 CXURHUIOIMJFBN-LJQANCHMSA-N 432.973 4.712 30 40 IJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccccc1CC 13879697 BUTFONXGPOFHCJ-UHFFFAOYSA-N 436.581 4.953 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(N3CCCCC3)nc(N)c1[C@H]2c1cccc(Cl)c1 20635541 FUWAQMQOERQVGV-SFHVURJKSA-N 437.975 4.903 30 40 IJEB C=CCn1c(SCC(=O)Nc2nccs2)nnc1-c1cc2cc(Cl)ccc2o1 33560691 MSBBGUIQKNMIKP-UHFFFAOYSA-N 431.930 4.718 30 40 IJEB COc1cc2c(cc1OC)CC(C)(C)N(C)C(C(=O)c1ccc(Br)cc1)=C2 49543622 HBSLEMWGIZZRMS-UHFFFAOYSA-N 430.342 4.957 30 40 IJEB biogenic C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12 61992914 ZXKJZOJZCOHWGC-LEKAPFLCSA-N 429.004 4.776 30 40 IJEB biogenic N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 100079206 OFRQBAXULZRXOQ-IKAXQFJBSA-N 428.491 4.982 30 40 IJEB CN1C(=O)/C(=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N/c1ccc(C(=O)O)cc1 100939563 HKGDYWHOGREHLN-POJNRUHKSA-N 449.444 4.787 30 40 IJEB N#Cc1cc(C(=O)c2cc(F)ccc2O)cn(-c2ccccc2Oc2ccccc2)c1=O 3251894 RKAKPFPPIHIUHT-UHFFFAOYSA-N 426.403 4.577 30 40 IJEB CCC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccccc2C)C1=O 4889146 YWKPFGGYDKUEGK-ONRUDAJHSA-N 425.554 4.646 30 40 IJEB CCCOc1ccccc1[C@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)CCC2 4945333 ZETXHDFPDSAHAA-QFIPXVFZSA-N 429.582 4.740 30 40 IJEB N#Cc1nc(-c2ccc(F)cc2)oc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 12418309 WTJLHWOHHCNISR-UHFFFAOYSA-N 445.281 4.622 30 40 IJEB Cc1ccc(C(=O)N2CCN(c3oc(-c4ccc(Cl)cc4Cl)nc3C#N)CC2)cc1 12418497 FFOGYCNQUNWFIL-UHFFFAOYSA-N 441.318 4.791 30 40 IJEB CCn1cc(/C=C2\Oc3c(ccc(OCC(=O)OC(C)C)c3C)C2=O)c2cc(OC)ccc21 28182730 OFXZGFNLUWJCKP-KSEXSDGBSA-N 449.503 4.925 30 40 IJEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OCC 33468871 NFIHLFPFUHWHEZ-ZSICUCBDSA-N 440.521 4.806 30 40 IJEB C/C(=N\N=C1\S[C@@H](CC(=O)O)C(=O)N1c1ccccc1)C12CC3CC(CC(C3)C1)C2 72433975 ZNMSRRSGWAGBJK-GVELGPLVSA-N 425.554 4.558 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 102707137 BVWLNZLTCSQAAU-HVESIFNPSA-N 433.247 4.818 30 40 IJEB N#Cc1ccc(COc2ccc(Cl)cc2/C=c2/sc3nc4ccccc4n3c2=O)cc1 107545390 LSSCPOHRUGJFOI-WSDLNYQXSA-N 443.915 4.561 30 40 IJEB C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](NC(=O)c1cccc(C)c1)C(C)C 107955749 SDDLXZBZBPJKAB-JOCHJYFZSA-N 448.592 4.875 30 40 IJEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C1=O 409092424 XYDOFBQAHAGGHA-WOJGMQOQSA-N 429.881 4.840 30 40 IJEB Cc1cc(Cl)ccc1N/C(O)=C1/C=CC=C/C1=[N+](/Cc1ccccc1)S(C)(=O)=O 409416068 CNBJYMFADVOSHF-UHFFFAOYSA-O 429.949 4.569 30 40 IJEB COc1ccc2nc(SCC(=O)Nc3ccc(Br)cc3)c(C#N)cc2c1 917549 IMMCWTHUEIAAFH-UHFFFAOYSA-N 428.311 4.608 30 40 IJEB CCc1cccc(C)c1NC(=O)[C@H](C)Sc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1 9042110 OMAKRFNEQFPLND-INIZCTEOSA-N 432.549 4.607 30 40 IJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccs3)ccc2O1 9454438 OWJNJDNSZDZKDL-QMHKHESXSA-N 445.540 4.893 30 40 IJEB N#CCCN(C(=O)CN1CCC[C@H]1c1ccc2c(c1)OCCCO2)c1cccc(Cl)c1 10101571 HRISSYUFZDIKGX-NRFANRHFSA-N 439.943 4.585 30 40 IJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc(Br)c1)c1c(O)n[nH]c1N2 18196540 VJQYDVSUGPYOEV-ZBEGNZNMSA-N 442.338 4.898 30 40 IJEB O=C(O)COc1cccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)c1 408906077 HEOVBXAKDTXJPB-JUMVDPBBSA-N 444.512 4.954 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1 409146037 PXDWAAVWMBCFMI-QYRXPAGLSA-N 441.314 4.713 30 40 IJEB N#Cc1c(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)sc2c1CCCC2 862717 UAGGBEBMAOOQGE-SNDHGLFQSA-N 436.536 4.895 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)NCCC2=CCCCC2)nc2sc(C)c(C)c2c1=O 2624004 YBVUZYMJUXHXOA-INIZCTEOSA-N 431.627 4.748 30 40 IJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1 3616512 KUIWOBNIBDXGPN-QMHKHESXSA-N 441.549 4.591 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1 8860017 RODRIHWGRMBEIV-XMMPIXPASA-N 442.515 4.957 30 40 IJEB Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)Nc3sc(C)c(C)c3C#N)c2)cc1 9714835 BNLMOHLSDQPXTG-UHFFFAOYSA-N 425.535 4.598 30 40 IJEB COc1cc(/C(O)=N/c2nc(C(F)(F)F)n[nH]2)ccc1OCc1ccccc1Cl 12973993 ZDFXFXNCNBLIKO-UHFFFAOYSA-N 426.782 4.701 30 40 IJEB Cc1sc(NC(=S)NC(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)c(C#N)c1C 17094848 YZJYUZFYEQDKNL-UHFFFAOYSA-N 426.479 4.532 30 40 IJEB CCOc1cccc2cc(-c3nc(-c4ccc(C)cc4)no3)/c(=N/OC(=O)C(C)C)oc12 20849020 SWHWRIIDFGXOEB-VYIQYICTSA-N 433.464 4.872 30 40 IJEB C=C(C)COc1cccc(C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c1 219794496 MQBNVMSLRDJCLY-UHFFFAOYSA-N 442.313 4.726 30 40 IJEB C=CCN(Cc1ccc(C(=O)NC(CC)CC)cc1)S(=O)(=O)c1ccc(Cl)cc1 224482908 LITNSERKICBLEK-UHFFFAOYSA-N 434.989 4.635 30 40 IJEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 408729137 XWTZTBKJJFLLAW-LGAXSRDJSA-N 443.502 4.764 30 40 IJEB O=C(O)CCn1cc(/C=C/C(=O)c2ccccc2)c(-c2ccc(Br)cc2)n1 9403204 RLXSILDRJINLMU-DHZHZOJOSA-N 425.282 4.683 30 40 IJEB Cc1noc(C)c1COc1ccccc1C(=O)NCC#Cc1cccc(C(F)(F)F)c1 12824763 YROFICNKBYNWRH-UHFFFAOYSA-N 428.410 4.671 30 40 IJEB C=CCn1c(SCC(=O)N2CCc3sccc3[C@@H]2c2cccs2)nnc1C1CC1 24828010 CHHWGZQXUFJCQA-LJQANCHMSA-N 442.635 4.731 30 40 IJEB C=CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nnc1-c1cc2cccc(OC)c2o1 33535861 UBTNMQAGXKJAOJ-WBVHZDCISA-N 440.569 4.673 30 40 IJEB CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4cccc(Cl)c4)CC3)c2c1 44167378 ZPBUVFXSADIMLU-UHFFFAOYSA-N 432.955 4.855 30 40 IJEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223493876 FUFNIFONNPKRKE-SANMLTNESA-N 430.523 4.831 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)cc1 409171098 ZAYWGEZTUNVBJR-XDHOZWIPSA-N 440.546 4.648 30 40 IJEB COc1cc(Cl)cc(/C=N/c2sc3c(c2C(=O)OC(C)(C)C)CCN(C)C3)c1O 1857329 WWFKWRDLDYSHNW-AUEPDCJTSA-N 436.961 4.810 30 40 IJEB CC1(C)CC(=O)C2=C(C1)N(C1CCCCC1)C(=O)[C@@]2(NC(=O)c1ccccc1)C(F)(F)F 2399516 UPKXLXHQUQSBOG-HSZRJFAPSA-N 448.485 4.536 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C(=O)OC(C)C)cc3)N=C2C)cc1OC 8443133 GAZSKXUYXKWOAB-STZFKDTASA-N 434.492 4.631 30 40 IJEB COc1cccc([C@@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c1OC 9530634 NHQPWTGVZKVFSU-QRQCRPRQSA-N 432.476 4.664 30 40 IJEB CCc1ccc2[nH]c3nc(SCC(=O)Nc4sc5c(c4C#N)CCCC5)nnc3c2c1 12701110 KSEVFHJLDVCPKA-UHFFFAOYSA-N 448.577 4.611 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2cccs2)c([N+](=O)[O-])c1 13301902 JSGKNZBINAPMSN-CIAFOILYSA-N 434.437 4.863 30 40 IJEB CC1=C(Cl)C(=N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)C(Cl)=C(C)C1=O 16779890 SIQSOYFFHCMPPL-NJNXFGOHSA-N 447.343 4.871 30 40 IJEB COC(=O)C[C@H]1S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O 101379679 PHAHQKQYVJHNOX-FOFUNRBPSA-N 441.940 4.559 30 40 IJEB COc1ccccc1-c1ccc(C#N)c(SCC(=O)Nc2cccc3ncccc23)n1 215676719 OYQYKDPAAHSDAS-UHFFFAOYSA-N 426.501 4.908 30 40 IJEB C#CCOc1c(I)cc(CNc2ccccc2CC)cc1OCC 409113823 OBQIKZJBFFYJSB-UHFFFAOYSA-N 435.305 4.876 30 40 IJEB N#CCOc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 409289950 JDWAYYGAKZQSEH-UHFFFAOYSA-N 448.404 4.867 30 40 IJEB N#Cc1cccc(COc2ccc(NC(=O)N[C@@H]3CCc4cc(O)ccc4C3)cc2F)c1 618373782 ISQKEKSWSMWZOU-HXUWFJFHSA-N 431.467 4.661 30 40 IJEB Clc1cccc(Cl)c1/C=N/Nc1nc(N2CCCCC2)nc(N2CCCCC2)n1 8856888 SCXFDATXLDPCLX-OEAKJJBVSA-N 434.375 4.605 30 40 IJEB C=CCNC(=O)/C(=C\c1ccc(OC(C)C)cc1)NC(=O)c1ccc(OCCCC)cc1 12436962 QABZLFRRNRFEOC-HKOYGPOVSA-N 436.552 4.726 30 40 IJEB CCOc1cc(/C=C2/S/C(=N\c3cccc4ccccc34)NC2=O)ccc1OCC(=O)O 13915086 QXHQUMLKDWCWTD-FYJGNVAPSA-N 448.500 4.594 30 40 IJEB Cc1c(C#N)c(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)n(C2CCCC2)c1C 14073246 ZSOASDANCVXICF-HXUWFJFHSA-N 440.613 4.773 30 40 IJEB COCC/N=c1\scc(-c2ccc(C)c(C)c2)n1/N=C(\C)c1ccc(-n2ccnc2)cc1 15913490 MOMUGFHAOHTMHF-ZKONJVHSSA-N 445.592 4.839 30 40 IJEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC 16959690 NQCJDPIRJVSIFA-OAQYLSRUSA-N 436.899 4.638 30 40 IJEB C=CC[C@H](c1ccccc1F)N(CCN1CCOCC1)C(=O)Nc1cccc(Cl)c1 19851481 IXAYVLIJFGSEAV-JOCHJYFZSA-N 431.939 4.963 30 40 IJEB C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)c1 20062723 KPZRSDUOETZLJL-UHFFFAOYSA-N 448.972 4.578 30 40 IJEB COc1ccc(C(=O)C[n+]2cc(-c3ccc(Br)cc3)n3c2CCCCC3)cc1 27526015 ZPFSMNYWHISXFE-UHFFFAOYSA-N 440.361 4.823 30 40 IJEB Cc1ccc(CNc2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(F)cc2)cc1 32765208 REKFCGYKQSNLPW-QFIPXVFZSA-N 446.507 4.728 30 40 IJEB FC(F)(F)C(F)(F)C(F)(F)O[C@@](F)(/C=C\I)C(F)(F)F 100034260 PXYZPNZRASQXPV-HTZFQVBLSA-N 437.974 4.970 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1cc2cccc(OC)c2o1 107919946 VSRMUUXQANNWJM-UHFFFAOYSA-N 434.521 4.925 30 40 IJEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)C(C(=O)OC)=C1C 409018982 ZTJWVVABLFMBGK-AQTBWJFISA-N 444.453 4.972 30 40 IJEB CCn1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc21 409226061 SPXBQMOONMVNLO-KLMSHATBSA-N 445.522 4.887 30 40 IJEB C=C(C)COc1c(Br)cc(/C=C2\N=C(c3cccs3)OC2=O)cc1OC 651665 OIOSHRKMXKYCHP-ZSOIEALJSA-N 434.311 4.819 30 40 IJEB COc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCCCC4)cc3)nc2c1 1354792 INOMZIQPYZHEGT-UHFFFAOYSA-N 432.549 4.836 30 40 IJEB CCCC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O 1846654 OILSGAYRKYESQE-IIGRLWHBSA-N 440.525 4.628 30 40 IJEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccccc2)c2nc3ccccc3nc12 2378204 PCXPCKLIAGBMRT-OGLMXYFKSA-N 428.540 4.749 30 40 IJEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 2618936 MGFMGPDTWSLBAA-OAQYLSRUSA-N 431.993 4.860 30 40 IJEB O=C(C[C@@H]1S/C(=N/N=C2CCCCC2)NC1=O)Nc1ccc(Cl)cc1C(F)(F)F 8386152 DGYOVTHHLHLFSA-AWEZNQCLSA-N 446.882 4.595 30 40 IJEB Cc1ccc(C[C@H]2S/C(=N/N=C/c3ccncc3)N(Cc3ccco3)C2=O)cc1Cl 12195164 CMAQAJCSCACJCP-FRMXWXCUSA-N 438.940 4.713 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(C)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 13567180 FYYXFKFEDFJADM-DFBJGRDBSA-N 439.515 4.983 30 40 IJEB CCN(CC)c1ccc(/N=C2\C(=O)N(c3cc(Cl)ccc3[N+](=O)[O-])N=C2C)c(C)c1 16678404 OBNGMJMSBMLCJM-ATJXCDBQSA-N 427.892 4.898 30 40 IJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccnc1 19923306 FADHKGSLDJYWCE-XMMPIXPASA-N 449.595 4.952 30 40 IJEB CCN(Cc1ccccc1)S(=O)(=O)/N=C(\O)CCCCc1nc2ccccc2s1 62581291 XMQVWNVZTDTCLY-UHFFFAOYSA-N 431.583 4.733 30 40 IJEB COc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4ccc([N+](=O)[O-])cc4)c3C)S2)cc1 83261800 BNMJOCQWHXCHFJ-BKUYFWCQSA-N 448.504 4.903 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1C 102732368 GPIRFCWEXVACIT-YDJIHCHBSA-N 438.867 4.580 30 40 IJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 408794416 SFNLWDFIGFRNIR-NRFANRHFSA-N 442.427 4.596 30 40 IJEB CCOc1cc(/C=C2/Sc3ccccc3C2=O)cc(Br)c1OCC(=O)OC 409322924 LUYGNTXLDSJQCB-LICLKQGHSA-N 449.322 4.729 30 40 IJEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]nc(O)c32)ccc1OCc1ccccc1 18195616 SCHNXDWGPIMMEB-NRFANRHFSA-N 445.519 4.904 30 40 IJEB O=C(COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1Cl)Nc1ccccc1F 34705115 SRTPDKWESAYFBI-WYMPLXKRSA-N 442.834 4.851 30 40 IJEB O=C1C2=C(Nc3[nH]c(N4CCc5ccccc54)nc(=O)c3[C@@H]2c2ccccc2)c2ccccc21 40382629 VTUDKJDOFPUYKB-OAQYLSRUSA-N 444.494 4.629 30 40 IJEB N#Cc1ccccc1COc1cccc(C(=O)N2CCC[C@H]2C[C@H](O)c2cccs2)c1 89814020 NELJGZPOFNLHOD-GMAHTHKFSA-N 432.545 4.927 30 40 IJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1 102401873 IPOKILIXETWYSI-MOBKVPTQSA-N 446.459 4.933 30 40 IJEB COC(=O)Nc1c([N+](=O)[O-])cc(SC(F)(F)C(F)(F)C(F)(F)F)cc1[N+](=O)[O-] 256028088 SCNNYUPHKWJGEV-UHFFFAOYSA-N 441.237 4.564 30 40 IJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)o2)S1 409089713 JVGYTGDODOTJSX-ATVHPVEESA-N 445.924 4.948 30 40 IJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OC(C)=O 1531382655 DRAIIDBSRDQUIH-VULFUBBASA-N 447.878 4.533 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccccc2F)C2=C(C[C@H](c3ccco3)CC2=O)N1 13567207 NBUVFHQHSGCTBW-UPCLLVRISA-N 443.478 4.814 30 40 IJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 20189124 AOECPJWGWUEWSG-OAQYLSRUSA-N 426.944 4.650 30 40 IJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccs2)cc1 27061660 HJTGMUABDVHZGN-GOSISDBHSA-N 439.514 4.769 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]12 59484517 ZBCQSSWZDQSFQI-FPWWFTSNSA-N 429.475 4.590 30 40 IJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3cccc4ccccc34)c3ccccc13)[C@H]1C=C[C@H]2C1 112254434 YDVXNSZCHPQYGX-XZABNLHBSA-N 445.522 4.984 30 40 IJEB 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(OCc2cccc3ccccc23)cc1 226662824 UFGCTMJRHAWPPK-RYRZIFMTSA-N 448.522 4.806 30 40 IJEB Cc1cccc(CN2C(=O)N/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)c1 409240224 KBWMQMRXXMURFI-AFUMVMLFSA-N 446.510 4.963 30 40 IJEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCCN2Cc2c(C)nn(C(C)C)c2C)n1 585295064 YVDWFSPCSQLGBR-XMMPIXPASA-N 444.587 4.917 30 40 IJEB COc1ccc(C(=O)/C=C/c2ccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)cc2)cc1 6303476 JGVPESMTQHNGMM-VGOFMYFVSA-N 448.471 4.836 30 40 IJEB CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C\c2cccs2)C1=O 8400728 OXSSNIDKCTVGAT-LGMDPLHJSA-N 441.574 4.907 30 40 IJEB CC(C)n1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccco1 9329080 KWQAZJASDBJXDX-UHFFFAOYSA-N 427.555 4.662 30 40 IJEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCC/N=C/c1cc(Br)ccc1O 9720776 NQSFTXJWSWCHJR-ZVBGSRNCSA-N 432.196 4.613 30 40 IJEB C=CCNC(=S)N/N=C/c1ccc(OCCOc2cc(C)ccc2C(C)C)c(OC)c1 9730616 MQGFNVNQFSJNLM-WGOQTCKBSA-N 441.597 4.569 30 40 IJEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N\Nc1cccc([N+](=O)[O-])c1 12285283 QGJAGPRCAYNSSA-QJOMJCCJSA-N 440.872 4.562 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nnc1C1CCCCC1 13014049 CQZANVRIVXKDQS-OAHLLOKOSA-N 430.574 4.607 30 40 IJEB Cc1ccc(/N=C2/NC(=O)/C(=C\c3cc(C)n(-c4cccc(C(=O)O)c4)c3C)S2)cc1 16291624 TZEHUPGTQJHWEZ-FYJGNVAPSA-N 431.517 4.992 30 40 IJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(C)C)cc2)cc1OC 18198066 NOBGRLRSGGDKLE-UQBPGWFLSA-N 444.535 4.834 30 40 IJEB C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4ccc(Cl)cc4)n3)cc21 19820183 ZEEZBSJVWSRFHP-UHFFFAOYSA-N 425.897 4.627 30 40 IJEB CN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1ccc(C(=O)O)cc1 35656292 XNVWKJKGBSNCCH-FFXWWKDOSA-N 449.444 4.787 30 40 IJEB COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2ccc(C)cc2C)C(=O)N1C 101649824 HOQLFXGGAOSZPX-QAYQYMSWSA-N 431.945 4.556 30 40 IJEB C[C@@H](NC(=O)c1cnn(-c2cccc(F)c2)c1C(F)(F)F)c1ccc(C(F)(F)F)nc1 1625456460 QUVSTAPNLMRWJN-SNVBAGLBSA-N 446.326 4.935 30 40 IJEB C=CCSc1nnc2n(-c3cccc(C)c3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 2314003 GKGJWSFCYIFOQV-UHFFFAOYSA-N 438.578 4.533 30 40 IJEB O=C1ON=C(c2ccc(Cl)cc2Cl)/C1=C/c1cccc(I)c1 8781415 RDFMBWQZPMEFRC-QPEQYQDCSA-N 444.055 4.943 30 40 IJEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2cccs2)c(C)c1 9183543 MPMOTGREMJJTLH-UDWIEESQSA-N 430.511 4.520 30 40 IJEB C=CCn1c(SCC(=O)c2ccc(C#N)cc2)nnc1-c1cc2cccc(OC)c2o1 9328344 UOBKAKCRZOLOLE-UHFFFAOYSA-N 430.489 4.733 30 40 IJEB O=C1N/C(=N\N=C\c2ccc(Cl)cc2)S[C@H]1Cc1ccc(SC(F)F)cc1 12192122 FPPYOTMLMPYRQM-GTQIFZCBSA-N 425.913 4.819 30 40 IJEB Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(Cl)cc2)c1 94979094 JZCVJOGHAKAEPW-QFIPXVFZSA-N 449.938 4.822 30 40 IJEB O=C1C(=O)N(c2ccc(Cl)cc2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1 102865909 NYGTUBANFZHFRB-NHFXJNLRSA-N 434.835 4.875 30 40 IJEB COc1cc(Br)c(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)cc1OC 408723755 JRAZAMFQPYKDHW-GIJQJNRQSA-N 447.354 4.975 30 40 IJEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 408931741 PPBWUIZNTGJOFJ-YZSQISJMSA-N 447.491 4.770 30 40 IJEB O=C1/C(=C2/Sc3ccc4c(c3C2=O)C(=O)c2ccccc2C4=O)Sc2ccccc21 4266070 WZINPJXIUDOHCN-VHXPQNKSSA-N 426.474 4.951 30 40 IJEB Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccnc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)c(C)c1 8926446 WQPKITSKVGYYQI-CYXNTTPDSA-N 430.511 4.983 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1 8996790 NWRYNBCBRLQHSL-QFIPXVFZSA-N 432.476 4.898 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccccc2)cc1 9088876 DBPFNXKKTFTDFP-DEOSSOPVSA-N 427.500 4.825 30 40 IJEB N#Cc1c(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@H]3C(F)(F)F)sc2c1CCC2 9435903 ZKBOFHSGZZJHMX-CJNGLKHVSA-N 447.442 4.811 30 40 IJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccs3)ccc2O1 9454435 OWJNJDNSZDZKDL-WAIKUNEKSA-N 445.540 4.893 30 40 IJEB COc1cc(/C=C/C(=O)N2CCS/C2=N\c2ccccc2Cl)cc(OC)c1OC 9662062 RJBWMQAIEJWTDO-RYJRFVJXSA-N 432.929 4.642 30 40 IJEB COc1ccc2[nH]c3c(=O)n(/N=C/[C@@H]4CC=C(CCC=C(C)C)C[C@@H]4C)c(=O)[nH]c3c2c1 12659556 ZTMKRAFIEVYSGH-SWUPIQEVSA-N 434.540 4.733 30 40 IJEB O=C1/C(=N\Nc2ccc3ccccc3c2)C(c2ccc([N+](=O)[O-])cc2)=NN1c1ccccc1 13574655 FYHIPCPWBNQUPS-PNHLSOANSA-N 435.443 4.967 30 40 IJEB CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)C(=O)OCc1cn2ccccc2c1C#N 14852581 JCOMUWXVGQEZMI-FQEVSTJZSA-N 444.318 4.616 30 40 IJEB CCOC[C@H](Cc1ccc(-c2ccccc2C#N)cc1)OC(=O)c1cccc2[nH]cnc12 87492873 FVESMRLDDGOOLY-NRFANRHFSA-N 425.488 4.906 30 40 IJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccccc1C 409006647 JWCSNMVGRALJIX-MYYYXRDXSA-N 448.479 4.765 30 40 IJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OC(C)=O 409401634 DRAIIDBSRDQUIH-UHFFFAOYSA-N 447.878 4.533 30 40 IJEB CC(C)Oc1cc(N(C)C)ccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409402871 GKEDSRILRUEAEJ-UHFFFAOYSA-N 426.520 4.799 30 40 IJEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2)C3=O)cc1 938716 CNRWTNUAKLAGSF-CFRMEGHHSA-N 446.455 4.686 30 40 IJEB biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1C 1469765 WQOZIWHDWKUWBB-XMMPIXPASA-N 442.515 4.876 30 40 IJEB C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3[C@H]2CCOC(C)(C)C2)cc1 2591384 ZNKUERTVIINSQQ-UWJYYQICSA-N 427.570 4.661 30 40 IJEB CCCCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)S2)cc1 8821896 SFYNVLOMEPQXJY-ZHZULCJRSA-N 426.538 4.947 30 40 IJEB CCOc1cc(/C=N/Nc2ccccc2C(F)(F)F)ccc1OCC(=O)N1CCCCC1 13095790 UMWGYOIXDCXGMG-JFLMPSFJSA-N 449.473 4.941 30 40 IJEB Cc1c(/N=C/c2ccc(Sc3nc4ccccc4[nH]3)o2)c(=O)n(-c2ccccc2)n1C 16249099 QRZRPPBQXMUZKR-ZVHZXABRSA-N 429.505 4.856 30 40 IJEB C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@H]2CC=CCC2)C1 19015721 MOFLOQUNBXYFSZ-CUBQBAPOSA-N 443.591 4.558 30 40 IJEB 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(Cl)c2Cl)o1 100228672 BRYDCVOPMVJTDJ-OONYDJKHSA-N 427.287 4.640 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(C(C)=O)cc2)cc1 100342957 JDMVZAGZZJSUHH-AYWGPLOBSA-N 427.456 4.524 30 40 IJEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 408771706 BGBPUZIUKURIBT-WQRHYEAKSA-N 436.424 4.813 30 40 IJEB COc1ccccc1/N=C/c1ccc(CNC(=O)C(=O)Nc2cc(Cl)cc(Cl)c2)o1 408779079 QKEJKKTZTVXLGO-BHGWPJFGSA-N 446.290 4.601 30 40 IJEB CCOC(=O)[C@@H](C)Oc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1 409283300 SBBRYOCKVWSYNV-GOSISDBHSA-N 447.535 4.657 30 40 IJEB COc1ccc(C(=O)c2nn(-c3ccccc3)/c(=N\N=C\c3ccccc3Cl)s2)cc1 4712312 FKPCVMYIRZUTOB-PZGDPEPUSA-N 448.935 4.762 30 40 IJEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3NCc3ccco3)c2C#N)C1 8671609 SDBYKVFCYXCLGP-OAHLLOKOSA-N 449.532 4.745 30 40 IJEB C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](NC(=O)c1ccccc1)C(C)C 9262645 OETGXEALXFJRFR-OAQYLSRUSA-N 434.565 4.566 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1-c1ccc(OC)c(OC)c1 9262933 RXFCWKTYPXZVDL-UHFFFAOYSA-N 444.944 4.533 30 40 IJEB CCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1ccc(Cl)cc1 9507344 KCAYVXMFWPZXJU-UHFFFAOYSA-N 432.336 4.874 30 40 IJEB C=CCNc1nc(C(=O)OCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cs1 9544744 COJPIEYXZNXXHE-UHFFFAOYSA-N 443.912 4.982 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(C(F)(F)F)n1)CCCC2 14137218 OWHCBOLHLDYADM-UHFFFAOYSA-N 426.851 4.630 30 40 IJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccccc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 100648397 RDXVWBMNPAXHBN-DFBJGRDBSA-N 439.515 4.983 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c(C)c1 102731256 RUIAUKSAMPMNPW-MOBKVPTQSA-N 448.906 4.674 30 40 IJEB N#Cc1cc(N)c(N2CCN(c3ccccc3)CC2)n1Cc1ccc(Cl)cc1Cl 225870491 CVKBLSBWEYGKRT-UHFFFAOYSA-N 426.351 4.624 30 40 IJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(N(C)C)c(Br)c2)S1 408868972 QULNRCPQLKWISW-WQRHYEAKSA-N 446.370 4.724 30 40 IJEB COc1cc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)ccc1OCC(=O)O 409203289 VHWHWCLOXQSNMV-JNXALSOLSA-N 426.538 4.993 30 40 IJEB Cn1cc(CN2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)c2cc(F)ccc21 585294409 DZRVIQHLJXICBC-UHFFFAOYSA-N 446.555 5.164 30 40 IJEB COC(=O)C1=C(C)[C@@](C)(C/C=C(\C)CC/C=C(\C)CC[C@H](O)C(C)(C)O)C(O)=C(C)C1=O 604377334 VNRQTAPIHLWPOG-UNADPJSBSA-N 448.600 4.872 30 40 IJEB biogenic C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2OCC)c1 3472646 YVEOZTBEYDUJQD-UHFFFAOYSA-N 436.533 4.719 30 40 IJEB CCCC(=O)N1CCN(c2ccc(/N=C/c3cc(Cl)cc(OCC)c3O)cc2)CC1 4109402 MYQLJNIDOCNBKO-PCLIKHOPSA-N 429.948 4.644 30 40 IJEB COc1ccc(-c2csc(N/N=C(\C)c3ccc(OC)c([N+](=O)[O-])c3)n2)cc1OC 8764052 UEVJNWCARVPXBH-WSDLNYQXSA-N 428.470 4.580 30 40 IJEB C=CCc1c(OCC(=O)N[C@H](C)CC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8792485 XPOOYEHQQLDCDA-MRXNPFEDSA-N 439.515 4.614 30 40 IJEB biogenic C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1cccc(F)c1 12406947 PNDQVJFYUJANNK-UHFFFAOYSA-N 442.512 4.524 30 40 IJEB C[C@@H](NC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CN(C)CC2)c1ccccc1 12856681 JQCVUKBJLQLUPV-MRXNPFEDSA-N 448.617 4.639 30 40 IJEB COc1ccc([C@@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1OC 13567779 CRNAAVSYKHXACK-SFHVURJKSA-N 435.520 4.876 30 40 IJEB CCOC(=O)/C(=N\Nc1ccc(Br)cc1)N1CCC(Cc2ccccc2)CC1 15906268 CFUACENUJTXILP-NJNXFGOHSA-N 444.373 4.692 30 40 IJEB Cc1cc(C)n(-c2ccc(S[C@H](C)C(=O)/C=C3/N(C)c4ccccc4C3(C)C)nn2)n1 22284260 SDVBOZYYEAJCAD-AQRZYSDFSA-N 433.581 4.640 30 40 IJEB CCOC(=O)[C@@H](CNC(=O)c1ccccc1Sc1ccccc1C#N)Cc1ccccc1 60155256 ANJMDAJKISVFNZ-OAQYLSRUSA-N 444.556 4.861 30 40 IJEB CCn1c(SCCCC(C)(C)C#N)nc2cc(S(=O)(=O)N3CCCCC3)ccc21 83839998 UFGAEYBXCZEMND-UHFFFAOYSA-N 434.631 4.653 30 40 IJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102401911 QQEIPOQGYBWRJJ-AYWGPLOBSA-N 429.520 4.519 30 40 IJEB O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1cccs1 102863415 RTJQYORUCBOHPM-VCWDPOAFSA-N 438.332 4.656 30 40 IJEB CC/N=C1/S/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3C)c2C)C(=O)N1CC 408928484 BZWAGRVXOAZQCS-QVAAVVQOSA-N 425.554 4.501 30 40 IJEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1cccc([N+](=O)[O-])c1 1099722 ZNVDKRNWSWRCIT-YZSQISJMSA-N 447.491 4.770 30 40 IJEB COc1cc(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)cc(OC)c1OC 2097130 AEQRXXZBBJIJDG-MFOYZWKCSA-N 438.457 4.609 30 40 IJEB biogenic C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(Cl)ccc1C 2447039 HUNCVILEPFQURG-UHFFFAOYSA-N 428.945 4.736 30 40 IJEB CN(CCC#N)C(=O)CSc1nnc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1 2630613 XPYKPOWASZPXIW-UHFFFAOYSA-N 446.363 4.705 30 40 IJEB C[C@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1cccc([N+](=O)[O-])c1 3256682 KUHPDMVWKBZBHZ-HNNXBMFYSA-N 447.472 4.802 30 40 IJEB O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccc2c(c1)OCO2)c1ccccc1 8901754 HGWBNRVJJKNSKT-NRFANRHFSA-N 433.847 4.852 30 40 IJEB CCOc1cc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)ccc1O 15228413 UWBMENLSMBFTMK-HSZRJFAPSA-N 430.529 4.604 30 40 IJEB CN1/C(=C\C(=O)COC(=O)/C=C/c2cccc(Br)c2)C(C)(C)c2ccccc21 32876769 MKNUCCJUHVOHCI-AROKFOENSA-N 440.337 4.886 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(-c3ccccc3)nc(=O)c1[C@H]2c1ccc([N+](=O)[O-])cc1 44974120 LPZGIUQILAHEIA-IBGZPJMESA-N 442.475 4.546 30 40 IJEB CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC)cc23)C[C@H](c2ccccc2)CC1=O 100140118 MPGYJZBDUQKJFD-IBGZPJMESA-N 430.548 4.997 30 40 IJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102857428 QBPJPOLIVOYSBP-ZHHPLPSFSA-N 446.478 4.631 30 40 IJEB O=C1C(=O)N(c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(O)/C=C/c1ccccc1 102886311 XRKZTMHVSPJICB-OECAKDGASA-N 426.428 4.777 30 40 IJEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2cc(Br)cc(Cl)c2O)C1=O 409172755 IEEGMEMJPCIGKO-UUASQNMZSA-N 449.713 4.916 30 40 IJEB O=C(O)c1ccc(-c2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)o2)cc1 409403296 HWQMKFRGLSBNFJ-UHFFFAOYSA-N 435.439 4.904 30 40 IJEB CCc1nc(SCC(=O)Nc2ccc(OC)cc2OC)c(C#N)c(C(F)(F)F)c1C 663930 JQHFKZYXQSAGJS-UHFFFAOYSA-N 439.459 4.591 30 40 IJEB COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 6444464 LKNLELVWOCRJGX-DEOSSOPVSA-N 432.520 4.619 30 40 IJEB CCOc1cc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)ccc1O 9237560 ITRCMMIAFPYWND-JOCHJYFZSA-N 448.548 4.697 30 40 IJEB O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1cc2c(s1)CCCCC2 9509183 FRGHLHQQZBLFNU-UHFFFAOYSA-N 445.610 4.520 30 40 IJEB Cc1ccc(-c2cc(C(=O)N3CCN(c4cc(C#N)ccn4)CC3)c3ccccc3n2)c(C)c1 12870814 LOTKLTVDZHHGRC-UHFFFAOYSA-N 447.542 4.748 30 40 IJEB CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc(Br)c1OCC 13140775 DWIFXRHBONMVFX-FNORWQNLSA-N 433.298 4.914 30 40 IJEB C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2cccc(Cl)c2)C1 19014209 DXSVVXQIQDADHH-MHZLTWQESA-N 443.978 4.586 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccccc2)c(OC)c1 19536134 MJTJEMJXYPCGCP-VWLOTQADSA-N 447.531 4.805 30 40 IJEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(C)o3)sc2c1 102704587 NNYABUVHNOYMJJ-LFVOPCPISA-N 434.473 4.979 30 40 IJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)s1 102719434 CRFLMKZIZZHIQV-IBOXJLQUSA-N 446.315 4.780 30 40 IJEB CN/C(=N\c1cc(Cl)cc(Cl)c1)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 102846770 AYIKQAZEPCMJRJ-OAHLLOKOSA-N 442.755 4.919 30 40 IJEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(N(CC)CC)cc3)NC2=O)cc1OC 110701787 NEDULVAAZVTXSD-RCCKNPSSSA-N 425.554 4.832 30 40 IJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2cccc(SC)c2)C1=O 408526673 BTSXTGRMHHXDKG-UNOMPAQXSA-N 440.546 4.648 30 40 IJEB C=CCOc1c(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cccc1OC 409047800 UXDIBEPUYWDKKJ-XFXZXTDPSA-N 438.352 4.762 30 40 IJEB O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/C2=NN(c3cccc(C(F)(F)F)c3)CC2)c1 3179941 FWUKRVCHFIXRDM-YSURURNPSA-N 428.317 4.858 30 40 IJEB CCC(=O)c1ccc(OCC(=O)N2CCCS/C2=N\c2cc(C)ccc2OC)cc1 9127516 GZJLDUGBKXLCSV-VHXPQNKSSA-N 426.538 4.628 30 40 IJEB Cc1sc2nc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)n(C3CCCC3)c(=O)c2c1C 12785354 UJDORIDKXXBTAD-IVZQSRNASA-N 446.642 4.725 30 40 IJEB CC(=O)/N=C1/NC(=O)/C(=C/c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)S1 17150108 OHAPAJRYHRWMNG-UWVJOHFNSA-N 427.888 4.589 30 40 IJEB CC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(F)cc2)C1=O 51366883 KNFQPRXODUIEKE-SGHGKNEPSA-N 434.334 4.832 30 40 IJEB COc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1cc(C)cc(C)c1 408942357 QKRKRJBEYSWCRI-CAOOACKPSA-N 430.298 4.970 30 40 IJEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OCC)c2)C1=O 409073740 XGGSRNQCIHVIRO-DEDYPNTBSA-N 440.477 4.795 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCCC2)o1 409304780 KXIHKBYYOGNFAD-UHFFFAOYSA-N 443.345 4.577 30 40 IJEB C=CCn1c(SCC(=O)c2cc(C)n(-c3ccccc3)c2C)nc2ccccc2c1=O 939379 QHYRRNSVBFLQRX-UHFFFAOYSA-N 429.545 4.965 30 40 IJEB O=C1[C@@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N1c1ccccc1 8828111 LEOBYIULMSNOHQ-RWNPKEDZSA-N 448.978 4.968 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9236009 TUUZWFACTQFPRC-LJQANCHMSA-N 449.488 4.759 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1cc2ccccc2o1 9327521 QYYKZVCLRPLDNP-UHFFFAOYSA-N 449.492 4.825 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1ccccc1OC 9512890 XZBCEHMBRQPLAO-DYESRHJHSA-N 448.592 4.814 30 40 IJEB O=[N+]([O-])c1ccc(Nc2nc(N/N=C/c3ccc(F)cc3)nc(Nc3ccccc3)n2)cc1 14921259 UJTFSXOWPDQVID-ZVHZXABRSA-N 444.430 4.852 30 40 IJEB Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCCCC2)n1 30295379 IYLPDMQDQBHDAP-CVKSISIWSA-N 444.518 4.980 30 40 IJEB CCCCOc1ccc(C(=O)/C=C/Nc2ccc(C(=O)NCCN(CC)CC)cc2)cc1 44843085 RQLGJEUURFVPPJ-WUKNDPDISA-N 437.584 4.746 30 40 IJEB C=CCOc1ccccc1/C=C1\SC(=S)N(NC(=O)c2ccc(C)cc2Cl)C1=O 408530318 KFGFUMUPAUVMTD-PDGQHHTCSA-N 444.965 4.759 30 40 IJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Cl)c1OCc1ccccc1 408893049 DWNGTZHBAFIPGT-ZVHZXABRSA-N 444.940 4.548 30 40 IJEB C=CCN1C(=O)/C(=C\c2ccc(OCc3ccccc3[N+](=O)[O-])c(OC)c2)SC1=S 974715 KKPALCADOWYMCA-XDHOZWIPSA-N 442.518 4.570 30 40 IJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)(C)C)cc2)s1 1474125 IZGGDNJNFCHEBB-QGZVFWFLSA-N 439.562 4.988 30 40 IJEB O=C(OCC#CCSc1nnc(-c2cccc3ccccc23)o1)c1ccc([N+](=O)[O-])cc1 1898172 ORYITRVYHVEQKV-UHFFFAOYSA-N 445.456 4.751 30 40 IJEB COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 9463019 SPYJHOLPYDPFDZ-NRFANRHFSA-N 430.416 4.521 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1Cl 9463653 GKWCXFXKXZTWKZ-IBGZPJMESA-N 442.830 4.567 30 40 IJEB Cc1csc2nc(CSc3nc4c(c(-c5ccco5)c3C#N)CCCC4)cc(=O)n12 9961505 APMCDVKNQWUXAZ-UHFFFAOYSA-N 434.546 4.762 30 40 IJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(Br)cc1O 18272438 FVJXMTVRDHWMBH-LZYBPNLTSA-N 437.290 4.584 30 40 IJEB COc1c([C@H](O)CC(C)C)ccc(Oc2c(O)cc(C)cc2/C=C/C(C)=O)c1C(=O)O 31159016 NMZWNWHEKBSQRW-IPLHWJFFSA-N 428.481 4.881 30 40 IJEB biogenic,in-vitro C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(OC)c5)[C@@H](C)C4)[C@H]3C[C@H]12 72324082 QJALQDMFCVLXKM-IGKJQPKHSA-N 438.612 4.520 30 40 IJEB biogenic O=C(/C=C/Nc1ccc(I)cc1)c1ccc(Br)cc1 100245427 STDKBDSNSFLING-MDZDMXLPSA-N 428.067 4.862 30 40 IJEB CCN(CC)/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 102947379 ZHMDPWNMNGGOCQ-LVZFUZTISA-N 429.767 4.580 30 40 IJEB CC/N=C1\S/C(=C\c2cn(Cc3cccc(C(=O)OC)c3)c3ccccc23)C(=O)N1CC 408543496 RLUCJOOPLSSRTM-WBYAUDGUSA-N 447.560 4.788 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@H](C)CC)cc1 409297539 WXCAUQYRIMQJRB-CQSZACIVSA-N 428.330 4.781 30 40 IJEB COc1ccc(Br)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409404654 QMFKCTRALZGFPH-UHFFFAOYSA-N 434.293 4.717 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccccn2)cc1 1414724 XATZCNUFQJUAHZ-XMMPIXPASA-N 437.499 4.692 30 40 IJEB COc1ccc(-c2c[n+](CC(=O)c3ccc(Br)cc3)c3n2CCCCC3)cc1 1782578 WOGUAZBXQAMHIB-UHFFFAOYSA-N 440.361 4.823 30 40 IJEB CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cccc(F)c3)S2)cc1 1793024 XJQUCDUXTRNQLD-NWIBBQCFSA-N 429.517 4.595 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)cc2)cc1 9462218 NVYXJAPXJANLSL-QHCPKHFHSA-N 444.487 4.662 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccnc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 100648418 MUERKKKJXRTXSK-HXOBKFHXSA-N 442.544 4.538 30 40 IJEB COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2ccc(C)c(C)c2)C(=O)N1C 101650515 ZYHJZIKYGOYRQE-JQBIEYAESA-N 431.945 4.556 30 40 IJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(O)cc2)sc1C 102536071 TVGDWDDPHYHZSH-SELCWUDQSA-N 440.908 4.745 30 40 IJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 102715382 VEMGJBFFOOHGIA-JBCNATCCSA-N 436.439 4.537 30 40 IJEB O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1ccc(/N=N\c2ccccc2)cc1 408532045 HXQOAQMYGCQCAF-OUOZNGRUSA-N 429.480 4.688 30 40 IJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)S2)cc1 408774394 VQNXIDMAOMGDEA-UNOMPAQXSA-N 448.460 4.682 30 40 IJEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)ccc1OC(=O)c1ccco1 409051717 BJZYEBMFELYKEG-UHFFFAOYSA-N 434.444 4.635 30 40 IJEB COc1c(Br)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Br 409093433 ZCZNZDJFYALKGH-GHXNOFRVSA-N 437.087 4.565 30 40 IJEB Cc1ccccc1NC(=O)C[C@H]1S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O 996876 PXDLYQGOYAFOED-OAHLLOKOSA-N 441.862 4.915 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@@H]12 1501954 XEQXCYZIGYXNMC-YCIYHOANSA-N 448.305 4.743 30 40 IJEB biogenic CC(C)CCOc1cccc(OCC(=O)/N=C2/N=C3C=CC=CN3Cc3ccccc32)c1 3189996 IHYLVYWGTHFAKQ-BYCLXTJYSA-N 429.520 4.761 30 40 IJEB CCOC(=O)CCCSc1nc(-c2ccc3c(c2)OCO3)cc(C(F)(F)F)c1C#N 8686949 SMIPMVPBCNDYAV-UHFFFAOYSA-N 438.427 4.803 30 40 IJEB Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2C(=O)N[C@H](C)c2ccccc2)n1 8725953 MCYPYFUEVNXZJI-GOSISDBHSA-N 444.560 4.792 30 40 IJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2OC)C3=O)cc1 8917982 NWNOWPBQIFIMFN-FMCGGJTJSA-N 432.428 4.548 30 40 IJEB biogenic CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCCCC1)[C@@H]2c1ccco1 9483346 HBLUIAHWBRTVDQ-RUZDIDTESA-N 433.552 4.909 30 40 IJEB COc1cccc([C@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c1OC 9530632 NHQPWTGVZKVFSU-IVZQSRNASA-N 432.476 4.664 30 40 IJEB Cc1sc2nc(-c3ccccc3)n([C@@H](C)C(=O)Nc3cccc(C#N)c3)c(=O)c2c1C 13009671 RHRBJBUHMFRYIE-HNNXBMFYSA-N 428.517 4.813 30 40 IJEB COC(=O)c1ccc(COc2ccccc2/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1 13072466 QMJUCVJDGXZUSH-ZRDIBKRKSA-N 430.456 4.720 30 40 IJEB C=CC[C@@H](c1ccccc1F)N(CCN1CCOCC1)C(=O)Nc1cccc(Cl)c1 19851486 IXAYVLIJFGSEAV-QFIPXVFZSA-N 431.939 4.963 30 40 IJEB C=CCn1c(SCC(=O)Nc2c(C)cc(Br)cc2C)nnc1-c1ccco1 35377738 PGFLZIDWWRBNBY-UHFFFAOYSA-N 447.358 4.834 30 40 IJEB CN1CCC[C@H](COC(=O)Cc2ccc(OCC#N)cc2)[C@H]1c1ccc(C(F)(F)F)cc1 107352948 FRWBENNIVCMOIL-AUSIDOKSSA-N 446.469 4.777 30 40 IJEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1OC 408560427 HUGZJIMOFDHGBQ-UHFFFAOYSA-N 444.560 4.948 30 40 IJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1 408869130 QWOTZAMEMNMPKM-NDENLUEZSA-N 434.473 4.853 30 40 IJEB CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1ccc([N+](=O)[O-])cc1 408976201 AAHNBBSKAFVACO-UHFFFAOYSA-N 444.491 4.967 30 40 IJEB C#CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC 409074190 KWSOOMSDLINZJG-UHFFFAOYSA-N 445.559 4.869 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c2ccccc12 409284665 MBLQIKDOQMUHDF-UHFFFAOYSA-N 436.309 4.765 30 40 IJEB COc1cc(/C=N/n2c(Cc3cccc4ccccc34)n[nH]c2=S)cc(OC)c1OC 3259369 JZPCXWKQNWWGFQ-ZVHZXABRSA-N 434.521 4.593 30 40 IJEB O=C(Nc1ccc(Cl)cn1)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F 8427037 SOZTVOWJWJVZPW-UHFFFAOYSA-N 436.608 4.572 30 40 IJEB COc1cc([C@@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)ccc1O 9462387 BBBBPCXWSLZGFE-OPNLPTGLSA-N 441.483 4.892 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)CC(C)(C)C)C1 19082597 OQNHGEQOFKJSEP-HHHXNRCGSA-N 433.596 4.638 30 40 IJEB C=CCN(Cc1ccc(C(=O)N[C@@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 224476394 XCSZKAZVWNNSRH-NRFANRHFSA-N 448.588 4.863 30 40 IJEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3cc(C)ccc3C)n2)cc1OC 662030 VWJLRCZVZDACSA-UHFFFAOYSA-N 433.533 4.985 30 40 IJEB COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1 2231717 AVLYEWWTDWGEMN-MTJSOVHGSA-N 434.831 4.962 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2F)nnc1-c1ccc(Cl)cc1 2626202 AJQKAXDBGOEPBJ-UHFFFAOYSA-N 438.862 4.933 30 40 IJEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)cc21 9171017 VECMRRICWFLYKX-UHFFFAOYSA-N 442.581 4.723 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 9374909 PZAUADAGQRXCDP-OSPHWJPCSA-N 449.547 4.748 30 40 IJEB biogenic COc1ccc(C(=O)C[n+]2c3n(c4ccc(C(F)(F)F)cc42)CCCCC3)cc1OC 12562469 FOWZSIHANAKDSQ-UHFFFAOYSA-N 433.450 4.574 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3 13134995 HWTJAQOBXRKNTG-CYBMUJFWSA-N 443.569 4.781 30 40 IJEB C=CCc1cc(C(=O)N2CCCC[C@@H]2c2nc(C)ncc2-c2ccncc2)ccc1OC 72390668 JEVJMHXNPQPWIW-HSZRJFAPSA-N 428.536 4.952 30 40 IJEB C=CCN(Cc1ccc(C(=O)N2CCC[C@H](C)C2)cc1)S(=O)(=O)c1ccc(Cl)cc1 260561593 KXLLYLYHZXMBLQ-SFHVURJKSA-N 447.000 4.589 30 40 IJEB C#CCOc1c(Br)cc(-c2c(-c3ccc(C)cc3)cnc(N)c2C#N)cc1OC 408809876 ICGLWCHJMKKOCC-UHFFFAOYSA-N 448.320 4.961 30 40 IJEB C=CCn1c(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c2ccccc21 409303346 GRVDXCUKHYYZHL-UHFFFAOYSA-N 435.325 4.799 30 40 IJEB CCCCCCCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@@H]12 604405082 VYKKHTLDJPDWKL-DEOSSOPVSA-N 433.552 4.668 30 40 IJEB biogenic C#CCN(C(=S)Oc1ccc(C(=O)Nc2ccccc2)cc1)c1ccc(C(=O)OC)cc1 819711 NICNZTRUENTKCU-UHFFFAOYSA-N 444.512 4.529 30 40 IJEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)N1CCCc2ccccc21 2633406 GKCCNBMQZNQQHK-UHFFFAOYSA-N 428.513 4.846 30 40 IJEB Oc1c(I)cc2oc3c(c2c1/C=N/Cc1ccncc1)CCCC3 3212457 FBWWPLWOVOMYGR-SSDVNMTOSA-N 432.261 4.636 30 40 IJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(C)ccc(C)c3s2)cc1 9427503 GMNGKJBZAOIYBO-UHFFFAOYSA-N 441.578 4.528 30 40 IJEB COc1cc(OC)cc(-c2nc3n(n2)[C@H](c2cccc(C)c2)C2=C(CC(C)(C)CC2=O)N3)c1 12377952 MVXJYAKLMICVSB-HSZRJFAPSA-N 444.535 4.929 30 40 IJEB O=[N+]([O-])c1cccc(S(=O)(=O)N/N=C/c2c3ccccc3c(Cl)c3ccccc23)c1 12498763 JVSSXPBSQGWKQM-YDZHTSKRSA-N 439.880 4.867 30 40 IJEB COCc1c(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)sc2cccc(F)c12 18529137 QIUAZWACZJXCNT-LLVKDONJSA-N 446.887 4.896 30 40 IJEB C=CCN(C(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1nc(-c2ccccc2)cs1 19203885 SJAFNOVMZFEUIX-UHFFFAOYSA-N 439.924 4.981 30 40 IJEB CN1C/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)C1 25720581 PLWPGDVHPRRUCQ-GEMWTQJRSA-N 448.262 4.791 30 40 IJEB C=CCOC(=O)/C=C/c1ccc(OCc2ccccc2F)c(I)c1 226333324 XEZMBBMAWIKLMO-CSKARUKUSA-N 438.236 4.752 30 40 IJEB CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)N3CCC(C)CC3)c12 409140654 HLBNOFRDJYPJGH-UHFFFAOYSA-N 440.543 4.925 30 40 IJEB CCCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C1=O 409232813 SCFASGOMMIUPJP-VCHYOVAHSA-N 430.291 4.747 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Oc2ccccc2)c1 9042349 BLVFLOQHWJUULJ-HSZRJFAPSA-N 447.487 4.995 30 40 IJEB CCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 13800760 ZMWRUUVMDNMEBM-JOCHJYFZSA-N 441.579 4.612 30 40 IJEB Cc1cc(OCC(=O)OCC(=O)N(CCC#N)c2ccc(F)cc2)c(C(C)C)cc1Cl 15279992 IIGLNABCUQANDJ-UHFFFAOYSA-N 446.906 4.780 30 40 IJEB COc1cc(C)c(/C=C/C(=O)C[C@@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(C)c1C 20111965 OXULUIQMTVJPRG-QQUYBBDPSA-N 437.536 4.559 30 40 IJEB biogenic CCCCCCCCn1c2nc3ccccc3nc2c2c(=O)n(C[C@@H]3CCCO3)cnc21 97952163 DKKZAGZJRHJKRD-SFHVURJKSA-N 433.556 4.834 30 40 IJEB C=CCN(c1ccc(C(=O)Nc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccccc1 224370088 UJQPDELGTWODIX-UHFFFAOYSA-N 426.925 4.974 30 40 IJEB CCCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S/C1=N/c1ccc(Cl)cc1 409091635 QVIOEGPMVSTMIR-ZOVWXIRQSA-N 444.940 4.906 30 40 IJEB C=CCn1c(SCC(=O)N[C@H]2CCCC[C@H]2C)nc2scc(-c3ccco3)c2c1=O 2629862 KNNOMBRTEBTMRB-ZBFHGGJFSA-N 443.594 4.691 30 40 IJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Cl)OCO2 2757778 OUCKYSNKPBLUGL-HXUWFJFHSA-N 431.916 4.626 30 40 IJEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccccc1F)c1ccco1 9186537 DDKIRCXMJRKJJQ-GOSISDBHSA-N 438.411 4.950 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)c2ccc(OCC)cc2)nc2ccc(Cl)cc2c1=O 13134064 SRPQWTPKSAEYHY-CQSZACIVSA-N 428.941 4.998 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(C)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 13567179 FYYXFKFEDFJADM-UQBPGWFLSA-N 439.515 4.983 30 40 IJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OC(=O)c1ccc(Cl)cc1 13894986 XEGGZQVTWUBGCN-YDZHTSKRSA-N 425.828 4.922 30 40 IJEB CCS/C(=N\c1c(C(=O)Nc2ccc(C)cc2)ncn1CC(C)=O)Nc1ccccc1 17971187 QWSHSLIIJIDVEX-UHFFFAOYSA-N 435.553 4.886 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccc(C)cc2)cc1 20129877 GAZIEVDIGMRSEF-JOCHJYFZSA-N 427.456 4.785 30 40 IJEB Cc1ccc(N(CCC#N)C(=O)[C@H](C)Sc2nc(C3CC3)n(-c3ccccc3)n2)cc1 23504753 YFNMKLPTQOJWJE-SFHVURJKSA-N 431.565 4.881 30 40 IJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)o1 102592766 QYGZBAFKMPSCNQ-GOBYDPEUSA-N 443.499 4.576 30 40 IJEB Cc1ccc(-c2cc(C(F)(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)cc1 252491890 LYJPOWHLFCOPRS-YCPBAFNGSA-N 428.340 4.676 30 40 IJEB CCOc1cc(/C=N/OCc2ccccc2C#N)ccc1OCc1cccc([N+](=O)[O-])c1 408595188 VWGHIIUGLASMMS-CVKSISIWSA-N 431.448 4.995 30 40 IJEB C#CCOc1c(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Br)cc1OC 409357872 KMRFJLGYAFULFJ-BOPFTXTBSA-N 444.306 4.711 30 40 IJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(Br)cc2)no1 703344 GXWSTRPEHJODJT-INIZCTEOSA-N 445.294 4.590 30 40 IJEB C=C(C)CSc1nc2ccc(I)cc2c(=O)n1-c1cccc(C)c1 2227437 NGSCKCQCLYNVOZ-UHFFFAOYSA-N 448.329 4.967 30 40 IJEB C=CCn1c(C)cc(C(=O)CSc2nc3sc(CC)cc3c(=O)n2CC=C)c1C 3435814 DAZDBLROQCTRGQ-UHFFFAOYSA-N 427.595 4.786 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccccc1OC 9304158 LFGWVJQECNKRMC-UHFFFAOYSA-N 444.944 4.533 30 40 IJEB CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1cccc(Br)c1)C2=O 9420740 YCUCWFQXDLNNKL-ZDLGFXPLSA-N 431.282 4.786 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccccc1F 13732636 WNRCBVNDRAWLOE-UHFFFAOYSA-N 426.513 4.824 30 40 IJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 16185253 FVCJHTMKULPYIB-UHFFFAOYSA-N 446.371 4.767 30 40 IJEB CCCCCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCC)nn32)cc1OC 27644583 LAMLJPRBVNVWNB-OAQYLSRUSA-N 442.585 4.990 30 40 IJEB C=CCNC(=O)c1cc2cc(N(CCC)S(=O)(=O)c3ccc(C)cc3)ccc2s1 28209228 FSTNUPQHRZUUOQ-UHFFFAOYSA-N 428.579 4.731 30 40 IJEB COc1ccc2[nH]c3c(=O)n(/N=C\[C@@H]4CC=C(CCC=C(C)C)C[C@@H]4C)c(=O)[nH]c3c2c1 59409523 ZTMKRAFIEVYSGH-MUPIBWQPSA-N 434.540 4.733 30 40 IJEB COc1ccc([C@H]2C[C@](O)(C#Cc3ccccc3)[C@@H](C)[C@H](c3ccc(OC)cc3)N2)cc1 101170115 HMDKFBMFWMDKHX-XWARINQRSA-N 427.544 4.898 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Br)cc2)cc1 102626927 GQWYFYDUNGREQR-YDJIHCHBSA-N 449.304 4.779 30 40 IJEB N#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Br)C2=O)cc1 106732640 QWFADLPYFIMSQE-BOPFTXTBSA-N 429.295 4.588 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(Cc2ccccn2)CC1 257214121 CKPLWCPBGCYBBB-UHFFFAOYSA-N 431.605 4.937 30 40 IJEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OC 408571569 PAHXJEKCLHXOQK-NRFANRHFSA-N 440.525 4.568 30 40 IJEB CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC#N)c(OCC)c3)SC2=S)cc1 409330073 JJQGMVLBLYDGTO-ZHZULCJRSA-N 440.546 4.792 30 40 IJEB C=CCSc1nnc(NC(=O)COc2ccc3ccccc3c2Br)s1 29784243 XMBJVNVIKSLRMI-UHFFFAOYSA-N 436.356 4.749 30 40 IJEB C=C(C)Nc1ccc(/N=C2/NC(=O)/C(=C/c3cc(OC)c(OC)c(OC)c3)S2)cc1 101010208 FADSDIBFQOSXDP-UNOMPAQXSA-N 425.510 4.550 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)cc1OC 102801737 DUPQARZSTSKFSM-AYWGPLOBSA-N 429.472 4.639 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccs2)cc1 102863602 VGOGAANWEATFLC-GHNGSUTGSA-N 440.546 4.846 30 40 IJEB O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@@H](c2ccc(F)cc2)/C1=C(O)/C=C/c1ccccc1 102871427 QSQYGJQYAYILDM-NDNCKPOYSA-N 443.430 4.706 30 40 IJEB C=CCOc1ccc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc1OC 408862956 JOJGHJKHONIVPP-ODLFYWEKSA-N 430.913 4.814 30 40 IJEB C/N=C1/S/C(=C/c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc23)C(=O)N1C 408929728 NCGLFPLEHLZQRY-XDDJCLIKSA-N 433.489 4.859 30 40 IJEB COc1ccc(Br)c2c1/C(=N/OC(=O)c1ccc(Br)cc1)CC2 409150043 YUEMDOXVTOVIFU-XSFVSMFZSA-N 439.103 4.728 30 40 IJEB C=CCOc1ccc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC 409345741 JJQAKUVBJSEGPY-UYRXBGFRSA-N 442.518 4.964 30 40 IJEB C=CCOc1ccc([C@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1 2104363 GJBNNKSVWLEKFN-JOCHJYFZSA-N 434.521 4.660 30 40 IJEB C=CCOc1cccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CC)CC)c1 2431173 CMSASZSHCIMRAZ-DEOSSOPVSA-N 446.547 4.635 30 40 IJEB CC(C)[C@](C)(C#N)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1 3450606 XGMPSGJJJPZWRU-QFIPXVFZSA-N 447.004 4.702 30 40 IJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(C)C)cc2)c(OC)c1 6190883 IUKKHBHZUAILCP-CJAUYULYSA-N 444.535 4.834 30 40 IJEB Cc1cc(SCC(=O)N(CCC#N)c2ccc3c(c2)OCCO3)nc2c(C)cccc12 9635153 VAPQJVWIKXAYRG-UHFFFAOYSA-N 433.533 4.662 30 40 IJEB Cc1sc2nc(CSCC(=O)/C=C3\N(C)c4ccccc4C3(C)C)[nH]c(=O)c2c1C 32691270 LPDURDQIOLBYID-ZDLGFXPLSA-N 439.606 4.715 30 40 IJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccccc3)sc2c1 102856839 JPFKERHAONOHLX-NHFXJNLRSA-N 446.484 4.914 30 40 IJEB Cc1c(/C=c2\sc3nc4ccccc4n3c2=O)c2ccccc2n1Cc1ccccc1C#N 148448285 CVVUXSMZWVMNJB-QFEZKATASA-N 446.535 4.640 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(Cc2ccncc2)CC1 257220580 DLGYLIXPFJPQEZ-UHFFFAOYSA-N 425.576 4.876 30 40 IJEB Cc1ccc(/C(Cc2ccc([N+](=O)[O-])cc2)=N\OC(=O)c2ccccc2[N+](=O)[O-])c(C)c1 408721890 BBVWENHFALTGNK-FLFQWRMESA-N 433.420 4.924 30 40 IJEB C#CCn1c(S(=O)(=O)Cc2ccc(F)cc2)nc(-c2ccccc2)c1-c1ccccc1 1388805 GKQHRWNQTMNPNU-UHFFFAOYSA-N 430.504 4.963 30 40 IJEB aggregator COCCN1C(=O)/C(=C\c2ccc(OC(C)C)c(OC)c2)S/C1=N\c1ccccc1 2777445 NPXHYXSLBQMEGF-NVZLDUMVSA-N 426.538 4.733 30 40 IJEB CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Br)ccc1OC)C2=O 9216130 NDICEPJIQFLKIE-ODLFYWEKSA-N 446.297 4.915 30 40 IJEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C)cc1O 13286483 BLZPHAJBLNKRBV-QHQVFXOCSA-N 427.551 4.703 30 40 IJEB O=C1N/C(=N\N=C\c2c[nH]c3ccccc23)S[C@@H]1Cc1ccc(SC(F)F)cc1 13305955 WQZWNIKSEYOWQK-SCWWFSKWSA-N 430.505 4.647 30 40 IJEB C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc2c(c1)-c1ccccc1C2 15978469 KJHFQGYMDAKVCP-OEAKJJBVSA-N 441.350 4.723 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(O)\C=C\c2ccccc2)[C@H]1c1ccc(Cl)cc1 19787808 OXAJWMHQGZRGPP-BXSCNJMXSA-N 438.955 4.660 30 40 IJEB CC(C)=NNc1nc2c(N3CCN(C(=O)c4ccccc4)CC3)c(Cl)ccc2s1 72230156 UPSMWDWQMILJCW-UHFFFAOYSA-N 427.961 4.720 30 40 IJEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(=O)[nH]c2c(Br)cccc12 79020525 ULHCXMROBILVPD-UHFFFAOYSA-N 437.746 4.834 30 40 IJEB COC(=O)[C@@H](Oc1cccc2sc(/C(N)=N/C(=O)OC(C)(C)C)cc12)c1ccccc1 95080035 PXSJQPOFDBWZNE-IBGZPJMESA-N 440.521 4.835 30 40 IJEB C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@@H]1c1ccc(C(C)C)cc1 100951317 IIXFFXBUUKOSMD-LJQANCHMSA-N 437.565 4.732 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224481682 NTHNIKOIDGVUAV-UHFFFAOYSA-N 440.952 4.969 30 40 IJEB 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(-c2ccc(Cl)c(Cl)c2)o1 226662437 HNTJFVNJZYXPAF-SSMGIWPMSA-N 427.287 4.640 30 40 IJEB Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(-c3ccccc3C#N)o2)C(=O)NC1=S 409108868 WRJASYXSYVBGAB-GZTJUZNOSA-N 447.903 4.611 30 40 IJEB COc1cc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCC(=O)O 409203291 VHWHWCLOXQSNMV-WWPWHYENSA-N 426.538 4.993 30 40 IJEB O=C(COc1ccccc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2)Nc1ccccc1 409254530 XPJGENPPVKBBEA-UHFFFAOYSA-N 443.499 4.832 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nc2sc3c(c2c1=O)CCCC3 1236812 QKWPEAWLFYXLIM-UHFFFAOYSA-N 425.579 4.562 30 40 IJEB N#CCCN(C(=O)CSc1nnc(-c2ccco2)n1-c1ccccc1)c1ccc(F)cc1 2627631 MAMXCIQRAIFNJR-UHFFFAOYSA-N 447.495 4.705 30 40 IJEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccc(C)c(C)c2)nc2cc(Cl)ccc2c1=O 8707368 LCESEXBUOAVGFE-INIZCTEOSA-N 441.984 4.822 30 40 IJEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(OCC)c(OCC)c3)ccc21 8958764 UWQXEHCYKFPBBR-UHFFFAOYSA-N 438.524 4.674 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C(C)C)cc2)cc1 9186488 BZBCOWCEHZYVGM-FYYLOGMGSA-N 435.520 4.576 30 40 IJEB COc1cccc(-c2nnc(SCC(=O)Nc3cccc(C#N)c3)n2-c2ccccc2)c1 9507888 RAUWWKAKKCEYAI-UHFFFAOYSA-N 441.516 4.545 30 40 IJEB N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCc1coc(-c2ccc(F)cc2)n1 12792575 ARXFWNAZMYOBMD-UHFFFAOYSA-N 445.479 4.874 30 40 IJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(F)cc1 14117798 MKSNHARDLJARMC-UHFFFAOYSA-N 426.517 4.530 30 40 IJEB CCOc1cc(Br)c(Br)c(/C=N/c2ccccc2[N+](=O)[O-])c1O 16688133 CMSXUYLHWUJENT-QGMBQPNBSA-N 444.079 4.975 30 40 IJEB Cc1cc(C)c2nc(NCCNC(=O)Nc3ccccc3C(F)(F)F)c(C#N)cc2c1 35312841 HAHZTSCKHLMJAU-UHFFFAOYSA-N 427.430 4.976 30 40 IJEB O/N=C1\C[C@@H]2N[C@H](c3ccccc3OCCOCCOc3ccccc32)[C@H]1c1ccccc1 36556687 VKKWQGOIAYICRL-WNBKGHPTSA-N 444.531 4.864 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)cc1 102535081 JDFNJFNOLUPQBB-MOBKVPTQSA-N 432.451 4.636 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1C)OCO2 409318077 WSVPCPMWCFAAKA-GFCCVEGCSA-N 442.313 4.592 30 40 IJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(F)cc4)[C@H]3c3cccnc3)sc2c1 6281963 XKYNLIMTLDBXFI-HXUWFJFHSA-N 445.475 4.922 30 40 IJEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 8846235 MVWVQCDGKPJLDQ-DEOSSOPVSA-N 438.483 4.807 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9334522 JJPBAGLKFLWJEH-QGZVFWFLSA-N 426.519 4.613 30 40 IJEB CCCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccccc1[N+](=O)[O-] 9403126 BCERJDLOMQCYHU-LRWZUSMTSA-N 446.916 4.619 30 40 IJEB COc1ccccc1[C@@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1c1cc(C)on1 9463329 WTKAJEKSYCDIFE-OAQYLSRUSA-N 430.416 4.521 30 40 IJEB COc1ccc(/C=N/Nc2cc(C)nc(-c3ccc(Br)cc3)n2)c(OC)c1 13563107 CCLIBVCQWAIIQF-WSDLNYQXSA-N 427.302 4.678 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2ccccc2)C1 19015916 WPAFMJRDXFZFMS-NDEPHWFRSA-N 442.534 4.870 30 40 IJEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NCCC2=CCCCC2)S1(=O)=O 20063623 YLRWUIKBNCHIPC-UHFFFAOYSA-N 448.588 4.789 30 40 IJEB Cc1[nH]nc([C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1Br 95707927 MKQRPWIAPQURGC-RXMQYKEDSA-N 445.026 4.972 30 40 IJEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)cc1 101502784 YPGUQHRFLCYIHA-HOGKFDNTSA-N 446.890 4.925 30 40 IJEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccccc2F)/C1=C(\O)c1ccco1 102497186 UFWWXKSLLPAAMM-SELCWUDQSA-N 438.411 4.794 30 40 IJEB Cc1cc(C)cc(N=C2NC(=O)/C(=C/c3cc(C)n(NC(=O)c4ccccc4)c3C)S2)c1 409203150 VMQREJOSDCZLLB-HMAPJEAMSA-N 444.560 4.997 30 40 IJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccccc1Cl 409362256 SYMGHKIBERIDSZ-UHFFFAOYSA-N 449.894 4.615 30 40 IJEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(Br)cc3)NC2=O)cc1OC 1846755 CLWAROAWVNPEJN-GZTJUZNOSA-N 433.327 4.748 30 40 IJEB C#CCOc1ccc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2cccc(C)c2)cc1OC 13995348 RJGDGDDDFRFOAS-UZUQRXQVSA-N 447.560 4.673 30 40 IJEB CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1c(C)c(C#N)c2nc3ccccc3n2c1O 16249449 HAODWTMRARFJTN-WQRHYEAKSA-N 441.878 4.833 30 40 IJEB COc1cc(-c2c(C#N)c(N)nc3c2CCCCC3)ccc1OCc1ccc([N+](=O)[O-])cc1 20228647 PPIDRCRKGWRUSJ-UHFFFAOYSA-N 444.491 4.967 30 40 IJEB Clc1nc2sccn2c1/C=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1 23230706 XQTGCZUZXPNZNE-KOEQRZSOSA-N 435.984 4.790 30 40 IJEB C=CCNC(=O)c1c(NC(=O)c2cc(-c3ccc(C)c(F)c3)on2)sc2c1CCCC2 27989908 YCZNOSITCWTWDN-UHFFFAOYSA-N 439.512 4.898 30 40 IJEB CCc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 102677748 MUMWHGALAYFGQK-IDTYTIONSA-N 443.575 4.510 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C)cc2)cc1 102931726 HDDXGUBFYVPAFJ-YDJIHCHBSA-N 434.517 4.703 30 40 IJEB CCCN1CC=C2C(C)=C(N)C(C#N)(C#N)[C@H](c3ccc(OC(C)C)c(OCC)c3)[C@H]2C1 108520513 BZHILYJWICFEAY-XUZZJYLKSA-N 434.584 4.504 30 40 IJEB C=CCOc1c(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cccc1OC 408535842 XEFLHXPKPSUUPO-SFQUDFHCSA-N 428.491 4.574 30 40 IJEB COc1ccc(/N=C\c2cc(C)n(-c3ccc(I)cc3)c2C)cn1 408780613 GHNSFUJLTXHCEO-NHDPSOOVSA-N 431.277 4.853 30 40 IJEB C/C(=N\NS(=O)(=O)c1ccc(C)cc1)c1cccc(NC(=O)c2cccc(Cl)c2)c1 668606 KRZXKEUVDYZALT-PCLIKHOPSA-N 441.940 4.603 30 40 IJEB CCOc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)ccc1OCC#N 2175437 RTGLEGQWEWTROQ-VLYZUMCXSA-N 437.521 4.620 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(C)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 13567178 FYYXFKFEDFJADM-CLOONOSVSA-N 439.515 4.983 30 40 IJEB CCCOc1cccc(/C=N/Nc2nnc(C)c(N/N=C/c3cccc(OCCC)c3)n2)c1 27579477 PERULHOHBHYVKA-ZZZAPRPPSA-N 447.543 4.650 30 40 IJEB COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1C 100633445 PWKHTSWLPRUZPA-IJCFDHGGSA-N 431.945 4.556 30 40 IJEB CC(C)(C)c1cc(/C=N/c2c(C#N)[nH]c(=O)n(-c3ccccc3)c2=N)cc(C(C)(C)C)c1O 100946903 UFRXGKQGXSDMTP-ZYHFOOKZSA-N 443.551 4.568 30 40 IJEB COc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N\c2cc(C)ccc2C)N(C)C1=O 103713640 WZHOZDHZZNPKHM-YQMDHOPXSA-N 431.945 4.556 30 40 IJEB O=[N+]([O-])C(/N=N\c1ccc(Br)cc1)=N\Nc1ccc(Br)cc1 104111203 NEOHZFREYMNAPQ-MAFYCXDASA-N 427.056 4.955 30 40 IJEB CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2C)SC1=Nc1cccc(C(=O)O)c1 408959580 BIXYDKMKTYWKEF-AQAUNXFGSA-N 435.549 4.917 30 40 IJEB O=[N+]([O-])c1ccc(COc2c(Br)cc(/C=N/O)cc2Br)cc1 409047914 QAFMGWFVIOASIM-REZTVBANSA-N 430.052 4.507 30 40 IJEB CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 1057483 MSPDTUAHYIXVPH-FSSWDIPSSA-N 426.476 4.737 30 40 IJEB O=C(C1=C(O)C(=O)N(c2ccc(O)c(C(=O)O)c2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 8694879 HOQPKLGHFSBHQC-FQEVSTJZSA-N 449.846 4.527 30 40 IJEB CC1(C)CC(=O)C(C(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C(F)(F)F)=C(N)C1 9433791 SMHGJHMYCSKBGP-UHFFFAOYSA-N 442.787 4.535 30 40 IJEB O=C1N/C(=N\c2ccc(C(=O)O)cc2)S/C1=C\c1ccccc1OCc1ccccc1 15931974 YHIQZDOYKWGIMN-STZFKDTASA-N 430.485 4.855 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@@H]2c2ccc(Cl)cc2Cl)cc1 27023696 GRHWPZYEXDDUMA-MRXNPFEDSA-N 446.315 4.936 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)(C)C)cc1 35276815 KLNWMPRKDUHUND-JOCHJYFZSA-N 437.536 4.608 30 40 IJEB O=C1ON=C(c2ccccc2F)/C1=C/Nc1ccc(Br)cc1Br 101662110 NGJXIVPJGSTGTN-FLIBITNWSA-N 440.066 4.608 30 40 IJEB CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccc(C)c(C)c3)NCC)C2=O)cc1 102845443 ZKFHFBYZQZKNAQ-OAQYLSRUSA-N 439.581 4.755 30 40 IJEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(Cl)cc1Cl 409366999 ZNQZMWAJEMGZPV-UHFFFAOYSA-N 427.291 4.699 30 40 IJEB O=C(COc1ccc(/C=N\c2ccc3c(c2)OCO3)cc1Cl)Nc1ccccc1F 409375275 IEPSCRYBBXDNFF-GATIEOLUSA-N 426.831 4.976 30 40 IJEB COc1ccc(NC(=S)N2CCS[C@@H]2c2ccc(C#CC(C)(C)O)cc2)cc1Cl 1441168 ZARWCSOWOYLBHI-HXUWFJFHSA-N 447.025 4.915 30 40 IJEB C=CCn1c(SCC(=O)c2cc(C)n(C)c2C)nc2scc(-c3ccco3)c2c1=O 2620582 DETNVVRCTFMWCI-UHFFFAOYSA-N 439.562 4.834 30 40 IJEB CCCC[C@H]1S/C(=N/N=C/c2ccccc2OC)N(Cc2ccc(OC)cc2)C1=O 5025688 FZEDQJYJIWCREK-ARGSHCIWSA-N 425.554 4.728 30 40 IJEB CCOc1ccc(/C=N/Nc2cc(C)nc(-c3ccc(Br)cc3)n2)c(O)c1 6600691 KTGRQMOTYVMWLC-WSDLNYQXSA-N 427.302 4.765 30 40 IJEB COc1ccc(C(=O)/C=C/c2cccc(OC(=O)c3cc(OC)c(OC)c(OC)c3)c2)cc1 9033958 UNGBGWHQZCUPIC-MDWZMJQESA-N 448.471 4.836 30 40 IJEB biogenic CCOc1ccc(C(=O)NC(=S)Nc2sc(C)c(C)c2C#N)cc1Br 17101985 IRQMPSDMJVWZJB-UHFFFAOYSA-N 438.372 4.525 30 40 IJEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc(OC)c1OC 18197526 FEQZJJXXGIXURZ-QFIPXVFZSA-N 437.492 4.642 30 40 IJEB CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 19228309 CWHOIMYCJBRIGY-DEOSSOPVSA-N 445.515 4.763 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2cccc(C)n2)C1 19236194 NBEDSNMSKJTAMX-NDEPHWFRSA-N 440.591 4.579 30 40 IJEB O=[N+]([O-])c1cc(/C=N\NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)ccc1Cl 31669899 POFWHKKSVHDWFL-FXBPXSCXSA-N 443.095 4.521 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1Cl 102527192 KRTZTSBBFUMAHJ-LFVOPCPISA-N 434.319 4.760 30 40 IJEB CCc1ccccc1NC(=O)COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1OC 408576501 UZCWGYJFHAEHJX-UHFFFAOYSA-N 441.483 4.738 30 40 IJEB COc1cc(N2CCCC2)c(OC)cc1/C=N\c1ccccc1I 409086786 HAXDISXICOBIQU-BKUYFWCQSA-N 436.293 4.659 30 40 IJEB CCCCCCCNC(=O)c1c(N)n(Cc2ccccc2OC)c2nc3ccccc3nc12 2393873 PPISABNLBKRTLU-UHFFFAOYSA-N 445.567 4.924 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccc(OC)cc1 2446377 OMZVMLGUDNLOAK-UHFFFAOYSA-N 444.944 4.533 30 40 IJEB N#Cc1ccc(N/N=C2/C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 12377010 BPVJIQZJAUXMPR-BYNJWEBRSA-N 448.511 4.901 30 40 IJEB CC1(C)Cc2c(sc3nc(N/N=C/c4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 12650558 SZWMQLHQTUSPOC-AFUMVMLFSA-N 430.533 4.745 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccnc2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 100648419 MUERKKKJXRTXSK-UZUQRXQVSA-N 442.544 4.538 30 40 IJEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(C)ccc3C)cc2)cc1 408678342 FXAZYWJVMQAIPW-UHFFFAOYSA-N 436.533 4.921 30 40 IJEB C=C(C)Cn1c(SCC(=O)OCC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 2095988 HWJFPQUGZPRVHI-UHFFFAOYSA-N 438.593 4.900 30 40 IJEB biogenic COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 8905418 RFCFMPNTAWMZSC-FQEVSTJZSA-N 434.517 4.860 30 40 IJEB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)[C@@H](C#N)c2nc3ccccc3n2C)c1 9510178 LFMNCEQVOFKQEA-OAQYLSRUSA-N 447.498 4.925 30 40 IJEB Cc1ccc(C(=O)N[C@H](C(=O)N2/C(=N/Cc3ccccc3)SCC2(C)C)C(C)C)cc1 12529608 JFJLXSCYPLELRT-TYGLDRHGSA-N 437.609 4.660 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(C)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 13567177 FYYXFKFEDFJADM-KBMIEXCESA-N 439.515 4.983 30 40 IJEB CCOc1cc(Br)cc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)c1O 15015936 ORKBJZKPNYDWNG-KEBDBYFISA-N 433.331 4.665 30 40 IJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1cccc(F)c1 21722716 CFVHJMSAAQLLTI-SANMLTNESA-N 445.494 4.715 30 40 IJEB COc1ccc(-c2n[nH]c(S[C@@H](C)C(=O)/C=C3/N(C)c4ccccc4C3(C)C)n2)cc1 22132786 MBQWTVFBJYOPTJ-HBBMIWKISA-N 434.565 4.842 30 40 IJEB COC(=O)c1sc(NC(=O)c2cccc3c(Br)cccc23)c(C#N)c1C 27831032 NCQOAHPXMBLQMA-UHFFFAOYSA-N 429.295 4.883 30 40 IJEB COC(=O)c1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1 408764281 LYIJFSPANVAMRC-YBEGLDIGSA-N 445.338 4.744 30 40 IJEB N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccc(Cl)cc1F 662257 VLTZUQTVNOSGHR-UHFFFAOYSA-N 441.871 4.872 30 40 IJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(F)c1 2347570 BYTIXKJYTBUBPS-UHFFFAOYSA-N 432.908 4.566 30 40 IJEB CCCCCCCCCCCC(=O)N[C@H](C(=O)OCC)[C@H](O)c1cccc([N+](=O)[O-])c1 8687051 VMCKKOOTXRMOCD-FCHUYYIVSA-N 436.549 4.597 30 40 IJEB COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccs2)C3=O)cc(OC)c1OC 9304198 PKMDXAYAQJDAEM-PDGQHHTCSA-N 438.457 4.609 30 40 IJEB N#C[C@@H](c1nc2ccccc2s1)c1cnn(Cc2ccc(Cl)cc2)c(=O)c1Cl 13607384 XYCAYWXXLHQBPR-CQSZACIVSA-N 427.316 4.864 30 40 IJEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccc(Cl)c1)n1nc(C(F)(F)F)nc1N2 17099209 VLEIFQAVCMRHKY-DIFFPNOSSA-N 434.805 4.959 30 40 IJEB O=c1[nH]c2ccccc2c2c1[C@H](c1ccc(O)cc1)N/C(=N\c1nc3ccccc3s1)N2 19629657 AFISFFMWVBDVKY-FQEVSTJZSA-N 439.500 4.636 30 40 IJEB COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(NC(=O)c3ccccc3)cc1)=C2 62001351 NFFDGVCDJCRHFO-UHFFFAOYSA-N 442.515 4.668 30 40 IJEB biogenic CCN1/C(=C2/S/C(=N\c3ncn[nH]3)N(C3CCCCC3)C2=O)Sc2ccccc21 100202036 HWTNYVDBBAHUCP-HBUGJHHGSA-N 426.571 4.502 30 40 IJEB COc1cc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccc2)ccc1O 102569485 MTZCFYLGVZCCCQ-JBCNATCCSA-N 435.863 4.681 30 40 IJEB Cc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)cc1 408869000 QQNFLUYASWHSIZ-BHGWPJFGSA-N 430.291 4.900 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)ccc1OCc1ccccc1Cl 409363117 TVRGNKPZVDETBD-UHFFFAOYSA-N 440.286 4.870 30 40 IJEB CCOc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531385234 TYVJTPYLJZVYJR-AFUMVMLFSA-N 448.866 4.906 30 40 IJEB Cc1nc(SCC(=O)N[C@H](c2ccc3c(c2)OCCCO3)C(C)C)c(C#N)c(C)c1C 8728024 GHOPJKULZCXZPJ-QHCPKHFHSA-N 439.581 4.645 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)c(OC)c1 8899112 VJHZQXSHMBOOTF-JOCHJYFZSA-N 433.435 4.626 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)cc1 9176167 NGHHLYBJDJGEGK-QFIPXVFZSA-N 430.435 4.568 30 40 IJEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1 9359398 UCHNAABKYBOVBS-BEFAXECRSA-N 432.303 4.751 30 40 IJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1ccc(C)cc1 19864167 XZGVCPKOXDLMTB-XMMPIXPASA-N 434.580 4.922 30 40 IJEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)CSc3ccc(Cl)cc3)c2C#N)C1 95946953 LFODIRNORFMLKG-GFCCVEGCSA-N 434.970 4.672 30 40 IJEB CC1(C)[C@@H]2CC[C@]1(C)[C@H](OC(=O)C[N+](C)(C)CC(=O)O[C@@H]1C[C@@H]3CC[C@]1(C)C3(C)C)C2 103615267 BCSKVRAVCGLWAX-SVDGAETKSA-N 434.641 4.579 30 40 IJEB biogenic C=CCOc1cccc(/C=C(\Sc2n[nH]c(-c3cc(Cl)ccc3OC)n2)C(=O)O)c1 408633330 XTBGAFNIZZTEQZ-WQRHYEAKSA-N 443.912 4.916 30 40 IJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(C(C)C)c(OCC)cc2C)S1 409085074 WMHQEIPYTJDRJL-UYRXBGFRSA-N 445.581 4.865 30 40 IJEB C=CCOc1ccc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)cc1 409316521 YSIXKOKYGPDTDY-UHFFFAOYSA-N 440.341 4.949 30 40 IJEB Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1c[nH]c2ccccc12 2349035 NWXFUIHRLJMBFA-WKULSOCRSA-N 445.486 4.783 30 40 IJEB COc1ccc(S(=O)(=O)Nc2ccccc2Sc2nc(C)cc(C)c2C#N)cc1 8782065 MLFNUSQGAFXSTI-UHFFFAOYSA-N 425.535 4.531 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2F)CCN(Cc2ccncc2)C1 19015937 JAMMPJDYNOJKIY-MHZLTWQESA-N 429.539 4.625 30 40 IJEB C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(OCc2ccccc2)cc1 26842143 REQXTFWAGSPHQT-HSZRJFAPSA-N 448.544 4.645 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 36858956 IDHSEHCGQWWSHZ-UHFFFAOYSA-N 443.916 4.732 30 40 IJEB CCCCCCCOc1ccc(C(=O)N(Cc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 97953112 CQXPPWQHEFOTLV-HSZRJFAPSA-N 443.609 4.865 30 40 IJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 102526084 QWLJMEJVNWTCKM-YDJIHCHBSA-N 427.928 4.706 30 40 IJEB C#CCOc1ccc(/C=C2\SC(=O)N(Cc3c(F)cccc3Cl)C2=O)cc1OC 106736940 OGGLRGMURRBQDE-ODLFYWEKSA-N 431.872 4.736 30 40 IJEB O=C1[C@@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 226694929 DAWWPKDRASIYIK-RQVGZIEDSA-N 443.934 4.874 30 40 IJEB Fc1ccc(-c2cc(C(F)(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)cc1 252497331 QDYGOTQFLWEZIQ-ZNLRHDTNSA-N 432.303 4.506 30 40 IJEB COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1OCc1cccc2ccccc12 408893064 FDVNVPFVHDKHPU-YZSQISJMSA-N 446.528 4.740 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Br)c(Cl)c2)o1 409403726 AXDKEHQQXLTDPG-GNTOHDJUSA-N 445.700 4.504 30 40 IJEB Cc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(=O)[C@@H](CC(=O)Nc1cccc(Cl)c1C)C2 1740818264 RNHRJZQSAOXIPE-DLBZAZTESA-N 436.939 4.822 30 40 IJEB CCCCCCCNC(=O)c1c(N)n(-c2ccc(OC)cc2)c2nc3ccccc3nc12 2264048 OTHQQKRYQPVJRX-UHFFFAOYSA-N 431.540 4.865 30 40 IJEB Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)c1 2385661 LBNVDAXSWXPGLY-RWPZCVJISA-N 434.503 4.918 30 40 IJEB Cc1ccc(NC(=O)/C=N/OCC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 3285069 AAIPFKMXDZMFLC-JQAMDZJQSA-N 447.335 4.612 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9019775 DWIRDYQOZJDEMO-FYYLOGMGSA-N 449.547 4.750 30 40 IJEB CCOc1cc([C@@H]2[C@@H](C(C)=O)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)ccc1OC(C)C 9272117 WRTXAVTVAMEFBR-TWJOJJKGSA-N 441.531 4.863 30 40 IJEB C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(NC(=O)C2CCCCC2)cc1 17098704 FVMGNICMGDDUNM-IWIPYMOSSA-N 433.961 4.561 30 40 IJEB C=CCn1c(SCC[S@@](=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 32931562 WTDSBZSWWZKRIP-HOLBHBGLSA-N 444.647 4.669 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 102438528 UTDNJHHTRUEHIJ-MOBKVPTQSA-N 448.906 4.756 30 40 IJEB C=CCN1C(=O)/C(=C\c2ccc(OC)c(OCc3ccc([N+](=O)[O-])cc3)c2)SC1=S 113834999 QUJFDCLBMQUUSH-XDHOZWIPSA-N 442.518 4.570 30 40 IJEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])S/C1=N\c1c(C)cccc1C 408905712 CTPONESUOQVGGV-AUEHGNIOSA-N 441.509 4.853 30 40 IJEB Cc1ccc(Nc2nnc(SCC(=O)N(CCC#N)c3ccc(F)cc3)s2)cc1 2639746 RJSOTQSOLUPHIE-UHFFFAOYSA-N 427.530 4.768 30 40 IJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)cc2OC)cc1 9484083 NELPFJXVZVTUII-VOIUYBSRSA-N 446.503 4.967 30 40 IJEB CC(=O)N[C@@H]1C(=O)N2C(=C(C(=O)c3ccccc3)[C@@H]1c1ccccc1)Sc1ccccc12 13126384 XWUUMCVGQNXEJZ-GMAHTHKFSA-N 440.524 4.522 30 40 IJEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3cccc([N+](=O)[O-])c3)C(=O)C(=O)N2Cc2ccco2)cc1 102401870 IPOKILIXETWYSI-HOGKFDNTSA-N 446.459 4.933 30 40 IJEB N#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(Br)cc3)C2=O)cc1 106724941 NDEJBMPSUNYEEP-BOPFTXTBSA-N 429.295 4.588 30 40 IJEB Cc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(C)n1-c1ccc(C(N)=O)cc1 409071535 GVXCGBQBUHUGFN-KBKYJPHKSA-N 445.401 4.566 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1C 409308140 WIRGQIGLWYTXDJ-UHFFFAOYSA-N 435.325 4.703 30 40 IJEB Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 892067 FQOMEXSPMWKUPF-UHFFFAOYSA-N 426.542 4.769 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccccc3)nc(=O)c1[C@@H]2c1cccnc1 959769 VVFZYRADGDRKPK-LJQANCHMSA-N 444.560 4.658 30 40 IJEB O=[N+]([O-])c1cc(/C=N/c2ccccc2I)ccc1Br 1435684 BDVGQMRNNMCOLO-LZYBPNLTSA-N 431.027 4.713 30 40 IJEB COc1ccc2c(c1)c(=O)oc1c(C)c(OCC(=O)N(CCC#N)c3ccccc3)ccc12 1805014 RIXWLQRTELXCNW-UHFFFAOYSA-N 442.471 4.589 30 40 IJEB CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1 6078503 YVSSHNZWDVJYQT-GKVSMKOHSA-N 444.579 4.780 30 40 IJEB COc1cc(OCc2ccccc2)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(OC)c1OC 8497853 CACSZGZCRHGOLP-PKNBQFBNSA-N 448.471 4.916 30 40 IJEB COc1cccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8740759 XARDQSGJHSTVMP-QFIPXVFZSA-N 448.475 4.562 30 40 IJEB COc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC(=O)c2ccc(F)cc2)c1 8921894 KGXCFUARFNLXLX-UUILKARUSA-N 436.435 4.967 30 40 IJEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc(F)cc2Cl)cc1OC 9253460 FLALJDIHLAENEX-SFHVURJKSA-N 433.907 4.874 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9380483 QRXLZOSLWHJUEV-NRFANRHFSA-N 432.407 4.825 30 40 IJEB Cc1cc(SCC(=O)Nc2ccc(C#N)c(Cl)c2)n2c(nc3ccccc32)c1C#N 9631497 DAYOGVINZYLBTG-UHFFFAOYSA-N 431.908 4.923 30 40 IJEB C=CCn1c(COc2ccc(F)cc2)nnc1SCc1nc(-c2ccc(C)cc2)no1 9799827 ZMNHRHUNKJBXKQ-UHFFFAOYSA-N 437.500 4.833 30 40 IJEB COc1ccc2c(c1)c(C(=O)OCC(=O)Nc1ccc(C#N)c(Cl)c1)c(C)n2C1CC1 12539637 HYENPNOZWXLLTB-UHFFFAOYSA-N 437.883 4.614 30 40 IJEB N#CCCn1cc(C(=O)CSc2n[nH]c(/C=C/c3ccc(F)cc3)n2)c2ccccc21 14897926 HYMAQJZVTLGUNA-DHZHZOJOSA-N 431.496 4.958 30 40 IJEB COc1ccc(CN2C(=O)/C(=C/c3ccc(O[C@H](C)C#N)cc3)c3ccccc3C2=O)cc1 58407189 YJCVPTWEFWJHEF-BFTFCADCSA-N 438.483 4.709 30 40 IJEB CCOC(=O)Cc1ccc(-n2c(C)cc(/C=N/Nc3nc4ccccc4n3C)c2C)cc1 408651115 GNKZSOPDGFGZDI-WGOQTCKBSA-N 429.524 4.532 30 40 IJEB Cc1ccc(/N=C/c2cc(Br)cc(Br)c2OCC(=O)O)cc1 409211069 MKLDWLQNSIYYIS-UFWORHAWSA-N 427.092 4.734 30 40 IJEB Cc1noc(C)c1CSc1ccccc1C(=O)O[C@H](C)C(=O)Nc1ccccc1C#N 8712828 DRDYSNSBTMYZGP-MRXNPFEDSA-N 435.505 4.639 30 40 IJEB COc1cc(/C=C2\Oc3cc(OC(=O)C4CCCCC4)ccc3C2=O)cc(OC)c1OC 9158386 PEEAVSJETFBCNY-JAIQZWGSSA-N 438.476 4.814 30 40 IJEB COc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 9270277 WDLPFJZYVZONPL-QGZVFWFLSA-N 426.519 4.613 30 40 IJEB CC1=C(C(=O)c2ccccc2)[C@@H](c2ccc(N3CCC(c4ccccc4)=N3)cc2)NC(=O)N1 12549774 PKGTYGCMZLVVTE-RUZDIDTESA-N 436.515 4.812 30 40 IJEB CCCC(CCC)=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(OC)cc1 12601205 YASIXNQVJFFHRY-UHFFFAOYSA-N 434.518 4.772 30 40 IJEB Cc1c(C#N)c(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)n(C2CCCC2)c1C 14073245 ZSOASDANCVXICF-FQEVSTJZSA-N 440.613 4.773 30 40 IJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc(OC)c1OC 19312380 SEEPZVVDXUDPJC-UHFFFAOYSA-N 439.552 4.686 30 40 IJEB COc1ccccc1CN/N=C/c1ccc(-c2ccc(Br)cc2[N+](=O)[O-])o1 20761838 MZCMZWPBWDAZME-WSDLNYQXSA-N 430.258 4.750 30 40 IJEB COc1ccc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)cc1OC 32984258 YGRITOJAFUWSDV-UHFFFAOYSA-N 449.528 4.970 30 40 IJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N/c1nc2ccccc2s1 100628286 HGONMDRPFMBTBY-UFGLDMCJSA-N 440.525 4.582 30 40 IJEB C=CCN(Cc1ccc(C(=O)N[C@H](C)c2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 260561506 HXYAAEJICFGWSS-OAQYLSRUSA-N 448.588 4.863 30 40 IJEB COc1ccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(/N=N\c4ccccc4)cc3)C2=O)cc1 408534129 LKIYHQGHSQEFRR-BKOKDNAXSA-N 441.447 4.712 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2cc(C)cc(C)c2)SC1=S 408573158 IOINIAZNQUQSDI-MOSHPQCFSA-N 438.574 4.708 30 40 IJEB O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1ccccc1I 408719613 ZNDHRXBCVDXNKW-NTEUORMPSA-N 440.693 4.836 30 40 IJEB CCOc1c(Cl)cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409172253 FJRIDVVHXHFAFV-VCHYOVAHSA-N 428.897 4.855 30 40 IJEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Br)cc3)c2C#N)C1 827132 CWCQMQMWKKMDHX-JTQLQIEISA-N 434.384 4.634 30 40 IJEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)cc1 2452978 OTYASDCXLLAXTF-TYGLDRHGSA-N 431.517 4.860 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1OC 9089537 LOUDKUNXXCZXAG-QFIPXVFZSA-N 433.435 4.626 30 40 IJEB COc1ccc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)cc1OCc1ccccc1 9425359 YBCQWQARXGKZKN-XMMPIXPASA-N 428.488 4.785 30 40 IJEB COc1ccc2[nH]c3c(=O)n(/N=C/[C@H]4CC=C(CCC=C(C)C)C[C@H]4C)c(=O)[nH]c3c2c1 12659562 ZTMKRAFIEVYSGH-GMQOBWHFSA-N 434.540 4.733 30 40 IJEB CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)c(Br)c2)cc1 17017049 JODFVTNPUPIRSZ-RGVLZGJSSA-N 433.331 4.660 30 40 IJEB COc1ccc(C(=O)/C=C/c2ccccc2OCc2ccccn2)cc1CSCC(=O)O 22504151 MQHVMSUMUACWGI-PKNBQFBNSA-N 449.528 4.883 30 40 IJEB CCOc1cc(C#N)ccc1OCC(=O)Nc1cc(C2CCCC2)nn1-c1ccccc1 32858288 WXOQGKDICXTEKF-UHFFFAOYSA-N 430.508 4.818 30 40 IJEB CN1/C(=C\C(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)C(C)(C)c2ccccc21 32945539 QKJJJJLUPNBVSN-IXDZKQDKSA-N 427.447 4.725 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C(C)(C)C)cc1 35276821 KLNWMPRKDUHUND-QFIPXVFZSA-N 437.536 4.608 30 40 IJEB Cc1ccc(Cn2nc(C)c(C(=O)Nc3nc(C)c(SCC#N)s3)c2Cl)cc1 48310922 SDHOJJRBALGVDT-UHFFFAOYSA-N 431.974 4.835 30 40 IJEB CCOC(=O)COc1c(/C=N\c2cccc(Cl)c2)cc(Br)cc1OC 100219050 CPQBCOAVFGTSEX-FBHDLOMBSA-N 426.694 4.804 30 40 IJEB C=CCN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 224882664 MLJBGOQAYJASQO-UHFFFAOYSA-N 430.751 4.801 30 40 IJEB C/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C(=O)N1C 408929794 OFDJCRAWSHIBDZ-GWVBHJPQSA-N 435.318 4.699 30 40 IJEB COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1ccccc1F 409057161 JAVCYFWLNFTWBB-AFUMVMLFSA-N 434.496 4.843 30 40 IJEB Cc1c(/C=N/Nc2ncccc2[N+](=O)[O-])c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 409068222 HZCBJCIOCGGBLE-ZMOGYAJESA-N 430.424 4.655 30 40 IJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccc(C)cc1 409358035 JUEXUVNAEINWTB-UHFFFAOYSA-N 449.894 4.534 30 40 IJEB Cc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)o1 604406337 MKPYKACNVRQWAS-SOFYTKRASA-N 440.407 4.752 30 40 IJEB biogenic COc1cc(/C=C2\Oc3cc(OCC(=O)c4ccccc4)ccc3C2=O)cc(OC)c1OC 2153079 NULAYLJSIBHCGF-JJFYIABZSA-N 446.455 4.590 30 40 IJEB biogenic Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccco2)cc1 8775553 GWOPOSWMHUUUJM-QHCPKHFHSA-N 426.472 4.890 30 40 IJEB CCOC(=O)CS/C(=N/c1ccccc1)Nc1ccccc1SCC(=O)OCC 8863577 CKZQQDUVOJBILF-UHFFFAOYSA-N 432.567 4.738 30 40 IJEB N#Cc1c(-c2ccccc2)nc(S/C=C2/NC3(CCCC3)Cc3ccccc32)[nH]c1=O 100176455 ZVPRWMGXAJYDDS-LTGZKZEYSA-N 426.545 4.858 30 40 IJEB O=S(=O)(Nc1nccs1)c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 100508640 MHKFCMOEBOSBMX-AWQFTUOYSA-N 428.322 4.707 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2F)no1 102369120 YBYYMAIRTFNKED-JBCNATCCSA-N 436.439 4.536 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 104100169 FIFSSNMCRMDLGB-ZHHPLPSFSA-N 442.471 4.568 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]12 408620521 JUKXWVBKWHJXQC-YRSZXAOTSA-N 448.305 4.743 30 40 IJEB C/N=C1/S/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C(=O)N1C 408929212 IIWOGQOBDNKHLG-GWVBHJPQSA-N 435.318 4.699 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccccc1 9307469 CZBSQORUKMCQDI-UHFFFAOYSA-N 443.370 4.933 30 40 IJEB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)nnc2-c2ccncc2)cc1 10730706 JLIKKWQASWMWJS-KRWDZBQOSA-N 440.532 4.629 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2ncnc3ccccc23)n(Cc2cccs2)c1C 14128705 FDFYHVXFBRLWCP-UHFFFAOYSA-N 433.562 4.760 30 40 IJEB CCN(CC)CCC[C@H](C)n1c(C)cc(/C(O)=N/S(=O)(=O)c2ccc(C)cc2)c1C 23424654 WUOPDFOVJKWJPZ-SFHVURJKSA-N 433.618 4.790 30 40 IJEB C=CCn1c(COc2ccc(Br)cc2)nnc1SCC(=O)c1ccccc1 32604035 LGTBJWZOOVFBQJ-UHFFFAOYSA-N 444.354 4.781 30 40 IJEB COc1ccccc1NC(=O)C[C@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O 100295364 KAEHYEGDAYMTGL-JOWZZTKRSA-N 431.517 4.860 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 102525169 HJKONSBHYDJXIJ-LFVOPCPISA-N 434.319 4.760 30 40 IJEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1cc(Br)c(O)c(Br)c1 408979107 LJJFARFVQUULSD-UHFFFAOYSA-N 445.114 5.100 30 40 IJEB COc1cc(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1OC 409280273 IXDLLRZNIXHFPJ-UHFFFAOYSA-N 425.916 4.997 30 40 IJEB C=CCOc1ccc([C@@H]2Oc3nc(SC)nnc3-c3ccccc3N2C(=O)CC)cc1 2104361 GJBNNKSVWLEKFN-QFIPXVFZSA-N 434.521 4.660 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9020072 INWLFFZJWCWQCB-QHCPKHFHSA-N 442.471 4.724 30 40 IJEB COc1ccc(COc2ccc3c(c2)O/C(=C\c2cc(OC)c(OC)c(OC)c2)C3=O)cc1 11865053 VQCVSJOPIZUMOC-JJFYIABZSA-N 448.471 4.916 30 40 IJEB biogenic CC(=O)Nc1ccc([C@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1 13571362 ILCDCZXGTJBDDB-UZUQRXQVSA-N 429.476 4.605 30 40 IJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 14091503 JRWBWAVYSJWGON-UHFFFAOYSA-N 432.471 4.805 30 40 IJEB CN1/C(=C\C(=O)COC(=O)c2ccccc2C(=O)c2ccccc2)C(C)(C)c2ccccc21 18097034 UVQWHGLMOPXEKY-UQQQWYQISA-N 439.511 4.955 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2cccnc2)cc1 19153151 DJQPFDHULWCXHU-XMMPIXPASA-N 437.499 4.692 30 40 IJEB CSc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1 26456647 QFUJXTXKXMSJCR-PSLXWICFSA-N 433.577 4.965 30 40 IJEB N#Cc1c2c(nc3ccccc13)CCn1ccc(OC(=O)c3ccc(Br)o3)c1-2 35615835 LJQFBFNJEHYBLL-UHFFFAOYSA-N 434.249 4.706 30 40 IJEB C=CCOc1ccccc1C(=O)Nc1ccc(N(C)C(=O)c2ccccc2OCC=C)nc1 95440769 ZJIHVDBAZQTADR-UHFFFAOYSA-N 443.503 4.740 30 40 IJEB C[C@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccccc1 408885016 WLQYEFKSWUUTAQ-NEWVDRQSSA-N 449.576 4.733 30 40 IJEB Cc1ccc(/N=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)cc1 409209745 IGHSRXULILKVKZ-UFWORHAWSA-N 427.092 4.734 30 40 IJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)cc1 2354730 RPQMKCJUTYKZHG-UHFFFAOYSA-N 428.945 4.736 30 40 IJEB CCCCCCCN1C(=O)/C(=C/c2c(NCC)nc3c(C)cccn3c2=O)SC1=S 3640203 OKLABCJPPIOKCX-VKAVYKQESA-N 444.626 4.606 30 40 IJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1OC 12311857 YEDHWMAWRKKQDO-MFKUBSTISA-N 443.463 4.911 30 40 IJEB CCOC(=O)c1ccc[n+](/C(C(=O)c2ccc(C)cc2)=C(/S)Nc2ccccc2F)c1 12565999 MZIUXDQWDKYUMN-UHFFFAOYSA-O 437.516 4.649 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)nnc1-c1ccccc1OC 12602105 MISXHGDMBRNGFM-DFEOGRTESA-N 428.602 4.561 30 40 IJEB Cc1ccc2nc3c(cc2c1)CN(Cc1ccc2c(c1)OCO2)/C(=N\C[C@H]1CCCO1)S3 13511091 BAVXGMCXYFSJIY-RMBMZXQHSA-N 447.560 4.915 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@H](C)Oc1ccccc1 13850628 SACSPWUQEPWFCG-KRWDZBQOSA-N 438.553 4.734 30 40 IJEB C=CCOc1c(Cl)cc(/C=C2\N=C(c3ccc(Cl)c([N+](=O)[O-])c3)OC2=O)cc1OC 13924114 JZCRLMLZRVHYAK-NVNXTCNLSA-N 449.246 4.820 30 40 IJEB C=C(C)CN1C(=O)/C(=C\c2csc(N(C(C)=O)c3ccccc3F)n2)SC1=S 32873864 KTQIYRHFBFFVIE-LZYBPNLTSA-N 433.555 4.744 30 40 IJEB CCOc1cc(/C=N/[C@@H]2CCS(=O)(=O)C2)ccc1OCc1ccc(Cl)c(Cl)c1 35655293 SRXFSYVSKXWKTR-BRUSPLQXSA-N 442.364 4.577 30 40 IJEB CC(C)(C)N(CC(=O)Nc1ccc(F)cc1)CC(=O)c1cn(CCC#N)c2ccccc12 84169958 UFKKCKHRRLJDJN-UHFFFAOYSA-N 434.515 4.616 30 40 IJEB CN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N/c1ccc(Cl)c(C(F)(F)F)c1 100262210 LVIZQIQQGJMMIR-OCDBCJEZSA-N 441.862 4.949 30 40 IJEB COc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(C)c(C)c3)C(=O)c3ccccc32)cc1 100822336 QKJYNEKMXWUKDX-VYIQYICTSA-N 446.528 4.682 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2cccc(Cl)c2)no1 102505558 GVQABCUZZFYYQO-SELCWUDQSA-N 429.259 4.916 30 40 IJEB N#C[C@@H](C(=O)Nc1ccc(F)cc1)C(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1 103483221 IJFBJOHNRULJBU-GOSISDBHSA-N 448.841 4.886 30 40 IJEB C#CCOc1c(Br)cc(CNc2ccc([N+](=O)[O-])cc2)cc1Br 408604826 FIROYBBALYMASV-UHFFFAOYSA-N 440.091 4.744 30 40 IJEB COC(=O)c1ccccc1-c1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)o1 409406461 QSHYTEVBNSLNKF-UHFFFAOYSA-N 449.466 4.992 30 40 IJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(O)c(Cl)c1 1531161877 DJAYXTNJBLVLRK-YVNNLAQVSA-N 434.721 4.698 30 40 IJEB CCc1c(C)sc(NC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)c1C#N 1026688 APZLJWNQTINMNG-UHFFFAOYSA-N 436.381 4.548 30 40 IJEB COc1ccc(/C=C2\S/C(=N/c3ccc(Br)cc3)N(C)C2=O)c(OC)c1 2167991 ZVOIDVANGPUXAT-PZDISWOBSA-N 433.327 4.700 30 40 IJEB Cc1occc1-c1nnc(SCC(=O)N(CCC#N)c2ccccc2)n1-c1ccccc1 9283861 HSIAEAWSBIZTCS-UHFFFAOYSA-N 443.532 4.875 30 40 IJEB CCCN(CCC)Cc1c(O)ccc2c1O/C(=C\c1cc(OC)c(OC)cc1OC)C2=O 13656355 HASGYEPKNZDRBL-QRVIBDJDSA-N 441.524 4.656 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(OC)c2)cc1 16734416 MQCJBTINQFDLQY-HSZRJFAPSA-N 445.471 4.632 30 40 IJEB C=CCn1c(COc2cccc(C)c2)nnc1S[C@@H](C)C(=O)Nc1ccc2c(c1)CCC2 16792012 UBOZXEOVPXRTCU-SFHVURJKSA-N 448.592 4.960 30 40 IJEB O=C1CCCC2=C1[C@H](c1cccc(O)c1)c1c(O)nc(SCc3ccccc3)nc1N2 17189622 DNUDYJKPTSAIOM-IBGZPJMESA-N 431.517 4.745 30 40 IJEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(C)(C)C)cc1 20149961 ZEMZUKHDNLYQPG-QHCPKHFHSA-N 446.547 4.870 30 40 IJEB N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCc1nc2ccccc2[nH]c1=O 40227659 CLPAUVGBASGYED-UHFFFAOYSA-N 428.395 4.761 30 40 IJEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1 409082900 RIIYNQGBIYNFCB-STZFKDTASA-N 444.443 4.917 30 40 IJEB CCOc1cc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O 1531275184 CFPNITJANPLTGZ-ZXCVBSDHSA-N 444.329 4.659 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1ccc(Br)cc1 997570 FHZNTCOVWNPZTJ-UHFFFAOYSA-N 443.370 4.933 30 40 IJEB NC1=C(C(F)(F)F)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)O1 1073613 XSSRILYYGUCXKA-KSSFIOAISA-N 430.382 4.842 30 40 IJEB COc1cc2c(cc1/C=C1\S/C(=N/c3cccc(C(F)(F)F)c3)N(C)C1=O)OCO2 8396247 PNUXZIPIYUDPNI-WMLQATFVSA-N 436.411 4.677 30 40 IJEB O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)S/C(=N/c2ccc(O)cc2)N1c1ccc(O)cc1 13590095 BSBXDLADQZFYST-GSSCTWANSA-N 433.445 4.815 30 40 IJEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20131026 JJVRKEHLUFERFZ-OAQYLSRUSA-N 426.944 4.603 30 40 IJEB COc1cc(/C=C2/S/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)ccc1O 27229129 KKMFOHQVRHVAKE-VIZOYTHASA-N 428.819 4.965 30 40 IJEB O=C1CCCC2=C1[C@@H](c1ccco1)N(S(=O)(=O)c1cccs1)c1ccccc1N2 30823050 BGKUPRVMNIPEPS-OAQYLSRUSA-N 426.519 4.710 30 40 IJEB CCOC(=O)c1cccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccccc32)c1 32984122 IBBXNQVTAAUNTI-UHFFFAOYSA-N 433.485 4.513 30 40 IJEB O=C(/C(=C(\S)Nc1ccccc1F)[n+]1ccccc1)c1ccccc1Br 36275053 OOWMHBUJVYASAB-UHFFFAOYSA-O 430.322 4.927 30 40 IJEB C[C@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)OCC(=O)NCCC#N)c2C1 69841982 IOARUMSNYWUBRI-OBKVJGTNSA-N 439.515 4.544 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3cccc(C)c3)cc2)CCN(C(=O)[C@H]2C[C@H]2C)CC1 72345237 CWNPBVJHRNVIFP-BWKNWUBXSA-N 430.592 4.772 30 40 IJEB C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(C)c3)c2)cc1 224140962 YVCGMBSKBCFJQM-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3Cl)cc2)SC1=S 408576567 PWQPYBANFKBSHQ-PDGQHHTCSA-N 444.965 4.745 30 40 IJEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC 1531382795 MJBGXQWVLSYMGX-WPWMEQJKSA-N 425.488 4.691 30 40 IJEB N#Cc1cccc(NC(=O)CSc2nc3cc(Cl)ccc3c(=O)n2-c2ccccc2)c1 3442641 IQIMOVBGLOYGCL-UHFFFAOYSA-N 446.919 4.642 30 40 IJEB CCOc1cc(/C=N/Nc2nc3ccccc3[nH]2)ccc1OCc1ccc([N+](=O)[O-])cc1 4113111 VVPIDPIALFCRRH-ZVHZXABRSA-N 431.452 4.895 30 40 IJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(C)C)cc2)c(OC)c1 6190882 IUKKHBHZUAILCP-BVZFJXPGSA-N 444.535 4.834 30 40 IJEB COc1cccc(/C=C2\Oc3c(ccc4c3CN(Cc3cccs3)CO4)C2=O)c1OC 8991493 XOZKXHAGKWSRFU-NHDPSOOVSA-N 435.501 4.734 30 40 IJEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 9587636 DTORMUJPZPDSPD-UHFFFAOYSA-N 449.536 4.796 30 40 IJEB CCOC(=O)c1sc(NC(=O)c2ccc(OCC)c(Br)c2)c(C#N)c1C 9659826 LUTRBOWXMITECT-UHFFFAOYSA-N 437.315 4.518 30 40 IJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)N1CCCc2ccccc21 9699426 XIEIMUGEWKCXEV-UHFFFAOYSA-N 448.592 4.731 30 40 IJEB COC(=O)c1ccc(COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2OC)o1 9780816 ABKBHWHCAKQHKX-NSKAYECMSA-N 449.385 4.514 30 40 IJEB CC/N=c1\scc(-c2ccc(Br)cc2)n1/N=C/c1ccc2c(c1)OCO2 12660997 OIUZSOLAWVLXFL-JOJRYIPASA-N 430.327 4.511 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2cccnc2)CC1 19700465 HMMOKICTOFHVFK-UHFFFAOYSA-N 425.576 4.876 30 40 IJEB O/N=C1\C[C@@H]2N[C@@H](c3ccccc3OCCOCCOc3ccccc32)[C@H]1c1ccccc1 36556685 VKKWQGOIAYICRL-XTZAUBIASA-N 444.531 4.864 30 40 IJEB CCOc1cc(/C=N/OCc2ccccc2C#N)ccc1OCc1ccc([N+](=O)[O-])cc1 408593321 PGXDWOOVCKGAEO-CVKSISIWSA-N 431.448 4.995 30 40 IJEB COc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OCC(C)C 409057839 LLVGGQQUFRMLEG-JPZWABPQSA-N 440.521 4.662 30 40 IJEB N#CCCN(C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)c1ccccc1 3525587 BHWPFGVZVABYTP-UHFFFAOYSA-N 439.544 4.973 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)SC1=S 13574920 YTDHDOJJHDFMJA-UNOMPAQXSA-N 442.518 4.570 30 40 IJEB C=CCNC(=O)c1ccccc1NC(=O)COc1ccc(C(C)C)cc1Br 13683901 OIVYMEDAXSQJJF-UHFFFAOYSA-N 431.330 4.506 30 40 IJEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)S/C(=N\c2ccccc2)N1Cc1ccco1 15228903 MFOLYMFHYVBCPJ-PFMNSIPKSA-N 445.544 4.920 30 40 IJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)n1ncnc1N2 18200279 OCYUKORSYZZUAQ-KPZWWZAWSA-N 432.427 4.654 30 40 IJEB COc1ccc(CN/N=C/c2cc(Cl)ccc2OCc2ccccc2C#N)cc1OC 20196335 FQNBEHUBWFHWJL-RWPZCVJISA-N 435.911 4.932 30 40 IJEB COc1ccc(CN/N=C/c2cc(Cl)ccc2OCc2cccc(C#N)c2)cc1OC 20196337 CKXBLYVTCIBVGN-RWPZCVJISA-N 435.911 4.932 30 40 IJEB Cc1ccc(C)c(NC(=O)[C@H](OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1 23075098 BBOLKSLDLPKFGS-XMMPIXPASA-N 441.487 4.692 30 40 IJEB CC1=C[C@@H](CNC(=O)c2ccc(C#N)cc2)[C@H](C(C)C)C[C@H]1CC(=O)Nc1ccccn1 30882118 IUKFSWFSARXIDE-VABKMULXSA-N 430.552 4.566 30 40 IJEB biogenic,in-vitro N#Cc1ccccc1Oc1ccc(NC(=O)c2cnn(Cc3ccccc3Cl)c2)cn1 36396458 RJALFXCZPBPLGY-UHFFFAOYSA-N 429.867 4.896 30 40 IJEB CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2Cl)S/C1=N/c1nc2ccccc2s1 100628281 CYOGQCVCUXHESY-CLXZYQIKSA-N 444.969 4.930 30 40 IJEB CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+](C)(C)CC(=O)O[C@@H]1C[C@@H]3CC[C@]1(C)C3(C)C)C2 100744738 BCSKVRAVCGLWAX-PSDUZJMOSA-N 434.641 4.579 30 40 IJEB biogenic O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1ccc(Br)cc1 408753794 QIRFHXXBVSJOML-VGOFMYFVSA-N 438.690 4.902 30 40 IJEB COC(=O)c1cccc(/N=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)c1C 408965894 JOZHSZBSDYIYKL-VULFUBBASA-N 433.460 4.818 30 40 IJEB N#Cc1c2c(c(N3CCN(c4ccc(Cl)cc4)CC3)n3c1nc1ccccc13)CCC2 715604 CDXTXZMLCFQGPW-UHFFFAOYSA-N 427.939 4.828 30 40 IJEB CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 726480 JJHQCTFMIXBSSG-JOCHJYFZSA-N 427.541 4.650 30 40 IJEB Cc1ccc(/C=N/n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)cc1 2374259 UUMKLMFOBWWLPA-RWPZCVJISA-N 434.503 4.918 30 40 IJEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2cccs2)c2nc3ccccc3nc12 2399377 XVFFQQQTOXWNAW-CVKSISIWSA-N 434.569 4.811 30 40 IJEB N#Cc1c(N[C@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 3027524 PMYBWSVKMBIJIT-SFHVURJKSA-N 442.799 4.966 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9270444 GLCAZYVWBYZTPT-JOCHJYFZSA-N 437.536 4.608 30 40 IJEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccco2)nc2ccccc21 9464752 BQRGLPFLSANUFN-UHFFFAOYSA-N 433.537 4.718 30 40 IJEB C=CCn1c(SCC(=O)N2CCCC[C@H]2C)nc2scc(-c3ccccc3)c2c1=O 9715792 ZCTAYVCVEKIWPY-MRXNPFEDSA-N 439.606 4.804 30 40 IJEB C=C(Br)Cn1c([C@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21 12062177 HCPOICGGWJZHFX-INIZCTEOSA-N 428.305 4.600 30 40 IJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@H]3c3ccco3)c2c1 15920426 UCCSSJQNHDMYMI-HSZRJFAPSA-N 442.471 4.591 30 40 IJEB C=CCn1c(SCc2ccc(F)cc2)nnc(Nc2ccc(OC)c(Cl)c2)c1=O 28536802 MUDLKKYLUPKLSH-UHFFFAOYSA-N 432.908 4.661 30 40 IJEB Cc1ccc(C(=O)C2=CN(c3cccc(C#N)c3)c3cc(F)ccc3S2(=O)=O)c(C)c1 32984425 DXHXZRZIZNQVEY-UHFFFAOYSA-N 432.476 4.964 30 40 IJEB C=CCOc1c(Cl)cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc1Br 59104882 IFRVPOZOMKKPME-DZIIMNARSA-N 429.767 4.979 30 40 IJEB C=CCc1cc(/C=N/NC(=S)NCC)cc(OCC)c1OCc1ccc(Cl)cc1 108014991 MEFUNVSZNGCLNK-AFUMVMLFSA-N 431.989 4.864 30 40 IJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(OC)c3O)S2)cc1 408755934 SLNFKEOYHLWFDJ-SXGWCWSVSA-N 433.327 4.617 30 40 IJEB C=CCOc1ccc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)cc1OC 408811673 KOEKNRAVZCISEL-UHFFFAOYSA-N 431.921 4.685 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 1464122 LBYJCKMTMXFJCU-DEOSSOPVSA-N 442.515 4.992 30 40 IJEB O=C1/C(=N/c2cccc(Cl)c2)c2ccccc2N1CN1CCN(c2ccccc2)CC1 8816246 WZUMMPSFQUZBGL-SOYKGTTHSA-N 430.939 4.587 30 40 IJEB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccs1 8818471 YEWZGTQHGILUGF-JFLMPSFJSA-N 444.564 4.731 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1cccnc1Cl 13693627 YICMZVDSNLDXME-UHFFFAOYSA-N 443.956 4.733 30 40 IJEB C=CCNC(=O)[C@@H](C)Sc1nc2sc(C)c(CC)c2c(=O)n1-c1cc(C)ccc1C 16936791 SMMYNWGCIWKODP-MRXNPFEDSA-N 441.622 4.718 30 40 IJEB Cc1ccc(Nc2oc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)nc2C#N)cc1 26688492 GKKDYADDLUUEFO-WQRHYEAKSA-N 432.530 5.000 30 40 IJEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)S2)cc1C 59223956 SLKQAKABZOMOLH-IDUWFGFVSA-N 431.311 4.686 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccccc2)cc1OC 104093240 IDVCDEYAMYUPJG-AYWGPLOBSA-N 429.472 4.639 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)c1 223978697 DDPUFNKCSGBZMX-UHFFFAOYSA-N 442.924 4.958 30 40 IJEB COc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1cccc(C)c1 409350995 VGLDWQIZHNCGOA-UHFFFAOYSA-N 449.894 4.534 30 40 IJEB N#Cc1c(NC(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 721268 RBZUKYMXDCUOKN-UHFFFAOYSA-N 448.392 4.556 30 40 IJEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccccc1 6074062 USJFJCYRBXKELW-XPWALMASSA-N 442.353 4.848 30 40 IJEB CCc1ccccc1N1C(=O)C[C@@H](c2cc(OC)c(OC)cc2OC)C2=C1CCCC2=O 13567909 XYCMJLKGRIUPIC-SFHVURJKSA-N 435.520 4.802 30 40 IJEB O=[N+]([O-])c1cc(Cl)cc(/C=N/c2cc(C(F)(F)F)ccc2N2CCOCC2)c1O 16384587 HAEKIXXPLWXOLE-AUEPDCJTSA-N 429.782 4.560 30 40 IJEB Cc1ccc(C)c(NC(=O)[C@H](c2ccccc2)N2CCN(Cc3ccc(C#N)cc3)CC2)c1 22780738 MWXJQCJCEKNVFE-MHZLTWQESA-N 438.575 4.673 30 40 IJEB N=C1S/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)[C@@H]1c1nccs1 33371114 NAPUICAFTBXRCV-NQDHANQRSA-N 435.530 4.578 30 40 IJEB O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1 102799738 QDBQLIJELKVABC-NHFXJNLRSA-N 434.835 4.875 30 40 IJEB N#Cc1c(NC(=O)CN2C(=O)C(=O)c3ccccc32)oc(-c2ccccc2)c1-c1ccccc1 108207542 RGYZAOFCKFXMGC-UHFFFAOYSA-N 447.450 4.653 30 40 IJEB C=CCN(Cc1ccc(C(=O)NCc2ccccc2C)cc1)S(=O)(=O)c1ccc(C)cc1 224477796 ZNQCZMZSOLGEOS-UHFFFAOYSA-N 448.588 4.610 30 40 IJEB O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1ccc(Cl)cc1Cl 408533040 JEHQEBIPERDQQN-GFCCVEGCSA-N 444.196 4.614 30 40 IJEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1Cl 408571546 OXODFJNLODSVID-IBGZPJMESA-N 430.917 4.904 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(C)c1 409325716 ZYWRPAFZWIYGKF-UHFFFAOYSA-N 428.330 4.701 30 40 IJEB C=CCn1c(SCC(=O)N2CCCCC2)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 2226038 QJUJJRBTOCUMRN-UHFFFAOYSA-N 449.620 4.569 30 40 IJEB C=C(C)Cc1c(OCC(=O)NC(C)C)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8792536 ZCSUMIRBNVXGMX-UHFFFAOYSA-N 439.515 4.614 30 40 IJEB biogenic CC1=C(C(=O)Nc2ncccc2C)[C@@H](c2c(F)cccc2Cl)C2=C(CCCC2=O)N1 28640784 YEZWWNCFTQFZDQ-NRFANRHFSA-N 425.891 4.789 30 40 IJEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223562600 MVMDCQDBORNOFF-MHZLTWQESA-N 442.559 4.700 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccc(N(CC=C)S(=O)(=O)c3ccccc3)cc2)c1 224377172 FCCQMPQQLWQPJL-UHFFFAOYSA-N 448.544 4.885 30 40 IJEB CCOc1cc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)ccc1OC 408752457 IAFPVKOMKPIEQT-RQZCQDPDSA-N 433.873 4.547 30 40 IJEB COc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Cl 408798559 VXICKXKWODEACZ-XJJUFAKPSA-N 437.304 4.934 30 40 IJEB COCc1cc(C)nc(N/N=C/c2ccc(-c3ccc(C(=O)OC)c(Cl)c3)o2)c1C#N 408998638 RQNIDAAQMFOLDO-OPEKNORGSA-N 438.871 4.554 30 40 IJEB COc1ccc2[nH]c(CN3CCC[C@@H]3c3csc(Nc4cc(C#N)ccn4)n3)cc2c1 585295177 OLIMPXZJDSQDLR-OAQYLSRUSA-N 430.537 4.980 30 40 IJEB CCCc1nnc(S)n1/N=C/c1ccc(OCc2c(F)cccc2Cl)c(OC)c1 1915870 QMVZFUWVXJDNGF-FOKLQQMPSA-N 434.924 4.782 30 40 IJEB CC(C)Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccco1 9329085 BMDQPMDXKGVIIP-UHFFFAOYSA-N 441.582 4.737 30 40 IJEB C=CCOc1ccc(/C=C/C(=O)OCc2csc(CC(=O)Nc3ccccc3C)n2)cc1 10524250 ZJSPMCSZNOZLNE-JLHYYAGUSA-N 448.544 4.954 30 40 IJEB C=CC/N=c1\scc(-c2ccc(Br)s2)n1/N=C/c1ccc([N+](=O)[O-])cc1 12566845 FGKKHKNXRYMALI-UISDIUMDSA-N 449.355 4.918 30 40 IJEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccccc2OCC(=O)O)cc1 18195748 BRDJPZIYRSUXPW-XMMPIXPASA-N 443.503 4.517 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(C(F)(F)F)Nc3ncnn32)cc1 36611835 BEBLYFRFPYHQBG-INIZCTEOSA-N 434.805 4.654 30 40 IJEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)Cc2cccc3cccnc23)cc1OC 40034491 FNRADYKYPXDWNH-HSZRJFAPSA-N 446.547 4.559 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(OC)c5)[C@@H](C)C4)[C@H]3C[C@H]12 85867284 QJALQDMFCVLXKM-UVNKEFLNSA-N 438.612 4.520 30 40 IJEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N/Nc1ccc(Cl)cc1 100149777 GHYSABJZRMGCFJ-HAVVHWLPSA-N 440.872 4.562 30 40 IJEB C/C(=N/Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc2c(c1)Cc1ccccc1-2 101156496 GKMTVGYKIWXRGP-UUYOSTAYSA-N 433.380 4.819 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1C 102876056 FBJALLSSFPCMJB-MOBKVPTQSA-N 448.906 4.674 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1 102882212 AYLIWWLDKCRROO-NHFXJNLRSA-N 447.362 4.757 30 40 IJEB C=CCN(c1ccc(C(=O)N[C@@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 224376546 QRVLCKUTLDWKKU-RUZDIDTESA-N 446.572 4.875 30 40 IJEB CCCCCCCCNS(=O)(=O)c1ccc(N2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)cc1 408722234 RULJQDYGWLIDMJ-YKSBVNFPSA-N 448.629 4.641 30 40 IJEB C#CCOc1c(CC=C)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408776299 NIBYTDNPNVJRCX-FGSNJIQSSA-N 448.588 4.988 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc1Cl 408801256 UJUAGQUGIYQFOP-OQLLNIDSSA-N 431.275 4.533 30 40 IJEB C=CCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C1=O 409074032 JPZYCGKAIMBBEE-FYJGNVAPSA-N 431.517 4.811 30 40 IJEB C#CCOc1ccccc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531319459 WCJKEKONMSOIDX-LZCVXGSNSA-N 438.325 4.567 30 40 IJEB Cc1ccc(C(=O)C[N+]23CCC(CC2)[C@@H](C(O)(c2ccccc2)c2ccccc2)C3)cc1 1822762 IZYDWLVXOGGYNX-VTIINTLQSA-N 426.580 4.970 30 40 IJEB O=C(c1nn(-c2ccccc2)c(=O)c2ccccc12)N1CCCS/C1=N\c1ccccc1 2628348 FBHRZXGAYXDXRI-QPLCGJKRSA-N 440.528 4.653 30 40 IJEB Clc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1Cl 8427465 PRXIHXXVABLXJW-OEAKJJBVSA-N 434.375 4.605 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)c1cccn(Cc2ccc(Cl)cc2Cl)c1=O 9547011 UQJWEFLVQAPTHU-UHFFFAOYSA-N 432.694 4.981 30 40 IJEB N#Cc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)c(F)c1 9763423 GVWZGOPAARNVJU-UHFFFAOYSA-N 448.504 4.806 30 40 IJEB C=CCn1c(SCC(=O)N(CCC#N)c2ccc(F)cc2)nnc1C1CCCCC1 9984820 LSXBKACDDOUFBQ-UHFFFAOYSA-N 427.549 4.690 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccccc1C 12409159 QIUGAAFVYWQYPW-UHFFFAOYSA-N 438.549 4.693 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3cccc(Br)c3)o2)c([N+](=O)[O-])c1 13477809 BPKPCBPPJZGWPX-VXLYETTFSA-N 431.202 4.972 30 40 IJEB COc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1Br 16226573 GNWWXPSRZAUCBJ-REZTVBANSA-N 430.052 4.585 30 40 IJEB CCCCCCCCCCCC1=C(O)/C(=N\CCCCO)C=C(NCCCCO)C1=O 85340947 CMCVDWOCTJDDIF-VYIQYICTSA-N 436.637 4.762 30 40 IJEB biogenic,in-vitro Oc1c(Br)cc(/C=N\Nc2nc3ccccc3s2)c(O)c1Br 96600892 FJOXPIUAYXYVCO-FMQZQXMHSA-N 443.120 4.679 30 40 IJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(C)C)c(OC)c2)S1 408857337 NULMZADBJATROT-MTJSOVHGSA-N 426.538 4.939 30 40 IJEB COc1ccc(Cl)cc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409289515 NFPNVLRAZMQRDF-UHFFFAOYSA-N 434.721 4.827 30 40 IJEB CCc1ccc(NC(=O)COc2c(Br)cc(Br)cc2C#N)cc1 1656918528 HJWJBSOBBQFJRA-UHFFFAOYSA-N 438.119 4.663 30 40 IJEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)c1 8846240 QVPJNHWDVQYQKZ-XMMPIXPASA-N 438.483 4.807 30 40 IJEB N#CCCn1cc(C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c2ccccc21 8901362 SDANEBCDCOJLEM-UHFFFAOYSA-N 427.533 4.988 30 40 IJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1cccc(Br)c1 9010491 KFPOOBLYEBYBKQ-ZQBYOIRZSA-N 441.325 4.680 30 40 IJEB Cc1ccc(/N=C2/S/C(=C\c3cc4c(cc3Br)OCO4)C(=O)N2C)cc1 9305107 LLAIWTKRGGUJRS-PBOSUUDUSA-N 431.311 4.720 30 40 IJEB Cc1ccc(C)c(-n2c(=O)c3ccccc3n3c(SCc4ccc(C#N)cc4)nnc23)c1 9672422 KZHMHVXMLSITAI-UHFFFAOYSA-N 437.528 4.814 30 40 IJEB COc1ccc(-c2nnc(S[C@@H](C#N)Cc3ccc(C)cc3)n2C[C@H]2CCCO2)cc1 13016482 RTRGFLLDFZINMG-FGZHOGPDSA-N 434.565 4.668 30 40 IJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2CC)S/C1=N\c1ccc(C(C)=O)cc1 17085304 BONCMVSCQSMKKF-VHAJSEAWSA-N 435.549 4.598 30 40 IJEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3Br)c2C#N)C1 17098772 KYGWXINNMILNQE-JTQLQIEISA-N 434.384 4.634 30 40 IJEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCCc2cccs2)cc1 32829070 YBDIQGGNWOGLJI-OAQYLSRUSA-N 448.573 4.693 30 40 IJEB C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccccc1Cl 101231655 KYIHVQZQRJWKQA-HVESIFNPSA-N 432.701 4.710 30 40 IJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)sc1C 102860578 STGDWCHDFZZSSI-SELCWUDQSA-N 426.444 4.664 30 40 IJEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223433664 JLJCZLZDCXGLBY-RUZDIDTESA-N 448.950 4.791 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)S2)cc1 408777647 DXJGQWHHXOYDPB-UNOMPAQXSA-N 432.461 4.982 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1cc2ccccc2o1 409338816 BNYLRMHMMYFDOL-UHFFFAOYSA-N 449.492 4.825 30 40 IJEB CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@H]1c1cccc(OC)c1 1079977 VUWPUHKEZLWXHU-FPOVZHCZSA-N 433.426 4.946 30 40 IJEB C=CCc1c(OCC(=O)N[C@@H](C)CC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8792486 XPOOYEHQQLDCDA-INIZCTEOSA-N 439.515 4.614 30 40 IJEB biogenic COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccco2)c1 9461777 ODYFPLWTGGXOIO-HXUWFJFHSA-N 446.484 4.989 30 40 IJEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 19314570 RLXRHIKCZVKGSF-HSZRJFAPSA-N 437.536 4.895 30 40 IJEB CC(C)(C)C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12 35895306 MSPDTUAHYIXVPH-BHDDXSALSA-N 426.476 4.737 30 40 IJEB COc1cc(Br)c(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc1OC 36832180 CTMJRYVZPOFTLM-JXMROGBWSA-N 447.329 4.892 30 40 IJEB CN(C)c1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 102885717 GHVFAQGUFOJNHZ-MRJHHRETSA-N 436.895 4.621 30 40 IJEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)o1 409041793 JVQRZFNUMJBQAK-HCGXMYGOSA-N 429.248 4.577 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3Cl)c(OC)c2)C1=O 409140303 REOGPDRJOYJSJJ-LICLKQGHSA-N 433.291 4.660 30 40 IJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Br)cc3)[C@H]2c2ccccc2)no1 9462211 XVPYWTLIHSWIOJ-GOSISDBHSA-N 439.265 4.528 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)c(F)c2)c1 9478691 KOWURJQLTALMCQ-UHFFFAOYSA-N 428.460 4.598 30 40 IJEB N#Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 9662275 XSZADYQNIYBYAX-UHFFFAOYSA-N 445.422 4.630 30 40 IJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2CC=C)cc1 16741380 RDDXAZVKFIKJPX-HSZRJFAPSA-N 433.504 4.723 30 40 IJEB C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2ccccc2Cl)C1 19014220 GHDQONHFAZALIE-MHZLTWQESA-N 443.978 4.586 30 40 IJEB CCOc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1 20575629 CBRAOHKZAXVMBM-ZHZULCJRSA-N 440.546 4.633 30 40 IJEB O=[N+]([O-])c1ccc(N2CCCCCC2)c(/C=N/n2cnnc2SCc2ccccc2)c1 59489957 HEWHDZCIHUJOJU-BUVRLJJBSA-N 436.541 4.741 30 40 IJEB N#Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 101360593 OFRQBAXULZRXOQ-RGXZNCPUSA-N 428.491 4.982 30 40 IJEB CCc1ccc(-n2c(=S)[nH]c(O)c(/C=N/c3ccc(Br)cc3)c2=O)cc1 101579731 AIEJLFKUCHOZPM-SRZZPIQSSA-N 430.327 4.676 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC 408756461 ZNCHAAQYOXUZRW-UYRXBGFRSA-N 426.925 4.815 30 40 IJEB C#CCOc1ccc2ccccc2c1/C=C1\SC(=Nc2cccc([N+](=O)[O-])c2)NC1=O 408813006 DCDQUEBTUCWCRD-STZFKDTASA-N 429.457 4.652 30 40 IJEB COC(=O)C[C@H]1S/C(=N/c2ccccc2Cl)N(CCc2c[nH]c3ccccc23)C1=O 8771175 HAGBHSXJFYPWKB-FOFUNRBPSA-N 441.940 4.559 30 40 IJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccccc4)[C@@H]3c3ccco3)c2c1 15920425 UCCSSJQNHDMYMI-QHCPKHFHSA-N 442.471 4.591 30 40 IJEB COC(=O)c1ccc(CSc2nc(N3CCC(C)CC3)c3c(c2C#N)CCCC3)o1 20588461 SEOXDHAVSUPTHF-UHFFFAOYSA-N 425.554 4.740 30 40 IJEB N#Cc1ccc(NC(=O)[C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 68575389 UCBAEDRAWWUKQG-SECBINFHSA-N 430.173 4.532 30 40 IJEB biogenic C=C(C)c1ccccc1NC(=O)Cn1nc(-c2cccs2)c(-c2cc(C)no2)cc1=O 72337298 XLOUOCZZLQCHQW-UHFFFAOYSA-N 432.505 4.607 30 40 IJEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1 102170252 XOKLDNGSCYGAGY-HOGKFDNTSA-N 448.544 4.800 30 40 IJEB COCCN1C(=O)/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N\c1ccc(OC)cc1 408931562 NDZXZSXQCIFPER-JLZFKDTQSA-N 447.900 4.507 30 40 IJEB O=C(On1c(C(F)(F)F)nc2c(Cl)cc(Cl)cc2c1=O)c1ccc(Cl)cc1 1401961 YLMGEDVZZUNXOR-UHFFFAOYSA-N 437.588 4.645 30 40 IJEB Cc1ccc(S(=O)(=O)Nc2c(C#N)c3nc4ccccc4nc3n2-c2ccccc2)cc1 2377896 MOQZCKYENYJNOC-UHFFFAOYSA-N 439.500 4.555 30 40 IJEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)c1 9361234 SWBJMYBVRUHIAW-NRFANRHFSA-N 434.879 4.522 30 40 IJEB CCc1ccc(-c2nc(C(=O)N3CCN([C@H](C#N)c4ccc(F)cc4)CC3)cs2)cc1 12870694 BSSDIAPXZYYIDJ-JOCHJYFZSA-N 434.540 4.534 30 40 IJEB CCOc1cc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)c2ccccc2)ccc1O 15228411 UWBMENLSMBFTMK-QHCPKHFHSA-N 430.529 4.604 30 40 IJEB O=[N+]([O-])C(=N\Nc1ccc(Br)cc1)/N=N/c1ccc(Br)cc1 16927969 NEOHZFREYMNAPQ-KXTSXHOFSA-N 427.056 4.955 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)CC(C)(C)C)C1 19082617 SBZSSKWNDJNLPK-HHHXNRCGSA-N 433.596 4.638 30 40 IJEB Cc1ccc(Cc2cnc(NC(=O)CCc3c(C)nn(CCC#N)c3C)s2)cc1Cl 32760402 UVAOXTMFCGTMOP-UHFFFAOYSA-N 441.988 4.994 30 40 IJEB CCCCCCCCOc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1OC 100921326 FMNPJZJQSMFJQN-HEHNFIMWSA-N 432.586 4.737 30 40 IJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 102512731 WSOXTTRKSXBLPB-LFVOPCPISA-N 438.480 4.534 30 40 IJEB C=CCN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(NC(C)=O)cc1 224899401 TUCFJHKVAJTYQK-UHFFFAOYSA-N 432.851 4.699 30 40 IJEB CCOc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCC(F)(F)F 409041767 JPPOWLBBURUYLP-HGBQSQDTSA-N 430.242 4.740 30 40 IJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@@H]2c2ccc(Cl)cc2)s1 9120724 GRMWCDDKXIKUFV-INIZCTEOSA-N 446.315 4.936 30 40 IJEB CCCCN1C(=O)C[C@H](C(=O)NCC)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 9763278 MYFZSCAOIFSJNI-SKSQCXPCSA-N 435.899 4.617 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2ncnc3sccc23)n(Cc2ccccc2)c1C 9866588 BUBPQWRROHRGCN-UHFFFAOYSA-N 433.562 4.760 30 40 IJEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1ccc(F)cc1 12532531 ZTUQRAZTVPTLDN-WSDLNYQXSA-N 448.863 4.634 30 40 IJEB O=C1[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C/c1c(O)ccc2ccccc12 409144856 LMUCWJICXHBORI-KLMSHATBSA-N 444.490 4.772 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc3c(c2)OC(F)(F)O3)nnc1C1CCCCC1 3457355 WUFLXLLETFPYFY-UHFFFAOYSA-N 436.484 4.564 30 40 IJEB COc1ccc(NC2=C(C(C)=O)[C@@H](c3ccc(Cl)cc3)[C@H](C(C)=O)[C@](C)(O)C2)cc1 6074064 KZAFXHLVGZUMSI-TZRRMPRUSA-N 427.928 4.747 30 40 IJEB CCOC(=O)c1sc(N)c(C#N)c1COC(=O)c1sc2cc(F)ccc2c1Cl 11443895 WKWDKZRRGWFADT-UHFFFAOYSA-N 438.889 4.743 30 40 IJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccn1 19923297 IKKQXWCHOSJGBZ-DEOSSOPVSA-N 449.595 4.952 30 40 IJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(OCc3ccc(Cl)cc3Cl)c1)[C@H]1C=C[C@H]2C1 409146039 PXDWAAVWMBCFMI-VAKBJYOESA-N 441.314 4.713 30 40 IJEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)o1 409153135 CQSYLSCJAFDESS-RGVLZGJSSA-N 447.447 4.632 30 40 IJEB Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 8952607 FLCVPFHJPVPDPQ-QUKNFXNKSA-N 448.607 4.970 30 40 IJEB biogenic CC(=O)C1=C(C)Oc2ncn3nc(-c4cc5ccccc5cc4O)nc3c2[C@@H]1c1ccco1 9347876 JQGJUPKMTKKPPJ-OAQYLSRUSA-N 438.443 4.630 30 40 IJEB CCOc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1ccccc1 13038387 FRRCCAZTSLGYGQ-DHZHZOJOSA-N 445.471 4.728 30 40 IJEB O=C1CC(c2ccco2)CC(=O)C1=C1N(Cc2ccccc2)CCN1Cc1ccccc1 20800769 GUABBTWBIFVURA-UHFFFAOYSA-N 426.516 4.525 30 40 IJEB Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C#N)o3)C(=O)NC2=S)cc1Cl 409246358 BNAKPMCEDNCBDC-WOJGMQOQSA-N 447.903 4.611 30 40 IJEB C=CCn1c(SCC(=O)N2C[C@H](C)C[C@@H](C)C2)nc2scc(-c3ccco3)c2c1=O 3449848 QROFGMJWLAKMMJ-HUUCEWRRSA-N 443.594 4.501 30 40 IJEB C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 8382948 HPHDNJQDIWRKLI-MRXNPFEDSA-N 427.957 4.902 30 40 IJEB C=C(C)Cc1c(O[C@@H](C)C(=O)OC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8764635 FHVZFWSXEQUBRJ-HNNXBMFYSA-N 426.472 4.651 30 40 IJEB biogenic Cc1nn(Cc2ccccc2)c(Cl)c1/C=N/n1c(S)nnc1-c1cccc(Cl)c1 9464238 IIEKDIUCCMGUMT-FOKLQQMPSA-N 443.363 4.976 30 40 IJEB CCc1cc(SCC(=O)[C@H](C#N)c2nc(C)cs2)n2c(nc3ccccc32)c1C#N 9671843 FECUDXPXWBXJSH-INIZCTEOSA-N 431.546 4.655 30 40 IJEB N#C[C@@H](c1nc2ccccc2s1)[C@H](c1ccc(-c2ccccc2)o1)N1NC(=O)CC1=N 11612381 NLJPWWYBZDMHAT-IVZQSRNASA-N 427.489 4.619 30 40 IJEB CCCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N\c1cc(C)ccc1C 12601046 UQIHYWQWIXIXDI-MONKAWABSA-N 437.565 4.876 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nnc1-c1ccccc1OC 14085137 SXHIJNJZQMIQTG-HZPDHXFCSA-N 440.544 4.637 30 40 IJEB CCOC(=O)/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)N1CCc2ccccc2C1 15906172 SVQMHPFUICWRCX-NLRVBDNBSA-N 425.838 4.706 30 40 IJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccc(OCC)c(C)c3)=C(O)C(=O)N2CC=C)cc1 16741381 RDDXAZVKFIKJPX-QHCPKHFHSA-N 433.504 4.723 30 40 IJEB CCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1 44858854 ILGBQPVHCYCHGG-QHCPKHFHSA-N 446.482 4.695 30 40 IJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Cl 408779821 LLVRSSSYUDNYEF-CXUHLZMHSA-N 445.302 4.841 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1Cl 409309663 KPAVKBDKJCRQTN-UHFFFAOYSA-N 449.692 4.555 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC)cc1 409326528 LOHGTNQIFODOFD-UHFFFAOYSA-N 428.330 4.783 30 40 IJEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1cccnc1)c1ccc(F)cc1 1414758 QSYZNKKRKUJYJO-HSZRJFAPSA-N 441.462 4.523 30 40 IJEB CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1OCC 2109596 ATUFXAKMQCSLES-JJIBRWJFSA-N 426.538 4.730 30 40 IJEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)o1 9123970 ASYVWZHNIDIDPJ-WAIKUNEKSA-N 429.472 4.690 30 40 IJEB O=C(/C=C/c1ccccc1)Oc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 9443585 QMDPZZOPWMEPGZ-RKSCBCEVSA-N 432.392 4.568 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccccc3)[nH]2)n(Cc2ccccc2)c1C 9614252 XOWLRSFWDHNALU-UHFFFAOYSA-N 442.548 4.541 30 40 IJEB COc1ccc(Cc2nnc(SCC(=O)c3ccc(C#N)cc3)n2-c2ccccc2)cc1 9668984 FECROGDJRIEHES-UHFFFAOYSA-N 440.528 4.713 30 40 IJEB C[C@@H](Sc1nccn1-c1ccc(Br)cc1)C(=O)Nc1ccc(C#N)cc1 12603040 RRLMAVYXSWVSNS-CYBMUJFWSA-N 427.327 4.626 30 40 IJEB C=CCn1c(CCN2CCCCC2)nnc1SCC(=O)Nc1c(C)cccc1C(C)C 32777022 YCFPWIYOEBMRHE-UHFFFAOYSA-N 441.645 4.655 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1nnnn1[C@@H]2c1ccc(OCc2ccc(Cl)cc2)cc1 40921428 NBEWAELMLXVAIR-OAQYLSRUSA-N 435.915 4.564 30 40 IJEB CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+](C)(C)CC(=O)O[C@H]1C[C@H]3CC[C@@]1(C)C3(C)C)C2 100744742 BCSKVRAVCGLWAX-MZNCFALZSA-N 434.641 4.579 30 40 IJEB CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\Nc1sc2c(c1C#N)CCCC2 100931100 MWNIZSOBRFMPNK-BOPFTXTBSA-N 441.354 4.980 30 40 IJEB Cc1ccc(OCc2nn(CC(=O)Nc3sc4c(c3C#N)CCCC4)c(=S)o2)cc1 409165510 YWFYQYGNKNVLMX-UHFFFAOYSA-N 440.550 4.544 30 40 IJEB CCCCCCCCCCCC(=O)N[C@@H](C(=O)OCC)[C@@H](O)c1cccc([N+](=O)[O-])c1 8687057 VMCKKOOTXRMOCD-YADHBBJMSA-N 436.549 4.597 30 40 IJEB N#CC1(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)CCCC1 9125873 XONKNVCCHWWXKX-UHFFFAOYSA-N 429.977 4.758 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccc(OC)cc1 9478826 PDMKHSUUKGPZCF-UHFFFAOYSA-N 428.945 4.832 30 40 IJEB CC(C)COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1 17095581 ONCLLGGEDCWCHP-AWEZNQCLSA-N 427.595 4.906 30 40 IJEB COc1ccc(C2=NN/C(=N\N=C(\S)Nc3ccc(C)cc3)c3ccccc3C2)cc1 40545062 ZETNKJRLXGJCLT-UHFFFAOYSA-N 429.549 4.613 30 40 IJEB C=CCOc1ccc(/C=C2\S/C(=N/c3cccc(C(=O)O)c3)N(C)C2=O)cc1Cl 100316518 GVTWYRYXDIZVLO-UIEPMZJASA-N 428.897 4.837 30 40 IJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102536338 RMMWGMZWMUHDJD-ZHHPLPSFSA-N 446.478 4.631 30 40 IJEB Cc1cccc(COc2ccc3ccccc3c2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c1 409407572 MSHVEIRUCJISPD-KZHJIPFUSA-N 436.511 4.868 30 40 IJEB CC[C@@H](OC(=O)c1cc(C)nc2ccccc12)C(=O)Nc1sc2c(c1C#N)CCCC2 2751073 HGPRNFBNAPJCJY-HXUWFJFHSA-N 433.533 4.929 30 40 IJEB C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 8382947 HPHDNJQDIWRKLI-INIZCTEOSA-N 427.957 4.902 30 40 IJEB COc1cc(/C=C/C(=O)N2CCc3sccc3[C@@H]2c2cccs2)ccc1OCC#N 8855550 PZDGCVUGPOSIBG-NKOINVLESA-N 436.558 4.908 30 40 IJEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)o1 9123891 ASYVWZHNIDIDPJ-MWTRTKDXSA-N 429.472 4.690 30 40 IJEB N#CCCN(Cc1ccco1)C(=O)CSc1ncnc2sc(-c3ccccc3)cc12 9950129 RROXWQGJCZJQIW-UHFFFAOYSA-N 434.546 4.986 30 40 IJEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CC=C)cc1OCC 12062915 FVEYWLYVTDHGAB-QHCPKHFHSA-N 431.488 4.796 30 40 IJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1c(C)cccc1CC 14133281 HNVYTZFISLTSFN-UHFFFAOYSA-N 436.581 4.953 30 40 IJEB Cc1ccc(CNc2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)cc1 32765206 REKFCGYKQSNLPW-JOCHJYFZSA-N 446.507 4.728 30 40 IJEB Cc1cc[n+](C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)c(C)c1 34859472 DBPJUKLLFBXBHQ-GFMRDNFCSA-N 440.867 4.577 30 40 IJEB CCCC[C@H](CC)CS(=O)(=O)OCCCCOS(=O)(=O)C[C@@H](CC)CCCC 104334376 DANLVDJYRWCZST-PMACEKPBSA-N 442.684 4.892 30 40 IJEB 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(-c2ccc(Cl)c(Cl)c2)o1 226662445 HNTJFVNJZYXPAF-ZPCUJIPKSA-N 427.287 4.640 30 40 IJEB Cc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(=O)[C@@H](CC(=O)Nc1cccc(Cl)c1C)C2 1740818265 RNHRJZQSAOXIPE-IAGOWNOFSA-N 436.939 4.822 30 40 IJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C)cc1 9019428 LVDOQUSTVBLLNK-QHCPKHFHSA-N 437.536 4.563 30 40 IJEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1Cl)c1cccs1 9272434 IZVBEKULCQVTLA-YVEFUNNKSA-N 438.332 4.812 30 40 IJEB C=CCc1cc(C(=O)Nc2nc(-c3ccc4c(c3)CCC(=O)N4)cs2)cc(OC)c1OC 11452731 VBFOIULAAWYFPG-UHFFFAOYSA-N 449.532 4.693 30 40 IJEB C=CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 18195327 OHISARFKYYWBTM-JOCHJYFZSA-N 441.531 4.931 30 40 IJEB C/C(=N\O[C@H](C)C(=O)Nc1ccc(Br)cc1)c1ccc(NC(=O)C2CC2)cc1 24757613 ZMOKZHAAOIFAJJ-AZRQGOPLSA-N 444.329 4.565 30 40 IJEB O=C(c1ccccc1)c1cc(I)ccc1/[N+]([O-])=C/c1ccccc1 96306117 AYFGZIZOBZQKBZ-HMAPJEAMSA-N 427.241 4.783 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)c([N+](=O)[O-])c1 105509507 VXLDQZLCTLWADI-DJKKODMXSA-N 431.748 4.771 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1O 408600000 QNTSCUPKNASEGF-UHFFFAOYSA-N 435.336 4.874 30 40 IJEB COC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=Nc4ccccc4)NC3=O)c2C)cc1 408742048 MQEHYOPHRZSUJR-KGENOOAVSA-N 431.517 4.772 30 40 IJEB Cc1c(N=C2S/C(=C\c3ccc(N4CCCCC4)cc3)C(=O)N2C)cccc1C(=O)O 408959804 GDBPDLDAYHWQLZ-AQAUNXFGSA-N 435.549 4.917 30 40 IJEB COC(=O)c1cccc(-c2ccc(/C=C3/SC(=Nc4ccc(OC)cc4)NC3=O)o2)c1C 408967414 VRUYSPMREULIGZ-FYJGNVAPSA-N 448.500 4.942 30 40 IJEB C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C1=O 409059261 VUBKVKXFBZXNDI-WOJGMQOQSA-N 446.297 4.837 30 40 IJEB Cc1cc(/C=N\n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1cccc([N+](=O)[O-])c1 409063030 FSNVMUPHGCZTIV-ROTLSHHCSA-N 447.520 4.535 30 40 IJEB Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1Cc1ccccc1Cl 409366471 SGFNZXNZFNSTIY-UHFFFAOYSA-N 442.906 4.949 30 40 IJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC 676370 JCSJSUCOJUJHQG-XMMPIXPASA-N 446.547 4.947 30 40 IJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(NC3CCCCC3)s2)c1 3286506 QPWDJLMPKOUZDW-UHFFFAOYSA-N 429.615 4.939 30 40 IJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(C)C)cc2)cc1OC 18198068 NOBGRLRSGGDKLE-KBMIEXCESA-N 444.535 4.834 30 40 IJEB COc1ccccc1NC(=S)N1CCCN(c2nc3c(C)c(C)ccc3cc2C#N)CC1 35291406 PFFPWGWMCHMRPO-UHFFFAOYSA-N 445.592 4.641 30 40 IJEB C=C(Br)CSc1nc2sc(C)c(CC)c2c(=O)n1C[C@H]1CCCO1 58391292 SMMYHQWTOGOEDR-GFCCVEGCSA-N 429.405 4.509 30 40 IJEB Cc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1/N=C/c1cc([N+](=O)[O-])ccc1O 100737384 CAQSDNUANLQLRR-SRZZPIQSSA-N 437.368 4.919 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)cc1 102712208 NPMJJBZMVNTQDO-MOBKVPTQSA-N 432.476 4.741 30 40 IJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(Cl)c3)ccc2O1 102771255 JBVYEZXSXVCQOM-CTVAMRBASA-N 449.890 4.878 30 40 IJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3cccs3)ccc2O1 102771528 JOPBGYFRAMTGQV-XTNNDJGYSA-N 445.540 4.736 30 40 IJEB Cc1ccc(N2C(=O)/C(=N\Nc3ccccc3Cl)C(=O)N(c3ccccc3)C2=S)cc1 104138280 CHRMKTKARWAPPM-QOMWVZHYSA-N 448.935 4.781 30 40 IJEB N#C[C@H](c1nc2ccccc2s1)[C@@H](c1ccc(-c2ccccc2)o1)N1NC(=O)CC1=N 137090316 NLJPWWYBZDMHAT-NYHFZMIOSA-N 427.489 4.619 30 40 IJEB C=CCN(Cc1ccc(C(=O)NC2CCCCCC2)cc1)S(=O)(=O)c1ccccc1 224471689 LKBUNEJIPCCEOG-UHFFFAOYSA-N 426.582 4.516 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccco2)cc1 1413525 RLUVGKLXXLGUCE-HSZRJFAPSA-N 442.471 4.591 30 40 IJEB N#Cc1c(NC(=O)CCCCC(=O)Nc2sc3c(c2C#N)CCC3)sc2c1CCC2 6073487 SLSUACDJUMARBD-UHFFFAOYSA-N 438.578 4.668 30 40 IJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 8857867 IQCCCFQHUWHCCL-DEOSSOPVSA-N 442.515 4.957 30 40 IJEB CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=N[C@@H]2c1ccccc1[N+](=O)[O-] 16790324 LZHCOFPHRMMRJY-HXUWFJFHSA-N 447.520 4.960 30 40 IJEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccccc4Cl)CC3)c2c1 44167575 CSTDUPUIDRRXHJ-UHFFFAOYSA-N 448.954 4.691 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)CC(C)(C)C)CC1 72345254 BJWOUYDQEBHQTE-UHFFFAOYSA-N 433.596 4.638 30 40 IJEB COc1ccc(-c2c(C#N)c(SCC(=O)Nc3ccc(F)cc3)nc3c2CCC3)cc1 663215 GQHKHPZWBGIOJZ-UHFFFAOYSA-N 433.508 4.987 30 40 IJEB O=C(Oc1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1)c1cccc([N+](=O)[O-])c1 2350063 MSDIIEGEZSQQRB-UHFFFAOYSA-N 448.818 4.756 30 40 IJEB CCCCCCCCCCCC(=O)N[C@H](C(=O)OCC)[C@@H](O)c1cccc([N+](=O)[O-])c1 8687055 VMCKKOOTXRMOCD-VXKWHMMOSA-N 436.549 4.597 30 40 IJEB CSc1nsc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)n1 12524802 XWVJZBAOSUESID-OAHLLOKOSA-N 443.937 4.696 30 40 IJEB N#Cc1c(N)nc(SCC(=O)Nc2cccc(Cl)c2)c(C#N)c1-c1cccs1 19852241 HITQAQZMXAHXBI-UHFFFAOYSA-N 425.926 4.520 30 40 IJEB N#C[C@](c1cccc(C(F)(F)F)c1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 20365905 JZERLPZFFVFARZ-KRWDZBQOSA-N 449.782 4.872 30 40 IJEB C=CCn1c(SCC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)nnc1C1CC1 21273877 KFNQKLLAMDQZQR-NRFANRHFSA-N 438.984 4.993 30 40 IJEB CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 21721918 PBXKFFGDDGDQLD-RUZDIDTESA-N 435.543 4.968 30 40 IJEB CCc1ccc2nc(N3CCCN(C(=S)Nc4ccc(OC)cc4)CC3)c(C#N)cc2c1 35311738 TXWPELMTYOESOQ-UHFFFAOYSA-N 445.592 4.587 30 40 IJEB COc1ccc(O[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C#N)cc2)cc1 48324945 WZXWQCHQXCWHIV-UIOOFZCWSA-N 437.499 4.622 30 40 IJEB COc1ccc(CN2C(=O)/C(=C/c3ccc(O[C@@H](C)C#N)cc3)c3ccccc3C2=O)cc1 58407188 YJCVPTWEFWJHEF-BIKZULFDSA-N 438.483 4.709 30 40 IJEB COc1ccc(OC)c(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 59514424 UDOFPSLSVBBJGQ-PCLIKHOPSA-N 441.495 4.822 30 40 IJEB CCc1cc2c(cc1N1CCN(C3CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 73389289 ZRQHFJCEWQABGC-UHFFFAOYSA-N 438.575 4.757 30 40 IJEB CN1C(=O)[C@H](CC(=O)Nc2ccccc2Cl)S/C1=N/c1nc2ccccc2s1 100628266 ARHCBQGPHBJMET-AZCDHQAESA-N 430.942 4.540 30 40 IJEB C=CCN(c1ccc(C(=O)N[C@H](C)c2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 260561578 KLHPMIOQPVLSOD-HXUWFJFHSA-N 434.561 4.867 30 40 IJEB COc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccccc1C#N 409029434 AXTJGWXRADRBCU-LGUSAWBASA-N 449.326 4.860 30 40 IJEB CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccc(Cl)cc1Cl 9699391 PQZZNMWZOXCFCK-UHFFFAOYSA-N 432.336 4.874 30 40 IJEB CCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3cccc(OC)c3)S2)cc1 12042385 WQEDSOUONVOOSN-ALAMRGAJSA-N 439.581 4.819 30 40 IJEB NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCc1ccc(Cl)cc1Cl 13734165 XGQQYTVZPIZBOM-UHFFFAOYSA-N 430.360 4.872 30 40 IJEB COCC/N=c1\scc(-c2ccc(OC(F)F)cc2)n1/N=C1\CCc2ccccc21 16035660 PNOQWDOIUJZYSU-FLBYPPGWSA-N 429.492 4.564 30 40 IJEB CCOc1ccc([C@@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1 19640104 IBGBIGHQDNOMQT-ORAYPTAESA-N 444.413 4.704 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 104004718 OHZJRFPOAVXLMJ-IYGWJSLMSA-N 449.547 4.592 30 40 IJEB N#Cc1c(Cc2ccc(Br)cc2)nn(Cc2ccc(Br)cc2)c1N 225843483 USBGELSLHDWJSF-UHFFFAOYSA-N 446.146 4.501 30 40 IJEB O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@@H]1C=Nc1cc(Cl)cc(Cl)c1 408535744 OQDVNXCDMGISLA-CQSZACIVSA-N 444.196 4.614 30 40 IJEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCCN2CCOCc2ccccc2)n1 585294455 RQJWNUCKRHXCOI-DEOSSOPVSA-N 428.540 4.539 30 40 IJEB COc1cc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)ccc1O 702991 UXHKDWWZLOERGX-QFIPXVFZSA-N 445.427 4.519 30 40 IJEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC)c(OC)c3)C(=O)N2C)cc1 8438921 HMVSIQGQZMLRNC-QIEPSYMVSA-N 440.521 4.504 30 40 IJEB C(=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1)\c1ccccc1OCc1ccccc1 13894753 OGPCYRFCHBELDZ-ZXVVBBHZSA-N 442.567 4.702 30 40 IJEB CCOC(=O)C1=C(S[C@@H](C)C#N)NC(C)=C(C(=O)Nc2ccccc2)[C@H]1c1ccccc1 27489157 ZIEGQEVRVRUTBH-HRAATJIYSA-N 447.560 4.706 30 40 IJEB N#Cc1ccccc1COc1cccc(C(=O)N2CCC[C@@H]2C[C@@H](O)c2cccs2)c1 89814021 NELJGZPOFNLHOD-FYYLOGMGSA-N 432.545 4.927 30 40 IJEB CCCCCCCn1c(=O)c(C(=O)Nc2ccsc2C(=O)OC)c(O)c2ccccc21 100731438 ZPJJVQCYQUEKTR-UHFFFAOYSA-N 442.537 4.778 30 40 IJEB COc1ccc(/C(O)=C2\Oc3ccccc3\C2=N/C(=O)c2ccc(OC)c(OC)c2)cc1 102508935 KEDTVQLOSWJXEM-NNRWMFKNSA-N 431.444 4.661 30 40 IJEB CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@@]21C 256430372 HKDLNTKNLJPAIY-DEDGPGFPSA-N 433.592 4.972 30 40 IJEB in-vitro CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)o1 409299514 SUUWTWSTBLNKNC-UHFFFAOYSA-N 443.345 4.532 30 40 IJEB Cc1ccccc1NC(=O)C[C@@H]1S/C(=N\c2ccc(Cl)c(C(F)(F)F)c2)NC1=O 996874 PXDLYQGOYAFOED-HNNXBMFYSA-N 441.862 4.915 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1C 1469764 WQOZIWHDWKUWBB-DEOSSOPVSA-N 442.515 4.876 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1 8860018 RODRIHWGRMBEIV-DEOSSOPVSA-N 442.515 4.957 30 40 IJEB COc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1ccco1 9042009 XJEWCQIKYHTNSE-FQEVSTJZSA-N 442.475 4.560 30 40 IJEB Cc1ccc(/N=C2\C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)c(C)c1 100076995 WMTQEIHFGXCMFR-OHYPFYFLSA-N 438.575 4.546 30 40 IJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1cccc(Oc2ccccc2)c1 102798591 LWTXCJQENKKRSM-SBXHHDGASA-N 443.499 4.855 30 40 IJEB CCN/C(=N\c1cccc(C(F)(F)F)c1)S[C@@H]1CC(=O)N(c2ccc(F)cc2)C1=O 102845452 KWOXYPVZLYAACT-MRXNPFEDSA-N 439.434 4.507 30 40 IJEB C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc(SC)cc1 224994450 WJOLSLZGAWGRAQ-UHFFFAOYSA-N 425.959 4.620 30 40 IJEB CCCOc1ccc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc1OCC 408725521 JOXZUWLEMQDDIN-JFLMPSFJSA-N 428.488 4.756 30 40 IJEB COc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Cl)cc3)o2)cc1Cl 408775328 SFNPIBZBQVPKTF-SSDVNMTOSA-N 439.320 4.824 30 40 IJEB COc1cc(/C=N/NC(=S)Nc2ccccc2)c([N+](=O)[O-])cc1OCc1ccccc1 409212986 STUBSLAEGJBRHR-OEAKJJBVSA-N 436.493 4.503 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1cn(Cc2ccccc2Cl)c2ccccc12 409354559 HSMOUWHMANZRKE-UHFFFAOYSA-N 428.879 4.641 30 40 IJEB CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OC(C)C)c(OC)c2)c(C#N)c1C 959396 QZARHTJFLIUTHN-CSKARUKUSA-N 428.510 4.553 30 40 IJEB Cc1ccc(C(=O)N[C@H](Nc2sc3c(c2C#N)CCC3)C(Cl)(Cl)Cl)cc1 2672802 ZVUPPJMEJLMPFX-QGZVFWFLSA-N 428.772 4.955 30 40 IJEB Cc1ccc(N(CCC#N)C(=O)CSC2=N[C@H](C(C)C)C(=O)N2c2ccc(C)cc2)cc1 9442732 FNZYLEDKEKTLDH-HSZRJFAPSA-N 448.592 4.711 30 40 IJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccccc2)cc1 16776768 PKHRSYNWWUAXLK-MGPUTAFESA-N 440.425 4.721 30 40 IJEB CCn1c(SCC(=O)Nc2ccccc2C#N)nc2c(-c3ccccc3)csc2c1=O 16845176 AEEWUWUPGMZGOV-UHFFFAOYSA-N 446.557 4.747 30 40 IJEB CC/N=C1/S[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1C1CCCCC1 17084539 RJDQGDMFGQZOSN-QKDOTCOFSA-N 428.385 4.975 30 40 IJEB C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2ccc(OC)c(Cl)c2)c1=O 28537720 DXGOUDUUHMWLMK-UHFFFAOYSA-N 444.944 4.531 30 40 IJEB COc1ccc(Cc2n[nH]c(/N=C(\O)[C@@H](C)c3ccc(C[C@H]4CCCC4=O)cc3)n2)cc1 95474412 KSCVBQPYVVREBW-OXJNMPFZSA-N 432.524 4.708 30 40 IJEB CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)c(C)c2)S/C1=N/c1nc2ccccc2s1 101427669 MWXGZFFPHFMIFC-JJEKXKKKSA-N 438.578 4.893 30 40 IJEB C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)N[C@H](C)c2ccccc2)C1 102703726 QUJKLQMUQPLXGG-CTAFRAEOSA-N 427.552 4.597 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 104100163 FIFSSNMCRMDLGB-AYWGPLOBSA-N 442.471 4.568 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)[C@H]2CC=CCC2)CC1 257244291 IKSCKNTXYYNNSS-QHCPKHFHSA-N 443.591 4.558 30 40 IJEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1C 408575915 OTVGHPBBBVLRCM-UHFFFAOYSA-N 441.483 4.874 30 40 IJEB O=[N+]([O-])c1cccc(CO/N=C/c2cccn2-c2ccc(I)cc2)c1 408591118 IQKPJNPWCMGNFP-UDWIEESQSA-N 447.232 4.541 30 40 IJEB CN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccc(N(C)C)cc1 408962583 ZNFHPZRZLSPWHW-CMEWOCMCSA-N 445.592 4.843 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)o1 409326255 JAZQMLDZPBWTLW-CQSZACIVSA-N 443.345 4.748 30 40 IJEB N#Cc1ccc(/C=C2/SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)cc1 409372108 LHZKZWZSYBPHQP-VIZOYTHASA-N 449.344 4.803 30 40 IJEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@@H]1c1ccccc1 8694897 SUZNQNRXMHUOAS-WOOPDLCSSA-N 425.440 4.567 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(C)cc2)cc1 8817166 NRIGNJOAUNUTKN-HXUWFJFHSA-N 434.517 4.860 30 40 IJEB CCOC(=O)c1c(CSc2nc(C)cc(C)c2C#N)oc2ccc(O)c(CN(C)C)c12 8892464 XPJROSVEFDGAFS-UHFFFAOYSA-N 439.537 4.553 30 40 IJEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)o1 9123889 ASYVWZHNIDIDPJ-QMHKHESXSA-N 429.472 4.690 30 40 IJEB COc1ccc(C)cc1N/C=C1\C(=O)c2ccccc2N(Cc2ccc(C)cc2)S1(=O)=O 20132744 IUJOPPRPLXZFSH-BUVRLJJBSA-N 448.544 4.798 30 40 IJEB C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)c1ccc(F)c(F)c1 21121738 DZSIRFCKGIYBNZ-ZDUSSCGKSA-N 433.455 4.824 30 40 IJEB N#Cc1ccc(N2CCC(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)nc1 25281988 PODITFWCZLVMJV-UHFFFAOYSA-N 442.363 4.846 30 40 IJEB CC[C@]1(C)Cc2ccccc2-c2nc(N/N=C/c3ccc(Br)cc3)[nH]c(=O)c21 26895601 XVMRJFHBKPOALS-YGPNGPECSA-N 437.341 4.869 30 40 IJEB Cc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3cc(F)ccc3S2(=O)=O)c(C)c1 32984426 AGGNRDNMFQXXEJ-UHFFFAOYSA-N 432.476 4.964 30 40 IJEB Cc1cc(/C=N/c2cc(Br)c(O)c(Br)c2)c(O)c([N+](=O)[O-])c1 38182152 IRWDFFMHBTWJFZ-UBKPWBPPSA-N 430.052 4.590 30 40 IJEB COc1ccc(NC(=O)COc2ccc(/C=C3/Cc4ccccc4C3=O)cc2OC)cc1 96766578 DRLZJCXIMDUCCG-UYRXBGFRSA-N 429.472 4.544 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1 102696099 KFBDUFQJFUDAOZ-JBCNATCCSA-N 436.439 4.537 30 40 IJEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1ccc(F)c(Cl)c1 206589530 VUKCCFWUEPCRKK-AOMKIAJQSA-N 432.875 4.816 30 40 IJEB C=CCN1C(=O)/C(=C/c2c(OCc3ccc(C)cc3)ccc3ccccc23)C(=O)NC1=S 408901860 HZPZJYFBCWNSSG-PXLXIMEGSA-N 442.540 4.540 30 40 IJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1F 2346507 NGWTYLQINXDGBL-UHFFFAOYSA-N 432.908 4.566 30 40 IJEB COc1ccc([C@@H]2[C@H](C(=O)C34CC5CC(CC(C5)C3)C4)C2(C#N)C#N)cc1Br 8747786 JQLLMUOVGXVQGB-JORHBMDGSA-N 439.353 4.990 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Oc2ccccc2)c1 8985983 RSZFFZKWZURBAV-JOCHJYFZSA-N 433.460 4.687 30 40 IJEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 8996187 BEJXUGZULJOSMG-HXUWFJFHSA-N 449.532 4.725 30 40 IJEB C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)Nc1ccc(Cl)cc1 9031583 NIDSHNVYBZYEHR-UHFFFAOYSA-N 428.876 4.627 30 40 IJEB CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N\Nc1cc([N+](=O)[O-])ccc1C 9280102 IJYBTWBAMKPFDJ-CLCOLTQESA-N 434.481 4.526 30 40 IJEB C=CCn1c(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)nnc1-c1ccncc1 9949390 QWJXSAZAAKEFLP-MRXNPFEDSA-N 437.594 4.536 30 40 IJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccccc3)ccc2C1=O 12861635 KIQUHKLEMDMIHT-FMCGGJTJSA-N 432.428 4.548 30 40 IJEB biogenic Cc1occc1-c1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1C 13127294 DNMVUBXJSKUOKZ-CYBMUJFWSA-N 441.582 4.705 30 40 IJEB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CCC3)cc1OC 13567851 LAVGHQWNMFQXGA-HNNXBMFYSA-N 441.911 4.893 30 40 IJEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)s1 13733193 WKLINECTBVJLPT-SFHVURJKSA-N 439.924 4.587 30 40 IJEB CN1/C(=C\C(=O)COC(=O)c2ccccc2NC(=O)c2ccco2)C(C)(C)c2ccccc21 18085449 LEMHZCHCZAHVIE-HAHDFKILSA-N 444.487 4.569 30 40 IJEB Cc1nn(-c2ccccc2)c(C)c1C(=O)OCC(=O)/C=C1\N(C)c2ccccc2C1(C)C 32957573 ZWFTVGRIUXHMGL-HAHDFKILSA-N 429.520 4.527 30 40 IJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCCOc1ccc(OC)cc1 33652699 VORDFEJGNYINJB-UHFFFAOYSA-N 425.554 4.840 30 40 IJEB COc1cccc(-c2cc(C(=O)Nc3cc(Cl)ccc3C#N)c3c(C)nn(C)c3n2)c1 36615940 HXDCYAJGLJUQAP-UHFFFAOYSA-N 431.883 4.730 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 102569439 IHUUHOKTRCGFBS-AYWGPLOBSA-N 429.472 4.639 30 40 IJEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)o1 215007930 KXLIYEQFEPBCTA-RGVLZGJSSA-N 431.429 4.963 30 40 IJEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2ccccc2F)c(Br)c1 409095292 ANCOQPFUVOYZTM-FOKLQQMPSA-N 445.248 4.916 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(-c2ccc(Br)c(Cl)c2)o1 409355971 GEGHIOLECIJGSF-UHFFFAOYSA-N 444.672 4.660 30 40 IJEB COc1cc(/C=N/c2cc(C(=O)O)ccc2Cl)ccc1OCc1ccc(C(=O)O)o1 409384783 DDXPCPSTPGITGC-AUEPDCJTSA-N 429.812 4.668 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(C)nn(-c2ccccc2)c1C 2759230 XFJQDHDSKSAGME-DEOSSOPVSA-N 433.552 4.656 30 40 IJEB CCc1cc2c(s1)N1Cc3ccccc3C(C(=O)c3cccc([N+](=O)[O-])c3)=C1NC2=O 3268115 ODDMZPMOXQBUAF-UHFFFAOYSA-N 431.473 4.534 30 40 IJEB aggregator COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1ccccc1 9540043 KNUUQNBVCDRPQN-XMMPIXPASA-N 428.488 4.785 30 40 IJEB CCCC(=O)Nc1ccc(-c2csc(NC(=O)[C@@H](C)Oc3ccc(C#N)cc3)n2)cc1 13108259 IVRQCTWLCOPTAV-OAHLLOKOSA-N 434.521 4.826 30 40 IJEB C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2C)SC1=S 13940597 OIQWKOMFSVIHJN-UNOMPAQXSA-N 426.519 4.869 30 40 IJEB C=CCn1c(CSc2ccc(C)cc2)nn(CC(=O)Nc2cccc(OC)c2)c1=S 16769573 QWPSLBUAHPNKBL-UHFFFAOYSA-N 440.594 4.848 30 40 IJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)n1c(nc3ccccc31)N2 17094795 VOXYSOHGEHNWSM-WNSKOXEYSA-N 426.432 4.953 30 40 IJEB O=C(O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 20130743 OLGMQVCKFGLRFD-FQEVSTJZSA-N 433.847 4.821 30 40 IJEB CCN1C(=C(/O)c2ccccc2)/C(=N/c2ccc(OC)cc2)c2ccccc2S1(=O)=O 102437167 MLIRAEKQPDBIQI-YXCVZRPCSA-N 434.517 4.767 30 40 IJEB Cc1n[nH]c(=S)n(/N=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)c1=O 147330622 KTEWDAQICRIAGL-NUGSKGIGSA-N 444.347 4.801 30 40 IJEB C#CCOc1c(CC=C)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408774769 CTOXCZGBSKXRSM-GJISQHIDSA-N 434.561 4.598 30 40 IJEB CCc1nnc(S)n1/N=C/c1cc(Cl)c(OCc2ccc(Cl)cc2)c(OC)c1 408856659 CYYUVUBZAASJHC-LSHDLFTRSA-N 437.352 4.906 30 40 IJEB C[C@@H]1CCCCN1c1nc(=Nc2ccccc2F)nc(N/N=C/c2ccccc2Cl)[nH]1 408974523 AYPDCPZSAXMHIG-PVLQNKMRSA-N 439.926 4.654 30 40 IJEB C#CCOc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 1531347014 HFYBXFRCRRGANG-LZCVXGSNSA-N 438.325 4.567 30 40 IJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(O)c1 1456941 BSDVNNBFMCFLDZ-CJAUYULYSA-N 447.531 4.714 30 40 IJEB COc1ccc([C@H]2CCCCC[C@@H]2OS(=O)(=O)c2ccc(C)cc2)c(OC)c1OC 1736997 LJKJWFJQJNILFK-QUCCMNQESA-N 434.554 4.843 30 40 IJEB N#Cc1nc(-c2ccc(COc3ccccc3)o2)oc1N1CCN(c2ccccc2)CC1 8614912 RIFWDMBUXWFRHG-UHFFFAOYSA-N 426.476 4.712 30 40 IJEB O=C1N/C(=N\N=C\c2ccc(Cl)cc2)S[C@@H]1Cc1ccc(SC(F)F)cc1 12192126 FPPYOTMLMPYRQM-WPZNHYQYSA-N 425.913 4.819 30 40 IJEB O=C1N/C(=N\N=C\c2c[nH]c3ccccc23)S[C@H]1Cc1ccc(SC(F)F)cc1 12192178 WQZWNIKSEYOWQK-PKOLSWDWSA-N 430.505 4.647 30 40 IJEB C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1ccc(OC)c(OC)c1 15441349 QYZNLSHTXDWECZ-UHFFFAOYSA-N 429.929 4.777 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccccc2F)cc1 16731576 WLTZBITVOGLAOT-HSZRJFAPSA-N 444.462 4.564 30 40 IJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1ccc(C)cc1 19864163 XZGVCPKOXDLMTB-DEOSSOPVSA-N 434.580 4.922 30 40 IJEB COc1ccccc1NC(=S)N1CCCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1 35314001 YVQNTLJPOIYUSK-UHFFFAOYSA-N 445.592 4.641 30 40 IJEB CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 36612981 USBMZCSDSBSSTB-VWNXMTODSA-N 448.563 4.599 30 40 IJEB C=CCOc1ccc(/C=N/N2C(=O)c3ccc4c5c(ccc(c35)C2=O)CC4)cc1OCC 408725608 LEMHKQYYXSKVEL-JFLMPSFJSA-N 426.472 4.532 30 40 IJEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)c(Cl)cc1OC 408788477 KICWZKMTPPQCQC-XQGMVTDFSA-N 446.912 4.679 30 40 IJEB O=C(CO/N=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Cl)c1)Nc1ccccc1 409376035 SMQRYOOEJJEIOD-CFRMEGHHSA-N 439.855 4.816 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OCC)c1 1531339322 GUYVMRHAPLZHKL-OEAKJJBVSA-N 428.330 4.783 30 40 IJEB C=CCc1ccccc1OCCOc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1OC 2959964 FHCYNGOOHZBGHM-QNGOZBTKSA-N 441.574 4.713 30 40 IJEB C=CCn1c(C)nc2c(c1=O)[C@H](c1ccc(Cl)cc1)c1c(c3ccccc3oc1=O)O2 8453241 VJKBIRUWSPKWQL-GOSISDBHSA-N 432.863 4.783 30 40 IJEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1c(F)cccc1Cl 9517174 URQYDJBJESXYHJ-IVZQSRNASA-N 432.875 4.816 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)c(C)c1 12486249 COHLQKJOHVEKRQ-HSZRJFAPSA-N 428.488 4.880 30 40 IJEB C=CCN(C(=O)CSc1nnc(-c2cccs2)n1CC)c1nc2c(s1)CCCC2 13150049 UWEKQLGDXPQWQG-UHFFFAOYSA-N 445.639 4.673 30 40 IJEB C=CCN1c2ccc(C(=O)Nc3ccc(F)c(F)c3)cc2-c2ccccc2S1(=O)=O 33271943 UMMKFIVVLQNCEQ-UHFFFAOYSA-N 426.444 4.579 30 40 IJEB Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)cc1 33317863 MDIKZLJJQCRXTL-UHFFFAOYSA-N 428.561 4.551 30 40 IJEB N#Cc1ccc(OCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@@H]3[C@H]2c2ccco2)cc1 34860983 QLFZWAUCSFNVLC-BUDRCZIVSA-N 427.460 4.946 30 40 IJEB Cc1cc2cc(C#N)c(N3CCCN(C(=O)Nc4ccc(F)cc4F)CC3)nc2cc1C 35313841 VEHJKPUIBGJKIY-UHFFFAOYSA-N 435.478 4.746 30 40 IJEB COCCN1C(=O)/C(=C/c2ccc(N3CCCC3)c(F)c2)SC1=Nc1ccccc1 409100093 PTUNLWWTOZRJCE-QWKKMKHHSA-N 425.529 4.676 30 40 IJEB COc1ccc(-n2c(C)cc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)c2C)cc1 409203418 XVRJTVGERUWZOP-ZMFRSBBQSA-N 432.549 4.635 30 40 IJEB O=C1C[C@H](c2ccncc2)c2c(ccc3c2O/C(=C\c2ccccc2OC(F)F)C3=O)O1 524733401 OOQLCUDDCQIQLX-VXIUPONVSA-N 435.382 4.740 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1ccccc1OC 9549238 IXWYVSBJZNPYGT-IRXDYDNUSA-N 434.565 4.598 30 40 IJEB COc1ccc(/C=C2\Oc3c(CN4CCCC4)c(O)c(CN4CCCC4)c(C)c3C2=O)cc1 11865255 SFOSHNZCIPVPGU-HAHDFKILSA-N 448.563 4.517 30 40 IJEB CCC(=O)Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1Cl 12285230 YGKTWDFVZZVXMJ-UFWORHAWSA-N 426.654 4.815 30 40 IJEB CCn1c(SCC(=O)Nc2c(C#N)oc3ccccc23)nnc1-c1ccc(Cl)cc1 13063011 UFUNHYJUSMMPJM-UHFFFAOYSA-N 437.912 4.967 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccco3)cc2)c1 13566830 ZZFKKVVWBQBPAH-XMMPIXPASA-N 434.517 4.871 30 40 IJEB N#C[C@@H]1C(N)=Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2 33905213 CPEXJVDFMKPEIQ-CYBMUJFWSA-N 443.370 4.668 30 40 IJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1 408973375 MEBZGBRDUFJGKU-IDHKNCDOSA-N 428.492 4.670 30 40 IJEB C#CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC 409065640 JWXGFYMTCIWQDC-UHFFFAOYSA-N 445.559 4.869 30 40 IJEB N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 409172185 CRMDSONQNMLGRD-LPYMAVHISA-N 429.863 4.888 30 40 IJEB Cc1ccc(NC(=O)COc2cccc(/C=N/c3ccc(N4CCOCC4)cc3)c2)cc1C 409375887 QLRXEUZACTYNSR-MTDXEUNCSA-N 443.547 4.908 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@H]2c2cccc(O)c2)cc1 702307 IFHXTXZPGIPDQB-QHCPKHFHSA-N 429.472 4.569 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nc2ccccc2c1=O 2645227 RDKUZFFKQWRGAH-OAHLLOKOSA-N 448.573 4.825 30 40 IJEB CC(C)C(=O)NC(Nc1sc2c(c1C#N)CCCCC2)(C(F)(F)F)C(F)(F)F 3671510 XOHULKBIWJOYGX-UHFFFAOYSA-N 427.414 4.894 30 40 IJEB FC(F)(F)c1ccccc1/C=N/Nc1nc(Nc2ccccc2)nc(N2CCCC2)n1 8872373 OXFUXEWBYNGHIE-AFUMVMLFSA-N 427.434 4.680 30 40 IJEB CC(C)Cn1c(SCC(=O)Nc2ccc(C#N)cc2)nnc1-c1ccc(Cl)cc1 13845026 AEJYBPYAZFXPHS-UHFFFAOYSA-N 425.945 4.857 30 40 IJEB O=C1CCCC2=C1[C@@H](c1cccc(O)c1)c1c(O)nc(SCc3ccccc3)nc1N2 17189618 DNUDYJKPTSAIOM-LJQANCHMSA-N 431.517 4.745 30 40 IJEB C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2cccc(Cl)c2C)c1=O 28537725 GMCMHUCXCCRNLI-UHFFFAOYSA-N 428.945 4.831 30 40 IJEB CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@@H]1c1ccc(C(C)C)cc1 85409641 CWEMSEQVKLWPHC-QHCPKHFHSA-N 437.536 4.824 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1OC 104116695 RRZTXLCOJOZSNB-MOBKVPTQSA-N 449.890 4.984 30 40 IJEB N#CCOc1ccc(/C=C2\SC(=O)N(Cc3cccc(Br)c3)C2=O)cc1 409365213 XQBOGIIYQHGOEK-BOPFTXTBSA-N 429.295 4.588 30 40 IJEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC 409403499 MJBGXQWVLSYMGX-UHFFFAOYSA-N 425.488 4.691 30 40 IJEB CCOc1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1 704732 WIZMCOXTFXTBPE-GIJQJNRQSA-N 446.082 4.909 30 40 IJEB Cc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)n1C 2634280 QHICKRBFOWWBET-CYBMUJFWSA-N 437.594 4.579 30 40 IJEB N#CCCN(C(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1)c1ccccc1 3295567 GKZKGCSPVCDHQD-UHFFFAOYSA-N 443.532 4.625 30 40 IJEB C=CCNc1nc(C(=O)OCc2cc(F)cc3c2O[C@H](c2ccsc2)OC3)cs1 13112354 IVKGQLRMLZRKMS-LJQANCHMSA-N 432.498 4.906 30 40 IJEB Cc1cc(N/C(=N\S(=O)(=O)c2ccc(F)cc2)c2ccccc2)n(-c2ccccc2)n1 13119722 PWDNMPLAKSSQFN-UHFFFAOYSA-N 434.496 4.567 30 40 IJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1c[nH]c3ccccc13)n1nc(C(F)(F)F)nc1N2 13568027 WNMYFCNYOARCQB-WLRWDXFRSA-N 439.397 4.787 30 40 IJEB C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3ccc(Cl)cc3)c(=O)oc2c1 13625572 MJYVTLQNDMVCPH-UHFFFAOYSA-N 425.912 4.611 30 40 IJEB CCCC(CCC)C(=O)/N=C(\NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 14671500 ZNIMSTPPVZRWNB-UHFFFAOYSA-N 434.588 4.918 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)nc1 16401745 GFBMPXPZPFKYTJ-AUEPDCJTSA-N 445.248 4.916 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nc2c([nH]c3ccccc32)c1=O 17120647 ROAOGCDNECNPIX-UHFFFAOYSA-N 438.940 4.756 30 40 IJEB COc1ccc(-c2nc(CN(c3cccc(C#N)c3)S(=O)(=O)c3ccccc3)co2)cc1 25046522 VGRRILHYQVNFSZ-UHFFFAOYSA-N 445.500 4.617 30 40 IJEB O=C1C(=O)N(c2ccccc2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 104091993 ABQSDRXJEHYBAK-YDJIHCHBSA-N 434.835 4.875 30 40 IJEB COC(=O)/C=C/C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118925303 AQYUDBVIVLGHDD-FXMHHCPFSA-N 430.585 4.875 30 40 IJEB COc1c(Br)cc(Br)cc1C(=O)n1cc(C#N)c2ccccc21 226361554 HUNAPMNFICIHQD-UHFFFAOYSA-N 434.087 4.735 30 40 IJEB C/N=C1/S/C(=C/c2cc(Br)ccc2OCc2cccc(C)c2)C(=O)N1C 408929604 LLSHHUQDDDZIHZ-HZMZRVLWSA-N 431.355 4.868 30 40 IJEB O=C(CSc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-])Nc1ccccc1 408990938 MBVFPYBROOUNND-UHFFFAOYSA-N 444.468 4.788 30 40 IJEB CCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@@H](C)C(=O)O)SC1=Nc1ccccc1 409241767 YMAFZKAIJSKFIH-GJRRLRDHSA-N 440.521 4.561 30 40 IJEB C=CCOc1cccc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)c1 1531329526 YPTYQRKJFAUHFR-BUVRLJJBSA-N 440.341 4.949 30 40 IJEB COc1cccc(OP(=O)(N/N=C/c2ccccc2O)Oc2cccc(OC)c2)c1 3115935 GUZYLAVFIWLXJR-PXLXIMEGSA-N 428.381 4.599 30 40 IJEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc21 8958795 UZCAWBNLACWXFN-UHFFFAOYSA-N 449.334 4.949 30 40 IJEB CC(C)n1/c(=N/C(=O)/C=C/c2ccc(Cl)cc2)c(C#N)cc2c(=O)n3ccccc3cc21 9345455 AVYWSADYQJTFBH-QPFMVSHYSA-N 442.906 4.501 30 40 IJEB COCC/N=C1\Sc2nc3cc4c(cc3cc2CN1Cc1ccc(Cl)cc1)OCO4 13511176 USQBDTUZTDYUIN-GYHWCHFESA-N 441.940 4.727 30 40 IJEB Cc1c(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc2n1C 14408238 HTGPJOAOZQJNDF-WHOPKGIQSA-N 445.522 4.713 30 40 IJEB Cc1sc(NC(=S)NC(=O)c2cc(Br)ccc2Cl)c(C#N)c1C 17096165 DXNANJUVTGSRHH-UHFFFAOYSA-N 428.764 4.779 30 40 IJEB COc1cc2c(cc1OC)CCN(C)C(C(=O)c1cccc(NC(=O)c3cccs3)c1)=C2 62001450 JFQDEXZDPHKDIJ-UHFFFAOYSA-N 448.544 4.729 30 40 IJEB biogenic C=CCN(Cc1ccc(C(=O)N(CC)Cc2ccccc2)cc1)S(=O)(=O)c1ccccc1 224474671 QBOTUIVLNHIMRB-UHFFFAOYSA-N 448.588 4.726 30 40 IJEB 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(OCc2cccc3ccccc23)cc1 226662815 UFGCTMJRHAWPPK-GQIKVDQQSA-N 448.522 4.806 30 40 IJEB O=C(COc1ccc(/C=N\c2ccc(Oc3ccccc3)cc2)cc1)NC[C@H]1CCCO1 408809256 NQSHYVLVSIHNMA-GKZBKZLQSA-N 430.504 4.904 30 40 IJEB CCCN1C(=O)/C(=C/c2ccc(O[C@@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccccc1 409013711 NPRZYNZFONMKAX-CQZOXYPNSA-N 440.521 4.561 30 40 IJEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCC(=O)O 9197504 FFMYOQQNPLLNJM-GZIVZEMBSA-N 431.703 4.633 30 40 IJEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2F)cc1 9380446 ADXQNBFVWFBMMT-JOCHJYFZSA-N 430.435 4.567 30 40 IJEB COc1ccc([C@H]2CC(=O)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)c(OC)c1OC 13567854 QMDYEJUEXFWDSI-QGZVFWFLSA-N 441.911 4.893 30 40 IJEB C=CCn1c(SCC(=O)NC[C@@H](C)c2ccccc2)nc2scc(C3CC3)c2c1=O 14236098 UDEQXYONPREDSV-OAHLLOKOSA-N 439.606 4.533 30 40 IJEB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)ccc2C#N)cc1 33011219 WCQWOVFYSMTTRJ-UHFFFAOYSA-N 447.516 4.536 30 40 IJEB C/N=C1/S/C(=C\c2ccc(OCc3cccc(F)c3)c(Br)c2)C(=O)N1C 408858528 PVQOBEWXLQOJDF-BQDZKJHTSA-N 435.318 4.699 30 40 IJEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c([N+](=O)[O-])cc1OCc1ccccc1 408931102 HFRHTNHIMMUXSJ-YZSQISJMSA-N 447.491 4.770 30 40 IJEB COCCN1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C1=O 409134765 PQZCIULRVUPMLU-LPYMAVHISA-N 431.517 4.552 30 40 IJEB C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 985756 AWVMNKKQEGCAJM-UHFFFAOYSA-N 440.590 4.860 30 40 IJEB C/C(=N\c1cc(C)ccc1O)[C@@H]1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F 2738878 JDYBYIQHSNNLSZ-PZLKWIMZSA-N 432.427 4.984 30 40 IJEB C=CCn1c(SCC(=O)N[C@H](C)C(C)C)nc2scc(-c3ccccc3)c2c1=O 3426361 OFZPWUUQYZKGOI-OAHLLOKOSA-N 427.595 4.564 30 40 IJEB C=CCn1c(SCC(=O)N[C@H](C)c2ccc(C)c(C)c2)nc2cc(Cl)ccc2c1=O 8707367 LCESEXBUOAVGFE-MRXNPFEDSA-N 441.984 4.822 30 40 IJEB C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4ccc(F)cc34)c(=O)oc2c1 9409620 MMIZMMLMNQJCOB-UHFFFAOYSA-N 448.494 4.578 30 40 IJEB C=CCn1c(SCC(=O)N(C)Cc2cccc(Cl)c2)nnc1-c1ccc(OC)cc1 12807696 UNMGVLAKPWUTDK-UHFFFAOYSA-N 442.972 4.544 30 40 IJEB C#CCN1C(=O)S/C(=C\c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc23)C1=O 13880804 XRQCMMABCXUOSA-HMAPJEAMSA-N 444.468 4.997 30 40 IJEB O=C1C[C@H](c2ccccc2)CC(Nc2ccccc2C(=O)O)=C1I 33749724 XNJIWPLUEHLKNY-CYBMUJFWSA-N 433.245 4.590 30 40 IJEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)cc1 59198194 HPEZQGOWLFXDOM-SFQUDFHCSA-N 427.254 4.521 30 40 IJEB Cc1cnc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)s1 102060076 LJFVPQXESLRNEJ-UHFFFAOYSA-N 442.225 4.832 30 40 IJEB C=CCN(Cc1ccc(C(=O)N2CCCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 224473568 AKAKWCPEYROMQH-UHFFFAOYSA-N 446.572 4.657 30 40 IJEB C=C(C)COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)c1 224564254 LJPSECFNFSSGHB-UHFFFAOYSA-N 440.496 4.834 30 40 IJEB Cc1ccc(C)c(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(O)c(C(=O)O)c4)o3)S2)c1 408721002 HYOXMTLTMZEKRS-JAIQZWGSSA-N 434.473 4.859 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OC 409324814 VFTOIRIXTFKASC-UHFFFAOYSA-N 434.721 4.656 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cc1OC 409328529 XBBWMWJIAWLZJF-XSFVSMFZSA-N 426.563 4.732 30 40 IJEB CCCCn1cc(CN2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c(C)n1 585294275 PFPUZMRKEXQIGM-DEOSSOPVSA-N 444.587 4.828 30 40 IJEB C=CCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)C)cc1 2403966 JPEIILQSQXNQTN-JFLMPSFJSA-N 436.519 4.794 30 40 IJEB Cn1ncc(/N=C/c2ccc(COc3cccc(Cl)c3)o2)c1C(=O)NCc1ccco1 2797964 OQLPCQUVOUKEBG-WYMPLXKRSA-N 438.871 4.519 30 40 IJEB CCN(CC)c1ccc(/C=N/Nc2cc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 4608029 QMLYSARPWSWWGJ-LHLOQNFPSA-N 435.620 4.749 30 40 IJEB Cc1ccccc1OCC(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 8831583 GSWAXNIYRCMJQP-HNNXBMFYSA-N 441.622 4.971 30 40 IJEB CCOc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2OC)cc1 9012575 FSXXPPYLWMXTSP-RGVLZGJSSA-N 433.331 4.660 30 40 IJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3Cl)[C@H]2c2ccc(Cl)cc2)s1 9120723 GRMWCDDKXIKUFV-MRXNPFEDSA-N 446.315 4.936 30 40 IJEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc(F)cc1)c1ccco1 9353879 URSGVUZKLFITHY-GOSISDBHSA-N 438.411 4.950 30 40 IJEB Cc1ccc(C[C@@H]2S/C(=N/N=C/c3ccncc3)N(Cc3ccco3)C2=O)cc1Cl 12195158 CMAQAJCSCACJCP-PQSQLZRBSA-N 438.940 4.713 30 40 IJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C/c2ccc(O)c(OC)c2)C1=O 14008879 UMIOIJOESCGHHD-GZTJUZNOSA-N 431.897 4.598 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2ccccn2)C1 19015782 BJXAGCFBYMTOQB-MUUNZHRXSA-N 439.559 4.516 30 40 IJEB COc1ccc([C@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N(C)C)cc1 28405392 JBMCMFOEIICMCK-FQEVSTJZSA-N 426.904 4.502 30 40 IJEB CCOC(=O)c1c(/N=C/c2ccc(SCCO)c([N+](=O)[O-])c2)sc2c1CCCC2 32124823 FXKZUIZBWQJZQI-CIAFOILYSA-N 434.539 4.547 30 40 IJEB CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)ccc2C#N)cc1 33011144 XPKMYFMEKHOLNJ-UHFFFAOYSA-N 431.517 4.836 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 102710933 IJSFPSFXZNEQFS-SELCWUDQSA-N 429.259 4.916 30 40 IJEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3C)cc2)cc1 408679687 JULMPFXUCGLQTJ-UHFFFAOYSA-N 436.533 4.921 30 40 IJEB CCc1ccc(/N=C/c2cc(Br)c(OCC(=O)O)c(Br)c2)cc1 409217131 SEGQYJFHRZTHOB-AWQFTUOYSA-N 441.119 4.988 30 40 IJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(C)(C)C)cc1 409287146 YUOZLSVEZNEPDL-UHFFFAOYSA-N 428.330 4.775 30 40 IJEB Nc1c(C(=O)NCCC2=CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 2374877 OPNFNWOOJDYCHT-STBIYBPSSA-N 438.535 4.669 30 40 IJEB N#Cc1c(NC(=O)CSc2nnc(Nc3ccccc3)s2)sc2c1CCCC2 2628109 WYUYMCQHIUDKNW-UHFFFAOYSA-N 427.580 4.824 30 40 IJEB Clc1ccc(Cl)c(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1 8397862 LIEGHZWHMBWYRD-OEAKJJBVSA-N 434.375 4.605 30 40 IJEB C=CCn1c(SCc2ncc(-c3ccccc3)o2)nnc1[C@@H]1COc2ccccc2O1 9056804 IKCMDFZHDSJASA-FQEVSTJZSA-N 432.505 4.924 30 40 IJEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9110956 LAPFVZKUBDAKIM-OAQYLSRUSA-N 448.406 4.525 30 40 IJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccccc3)ccc2O1 9463166 YNMQZOZBILCNFP-BVZFJXPGSA-N 439.511 4.831 30 40 IJEB C=CCn1c(=O)c2ccccc2n2c(SCCSc3ccc(Cl)cc3)nnc12 32638424 GYBFUOYBLAJIFV-UHFFFAOYSA-N 428.970 4.768 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Cl)c2)cc1C 102732365 GPIRFCWEXVACIT-NHFXJNLRSA-N 438.867 4.580 30 40 IJEB CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN12 229842592 MSPDTUAHYIXVPH-FKBYEOEOSA-N 426.476 4.737 30 40 IJEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(Br)cc1O 409212769 RBTQRNJTKPYUAZ-PCBILBORSA-N 427.364 4.643 30 40 IJEB C#CCOc1cccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c1 409309561 JBOWWLRZNJWDKC-OAHLLOKOSA-N 438.325 4.567 30 40 IJEB COc1ccc(-c2ccc(C#N)c(SCC(=O)NC34CC5CC(CC(C5)C3)C4)n2)cc1 6157205 DYOCVKLQHHOXBK-UHFFFAOYSA-N 433.577 4.806 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccc(C)cc1 14082406 AAUSVVNSMOEOFI-UHFFFAOYSA-N 443.916 4.732 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)cc1 18207357 QRXFPYXMJUJVLU-QGZVFWFLSA-N 426.881 4.588 30 40 IJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 59566437 PPXXUSWCXYKGAA-MSIOFZDNSA-N 432.455 4.501 30 40 IJEB N=C(N/N=C\c1ccc(Cl)cc1Cl)C(=N)N/N=C\c1ccc(Cl)cc1Cl 104368963 LHLILJDDFIBWMO-YLSUZJBISA-N 430.126 4.802 30 40 IJEB C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)cc1OC 106734765 QFZYYEGLJOTREL-GRSHGNNSSA-N 431.872 4.736 30 40 IJEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3cccc(C)c3)NC2=O)c2ccccc21 408813233 OVUXUAJTEKBNQT-BKUYFWCQSA-N 433.533 4.713 30 40 IJEB CC1CCN(c2ccc(CNC(=O)Nc3ncc(Cc4ccc(C#N)cc4)s3)cn2)CC1 1562155738 HSVWBICYIGILOB-UHFFFAOYSA-N 446.580 4.559 30 40 IJEB CCc1ccc(OCc2cc(/C=N/n3c(SC)nnc3C(F)F)ccc2OC)cc1 2791843 WICAQRYTBKCPEP-WYMPLXKRSA-N 432.496 4.970 30 40 IJEB Cc1ccc[n+](/C(C(=O)c2ccc([N+](=O)[O-])cc2)=C(/S)Nc2ccc(Cl)cc2)c1 9562209 MAYASLBJWJRXSG-UHFFFAOYSA-O 426.905 4.895 30 40 IJEB N#Cc1c(C(F)(F)F)cc(=O)[nH]c1SCC(=O)Nc1ccccc1-c1ccccc1 9586363 LTBYFDLTWQYVOK-UHFFFAOYSA-N 429.423 4.663 30 40 IJEB COc1ccc(OC)c([C@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c1 13570516 VEJPPQZONFLMSB-IQMFZBJNSA-N 432.476 4.664 30 40 IJEB COc1ccc(/N=C\c2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2C)cc1 17212510 NDYFCBAEYCYIET-ITYLOYPMSA-N 433.533 4.863 30 40 IJEB N#Cc1c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)sc2c1CCCC2 18272142 UAGGBEBMAOOQGE-ULBZPVTCSA-N 436.536 4.895 30 40 IJEB CN1C(=O)/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N\c1cccc(C(=O)O)c1 39866593 VBFABFCLPUJUAN-FFXWWKDOSA-N 449.444 4.787 30 40 IJEB Cc1ccccc1OCc1nc(SCc2ccc(Br)cc2)nc(N)c1C#N 223683701 KVCYZPMOXTVYBI-UHFFFAOYSA-N 441.354 4.873 30 40 IJEB C=CCc1cc(/C=c2\sc3nc4cc(C)c(C)cc4n3c2=O)cc(OCC)c1OCC 409394041 UTUYFHLLYDBUGV-HMAPJEAMSA-N 434.561 4.600 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccc(F)cc1 2325827 YVTWHHIAKVADLI-UHFFFAOYSA-N 447.333 4.764 30 40 IJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4cccs4)ccc3C2=O)c(OC)c1OC 2412992 QTCMMTIHNFEFFY-WQRHYEAKSA-N 438.457 4.609 30 40 IJEB C=CCc1cccc2cc(C(=O)N[C@H](CC(=O)OCC)c3ccccc3Cl)c(=O)oc12 3624416 DWKCGKPRFZAICD-HXUWFJFHSA-N 439.895 4.599 30 40 IJEB CN(CCC#N)C(=O)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C1CCCC1 4548667 UXNWYTWTDSBHEX-UHFFFAOYSA-N 425.602 4.822 30 40 IJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2cccc(O)c2)sc1C 9271373 JOJBZYDAWSFNHY-GOSISDBHSA-N 440.908 4.902 30 40 IJEB C=CCOc1ccc([C@@H]2SCC(=O)Nc3c2c(C)nn3[C@@H]2CCOC(C)(C)C2)cc1 9328569 ZNKUERTVIINSQQ-UTKZUKDTSA-N 427.570 4.661 30 40 IJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccccc2Cl)c1 408702381 ASNBFWRXFBAZIR-OAQYLSRUSA-N 443.927 4.742 30 40 IJEB COc1ccc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(C)cc2)cc1OC 408974417 ZNKVMGUCDDYRAZ-ONNMZWHZSA-N 443.547 4.779 30 40 IJEB CCOc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1Oc1ccc([N+](=O)[O-])cn1 409216955 MPZATEUZNGKWDD-QRVIBDJDSA-N 437.481 4.501 30 40 IJEB CCOc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(I)c1OCC 1093306 AGXZXZVTBIKJPF-UFFVCSGVSA-N 438.265 4.921 30 40 IJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3F)ccc2O1 9436570 JDYRGFKDWPJHRQ-GYCJOSAFSA-N 443.474 4.928 30 40 IJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccc(Cl)cc1 14133274 CWSBURYKQKZKCX-UHFFFAOYSA-N 428.945 4.736 30 40 IJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Cl)c1 19973800 ASWRJOXJCNQXMX-HXUWFJFHSA-N 430.932 4.552 30 40 IJEB COc1cc(C#N)ccc1OC(=O)c1ccc(Oc2cccc(Br)c2)nc1 58911424 ZIKYQUYXBJJYJM-UHFFFAOYSA-N 425.238 4.736 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2cccnc2)CC1 72345280 HFJFXXUMSKLRTK-UHFFFAOYSA-N 445.588 4.577 30 40 IJEB C=CCN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 224798103 XTDCLPBSHFFMOM-UHFFFAOYSA-N 425.506 4.877 30 40 IJEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)cc1 408695059 OTRBFZKCVAPPIU-UHFFFAOYSA-N 442.924 4.958 30 40 IJEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1)c1ccc(Cl)c(Cl)c1 408890897 IDXBDCXVVKJDSN-AUEPDCJTSA-N 431.235 4.962 30 40 IJEB COC(=O)c1ccc(C)c(-c2ccc(/C=C3/SC(=Nc4ccc(OC)cc4)NC3=O)o2)c1 408959940 AWKVTHZRUFRAKY-FYJGNVAPSA-N 448.500 4.942 30 40 IJEB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=Nc4ccc(OC)cc4)NC3=O)o2)cc1 408962754 ULCRPFKHADEDMT-DEDYPNTBSA-N 434.473 4.633 30 40 IJEB C#CCOc1c(I)cc(/C=N/c2ccc(OCC)cc2)cc1OCC 409208881 AQVSIUYZSCAKFM-HYARGMPZSA-N 449.288 4.851 30 40 IJEB N#CCCn1cc([C@H](CC(=O)c2ccc(Br)cc2)C(=O)O)c2ccccc21 2488933 SDCHITMWRYRRFA-KRWDZBQOSA-N 425.282 4.759 30 40 IJEB C=CCSc1nnc(N2C(=O)C[C@H](c3ccccc3Cl)C3=C2CCCC3=O)s1 2504244 CFFYHRIBVPJFQI-CYBMUJFWSA-N 431.970 4.997 30 40 IJEB CCn1c(COc2ccc3c(c2)CCCC3)nnc1SCC(=O)c1ccc(C#N)cc1 9699187 OOGNNTHJWCABSQ-UHFFFAOYSA-N 432.549 4.602 30 40 IJEB C[C@@H]1CCc2c(sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)c2C#N)C1 10219074 MBYKGPGVIQOZCC-CYBMUJFWSA-N 436.986 4.591 30 40 IJEB C=CCOc1ccc(Cl)cc1C(=O)N1CCC(c2nc3ccccc3cc2C(N)=O)CC1 12219395 MZAOPUMFRAUVDH-UHFFFAOYSA-N 449.938 4.572 30 40 IJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(Cl)c1 12385039 MDBKIYPUZYYUMY-RHZWSATBSA-N 426.900 4.580 30 40 IJEB CCOc1cc(C(=O)OCC(=O)Nc2ccccc2SCC#N)ccc1OCC(C)C 21178570 GILQHCWDYWADHC-UHFFFAOYSA-N 442.537 4.531 30 40 IJEB C=CCn1c(SCC[S@](=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 32931565 WTDSBZSWWZKRIP-PEGYKEAPSA-N 444.647 4.669 30 40 IJEB C=C(CCC(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 1534690799 HWOMUBPXMLHCPP-YEHIAJEZSA-N 442.596 4.876 30 40 IJEB Cc1ccc(C(=O)C2=C(N3CCOCC3)C(=O)N(c3ccccc3)[C@H]2c2ccccc2)cc1 1100462 BOLZHKXHNHTRLF-VWLOTQADSA-N 438.527 4.552 30 40 IJEB CCOC(=O)C(Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N)C(=O)OCC 6089264 RHCIWIPVFLMZBM-UHFFFAOYSA-N 446.528 4.874 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C)cc2)cc1 8894857 MIAOXCWECSYADS-JOCHJYFZSA-N 430.460 4.639 30 40 IJEB C=CCn1c(SCC(=O)N(C)Cc2ccc(Cl)s2)nnc1-c1ccccc1OC 9494995 IPCBJMHRHBRZLS-UHFFFAOYSA-N 449.001 4.605 30 40 IJEB O=C1CCCC2=C1[C@H](c1ccc(Br)s1)c1c([nH]n(-c3ccccc3)c1=O)N2 12348064 GHJRRKRYYYUHJW-KRWDZBQOSA-N 442.338 4.554 30 40 IJEB CC(=O)c1cccc(N/N=C2\C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)c1 12403916 PTOHTFOPOGNDDO-PLRJNAJWSA-N 437.912 4.857 30 40 IJEB CCc1c(C)sc2nc(S[C@H](C#N)Cc3ccccc3)n(C[C@@H]3CCCO3)c(=O)c12 12898163 HUGQWLDFCCLTSS-ROUUACIJSA-N 439.606 4.735 30 40 IJEB N#Cc1c(C(F)(F)F)cc(C23CC4CC(CC(C4)C2)C3)nc1SCC(=O)NC1CC1 12955870 WLWWWVVSZQHQDN-UHFFFAOYSA-N 435.515 4.811 30 40 IJEB C=CCn1c(C)cc(C(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)c1C 12979594 HFIJVMVNTYRAMQ-UHFFFAOYSA-N 428.867 4.981 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1cccc(Cl)c1 13804341 NYUQRDHZFVJKQM-UHFFFAOYSA-N 428.945 4.914 30 40 IJEB O=S(=O)(O)c1ccc(N/N=C/c2cc(C34CC5CC(CC(C5)C3)C4)ccc2O)cc1 16427892 PCTYJHCLPXYJRE-ZVHZXABRSA-N 426.538 4.553 30 40 IJEB N#Cc1ccc(CN2CCN(C(=O)c3ccccc3SCc3cccs3)CC2)cc1 23438165 NMJBVBZGYDRPIA-UHFFFAOYSA-N 433.602 4.870 30 40 IJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccco2)c1 102895622 CNOTUXLAJJLDPQ-NHFXJNLRSA-N 446.484 4.833 30 40 IJEB Cc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccc(F)cc4)CC3)c3ccccc32)cc1C 226758559 QEDVSEREFNXWIS-WCTVFOPTSA-N 442.538 4.690 30 40 IJEB CCN1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N\c1ccc(C(=O)OC)cc1 408907884 PVVGIXNBBFPJMQ-JRLDGGGSSA-N 445.338 4.860 30 40 IJEB COc1cc([N+](=O)[O-])cc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c1O 408966569 PFEVSKLFCLMUQF-AWNIVKPZSA-N 440.264 4.507 30 40 IJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1cc(Cl)ccc1O 1531162065 YACOEOWCLXJIDZ-YVNNLAQVSA-N 434.721 4.698 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1C 2229460 RIQWHUDUBXEYLL-UHFFFAOYSA-N 443.370 4.933 30 40 IJEB CCCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 4060463 SOYBGCIUJAPMAW-QFIPXVFZSA-N 427.541 4.651 30 40 IJEB COc1cc(C#N)ccc1O[C@@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 9465861 MBBUGILIGJNBMP-OAQYLSRUSA-N 437.839 4.887 30 40 IJEB C=CCNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1C 9962419 REHYURRMYUDEBK-UHFFFAOYSA-N 447.585 4.817 30 40 IJEB CCN1C=C(C(=O)/C=C/c2ccc(Br)cc2)[C@H](c2ccc(OC)cc2)NC1=O 12390452 UFASMALKCXKATE-VGZTZGLTSA-N 441.325 4.710 30 40 IJEB COc1ccc([C@@H]2CC(=O)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)c(OC)c1OC 13567853 QMDYEJUEXFWDSI-KRWDZBQOSA-N 441.911 4.893 30 40 IJEB Cc1oc2cc(OCC(=O)Nc3sccc3C#N)ccc2c(=O)c1Oc1ccccc1 14248781 HGCUCXZLJLKRGP-UHFFFAOYSA-N 432.457 4.844 30 40 IJEB C/C(=N\Nc1nc(Nc2ccc(C)cc2)nc(-n2nc(C)cc2C)n1)c1ccc(F)cc1 17096915 MUGGCDIDQSDVEE-STBIYBPSSA-N 430.491 4.701 30 40 IJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1F 34857441 WBQNJJHPJFILSG-UHFFFAOYSA-N 441.557 4.647 30 40 IJEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc(Cl)c2)s1 102616975 WOILIWUZMYATCG-IDTYTIONSA-N 443.937 4.540 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 102874605 VYDNCOOIQQCEHC-ZHHPLPSFSA-N 446.478 4.631 30 40 IJEB COC(=O)c1cccc(-n2c(C)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2C)c1 409048483 WWSLDYPFEXHBRL-WMDMUMDLSA-N 439.331 4.595 30 40 IJEB COc1ccc(CC(=O)Nc2sc(C(=O)Nc3cccc(C)c3C)c(C)c2C#N)cc1 871261 HNHAARFYRBXOGL-UHFFFAOYSA-N 433.533 4.987 30 40 IJEB CCCCCCCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12 2396659 GURQPUYBCLXJPJ-UHFFFAOYSA-N 445.523 4.585 30 40 IJEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(-c2ccccc2Cl)n1C1CCCC1 2618937 MGFMGPDTWSLBAA-NRFANRHFSA-N 431.993 4.860 30 40 IJEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(C(C)C)cc2)s1 8970012 ICMMANIUIGWKLJ-INIZCTEOSA-N 441.534 4.759 30 40 IJEB CCOc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc5c(c4)OCO5)ccc3C2=O)cc1 9419893 AOURVNGSEHOJKZ-KSEXSDGBSA-N 430.412 4.649 30 40 IJEB COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc1OC 13080653 CKBZDLTXUMADBW-DEOSSOPVSA-N 432.520 4.619 30 40 IJEB CC1=C(C(=O)Nc2ncccc2C)[C@H](c2c(F)cccc2Cl)C2=C(CCCC2=O)N1 15931622 YEZWWNCFTQFZDQ-OAQYLSRUSA-N 425.891 4.789 30 40 IJEB CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(I)cc2Cl)c1O 16688213 WALJXMYNTOKEGF-QGMBQPNBSA-N 446.628 4.708 30 40 IJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(Cl)c1 20188511 DHKYPQGNKKBKGL-FQEVSTJZSA-N 447.362 4.914 30 40 IJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1ccccc1NCCC1=CCCCC1 25388009 NMYCNMIGCMURHD-UHFFFAOYSA-N 448.479 4.564 30 40 IJEB CC[C@H](C(=O)Nc1ccccc1SCCC#N)n1nnc(-c2ccc(Cl)cc2)n1 95944757 OPSXDOJKSIBRNM-QGZVFWFLSA-N 426.933 4.589 30 40 IJEB O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1 102501850 JOXUUAMGHIRBOM-NHFXJNLRSA-N 433.847 4.665 30 40 IJEB O=C1C(=O)N(c2cccc(Cl)c2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1 102803069 LZBCTYNUIBKPOH-YDJIHCHBSA-N 434.835 4.875 30 40 IJEB O=C(COc1ccc(/C=N\c2cccc(Br)c2)cc1)NCCc1ccccc1 408810748 MSRHZDHIRMYASX-QQXSKIMKSA-N 437.337 4.937 30 40 IJEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)OCC)c3)c2C)SC1=S 408816600 UERKILUMMOCXDG-UYRXBGFRSA-N 426.563 4.658 30 40 IJEB COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1ccc(C)cc1 658044 JDSAHKNGBUNAEI-ZVHZXABRSA-N 444.940 4.548 30 40 IJEB O=C(/C=C/N1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc(Br)cc1 721396 CIHFUCYTJBHFBA-CMDGGOBGSA-N 439.275 4.987 30 40 IJEB O=C(Oc1cccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)c1)c1ccc([N+](=O)[O-])cc1 1315834 VHKPZNOEECKNKU-UHFFFAOYSA-N 448.818 4.756 30 40 IJEB COc1ccccc1/C=C/C=C1\Oc2cc(OS(=O)(=O)c3ccc(C)cc3)ccc2C1=O 8991057 XFMUPZCGYNMXLK-JLAGCLJESA-N 448.496 4.944 30 40 IJEB C=CCN(C(=O)c1ccc2c(c1)CCC2)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 9712379 RABUSSNIWZKJHG-UHFFFAOYSA-N 438.574 4.535 30 40 IJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cc(C)ccc2C)cc1 20235076 ZLABRGOIDPQCGV-UHFFFAOYSA-N 447.560 4.512 30 40 IJEB CSc1ccc(-c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(Cc3cccc(C#N)c3)C2)cc1 20503249 JYGPRMBZNFBKTI-RBBKRZOGSA-N 427.573 4.728 30 40 IJEB biogenic,in-vitro COc1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@H]2c2ccco2)c1 21722665 ZCBYTTSHPSOCRK-AREMUKBSSA-N 443.503 4.907 30 40 IJEB CCCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 27020941 PWPACRRTRPKNOR-RXVVDRJESA-N 441.549 4.684 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12 59484522 ZBCQSSWZDQSFQI-NSIFAMOJSA-N 429.475 4.590 30 40 IJEB COc1cccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nn32)c1 97964551 RNKZJHVBSWKOEO-NRFANRHFSA-N 436.512 4.740 30 40 IJEB CCc1ccc(/N=C2\C(=O)N(CN3CCN(c4ccc(F)cc4)CC3)c3ccccc32)cc1 100160190 JBSIEGKTPUGRES-WCTVFOPTSA-N 442.538 4.635 30 40 IJEB COc1ccc(-n2c(N)c(C#N)s/c2=N\C(=N\c2ccccc2)c2ccc(C)cc2)cc1 101219450 VJBHNAZEAUXTGL-CIMIHRMLSA-N 439.544 4.989 30 40 IJEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 101503823 SBHDJGXRNFMJOT-MOBKVPTQSA-N 446.890 4.925 30 40 IJEB CC1=CC(=O)/C(=C2/C[C@H](c3ccc(Br)cc3)Nc3ccccc3N2)C(=O)O1 102437558 COIPLQLDXBSOQY-QTIQAUKSSA-N 425.282 4.702 30 40 IJEB CCOc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccc(Cl)cc1 408844640 IEHDLOASMGWBCO-NUGSKGIGSA-N 435.709 4.554 30 40 IJEB COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1CN1CCCCC1 7715506 ORXWFPMJVWYUHU-CSKARUKUSA-N 425.525 4.603 30 40 IJEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(CC)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9452261 NRQZYQYQRAMQJY-HSZRJFAPSA-N 442.471 4.966 30 40 IJEB O=C(C[C@@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1 9850879 UMWCIRXTWCZBJP-TVZLLBDRSA-N 445.500 4.550 30 40 IJEB CC(=O)N[C@@H]1C(=O)N2C(=C(C(=O)c3ccccc3)[C@H]1c1ccccc1)Sc1ccccc12 13126389 XWUUMCVGQNXEJZ-GGAORHGYSA-N 440.524 4.522 30 40 IJEB C=CCn1c(SCC(=O)NC[C@H](CC)c2ccccc2)nc2cc(Cl)ccc2c1=O 23011895 NXSMUTUMBVJEDK-INIZCTEOSA-N 441.984 4.638 30 40 IJEB CC1(C)C[C@]2(C)CC3=C(C(=O)/C(=N/NC(=S)Nc4ccccc4)C(C)(C)C3)[C@@](O)(C1)C2 103750331 LURVMUUMTGQCDG-MXXHPIDVSA-N 439.625 4.976 30 40 IJEB COc1cccc(/C=C2/SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c1O 408759185 ZHVOCYVPQHUDIR-OQLLNIDSSA-N 433.327 4.672 30 40 IJEB O=[N+]([O-])c1ccc(COc2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1 409031051 GLDJBKNDQDHNSF-MWYAZZEHSA-N 439.287 4.888 30 40 IJEB C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(C(C)C)cc2)c2cc(Br)ccc21 783823 GCIUISGTHXJFIP-JOCHJYFZSA-N 428.326 4.566 30 40 IJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8996717 NVKVXFCPCBJFAY-NRFANRHFSA-N 436.439 4.694 30 40 IJEB COc1ccc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CCC3)OCCCO5)cc1 9042679 CZHKCKQKAUPPFV-OAQYLSRUSA-N 429.516 4.860 30 40 IJEB biogenic Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)c1 9642734 MTQSDUQUNCMMJV-UHFFFAOYSA-N 440.714 4.762 30 40 IJEB COCC/N=c1\scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccc(C#N)cc1 12604449 YXZFFZSQFHPKQX-DKECESECSA-N 431.348 4.824 30 40 IJEB CC(C)c1ccc(C(=O)Nc2cccc(S(=O)(=O)/N=C3/CCCN3)c2)c(C(C)C)c1 12815536 XROMSMNBGQXPLI-UHFFFAOYSA-N 427.570 4.656 30 40 IJEB COc1ccc(-c2csc(/C(C#N)=N\Nc3ccc(Br)cc3)n2)cc1OC 13659035 QFLHHDIIUCENPP-IWIPYMOSSA-N 443.326 4.930 30 40 IJEB C=CCc1ccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)c(OC)c1 14734738 OCUASRLWAKOCBC-UHFFFAOYSA-N 446.503 4.702 30 40 IJEB N#C[C@@H](c1nc2ccccc2nc1NC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1 32765196 IDPBRJNRWNGHIK-IBGZPJMESA-N 426.929 4.676 30 40 IJEB Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)CCCC3 408719491 QEZYQIZJIXCHKW-FSJBWODESA-N 434.477 4.696 30 40 IJEB COc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c(OC)c1 408754161 MFJVSUUZIBXYMU-MFOYZWKCSA-N 447.354 4.975 30 40 IJEB O=C(NC[C@@H]1CCCN(C(=O)Nc2cccc(C#Cc3ccccc3)c2)C1)c1ccccc1 1657685108 LWSJCIKJMPPOSV-DEOSSOPVSA-N 437.543 4.760 30 40 IJEB N#Cc1c(NC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)sc2c1CCCC2 670041 CKIGXKFLTYFZIJ-NRFANRHFSA-N 429.545 4.998 30 40 IJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)cc1 6015297 RNYBHTWLNBTBLG-QHCPKHFHSA-N 432.520 4.644 30 40 IJEB Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 12845931 FLDSOHWQRBDPST-AWEZNQCLSA-N 429.546 4.603 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(F)c2)cc1 16732551 PMKMAKKMIRWWRO-HSZRJFAPSA-N 444.462 4.564 30 40 IJEB O=C1C[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 19635793 UFEAHRQKPVXONT-UZLBHIALSA-N 442.471 4.547 30 40 IJEB CCOc1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)cc1 20132842 CCPBMNUHNSGZII-LFVJCYFKSA-N 448.544 4.880 30 40 IJEB CC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCc1ccccc1OC)C2 49171727 QWZYJHOZIHZPAZ-ZEQRLZLVSA-N 443.591 4.591 30 40 IJEB biogenic,in-vitro O=C1C(=O)N(c2ccc(Cl)cc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1 104131907 HIPLPTPOMQSXJU-YDJIHCHBSA-N 434.835 4.875 30 40 IJEB N#Cc1ccccc1COc1ccccc1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O 409085297 ZCBRHLYIKFDHFV-VFAFIFLJSA-N 436.558 4.517 30 40 IJEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1O 409208298 BYKBUFBCPCCSOD-UYRXBGFRSA-N 427.547 4.934 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)o1 409318888 YNSPXBRUOYQSSS-UHFFFAOYSA-N 443.345 4.577 30 40 IJEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1ccc(Cl)cc1 409405585 HYWVUNGXWAAKBL-BYIOMEFUSA-N 443.934 4.792 30 40 IJEB Cc1ccc2oc(-c3ccc(NC(=S)NC(=O)c4ccc(C#N)cc4F)cc3O)nc2c1 2195343 XDPIFDXABDAELS-UHFFFAOYSA-N 446.463 4.646 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nc2sc3c(c2c1=O)CCC3 2215095 QFVJEKCNSISLNC-UHFFFAOYSA-N 431.970 4.517 30 40 IJEB Cc1ccc(N2CCN(/N=C/C3=C(N4CCOCC4)/C(=C/c4ccccc4)CC3)CC2)cc1 3168847 AOUPAYSHMQFYPR-OMHYEZLESA-N 442.607 4.567 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N2CCc3ccccc32)nc2scc(C3CC3)c2c1=O 3444561 OAEXZZKAGHQPTA-AWEZNQCLSA-N 437.590 4.591 30 40 IJEB N#Cc1ccc(OC[C@@H](O)CSc2ncnc3scc(-c4ccc(F)cc4)c23)cc1 14200908 JMQYTPVJXYUWIY-QGZVFWFLSA-N 437.521 4.901 30 40 IJEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@@H](C)C3)C1=O)cn2C 28182453 VKYHRZAQGUHHKK-QHLNFNRCSA-N 446.547 4.987 30 40 IJEB C#CCOc1c(Cl)cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCCC4)cc1OCC 33659711 SUBGKPBWPJFIGS-UHFFFAOYSA-N 428.941 4.985 30 40 IJEB Cc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1 100136403 WQPLAGZZCCFATH-AIIPKAINSA-N 439.467 4.876 30 40 IJEB Cc1c(/C=N\Nc2ccc([N+](=O)[O-])cn2)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1 111458966 DIHAMXKKYOPHBD-CFRMEGHHSA-N 430.424 4.655 30 40 IJEB COc1ccc(C(=O)Oc2cccc(/C=C3\SC(=Nc4ccccc4)NC3=O)c2)cc1 408887418 OEVKXFDOZZVXMZ-QNGOZBTKSA-N 430.485 4.806 30 40 IJEB O=C1CCCC2=C1[C@H](c1ccc(O)cc1)n1nc(SCc3ccccc3Cl)nc1N2 1282817 YHTPJSZCNWCCCD-FQEVSTJZSA-N 438.940 4.951 30 40 IJEB N#Cc1ccccc1Sc1ccccc1C(=O)OCc1cc(=O)oc2cc(O)c(O)cc12 3347674 ZKNJWAWGIUOUKJ-UHFFFAOYSA-N 445.452 4.584 30 40 IJEB O=C1c2ccccc2[C@@H](/C=N/OCc2c(F)cccc2Cl)C(=O)N1Cc1ccccc1 12959935 BREAALPYTZIVBL-SIQOIFSASA-N 436.870 4.948 30 40 IJEB CCCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccc(C)c(C)c3)NCC)C2=O)cc1 18087471 ZKFHFBYZQZKNAQ-NRFANRHFSA-N 439.581 4.755 30 40 IJEB COc1ccc(Cc2n[nH]c(/N=C(\O)[C@H](C)c3ccc(C[C@H]4CCCC4=O)cc3)n2)cc1 95474413 KSCVBQPYVVREBW-OXQOHEQNSA-N 432.524 4.708 30 40 IJEB CCOc1ccc(/N=C2/S[C@@H](CC(=O)NC3CC3)C(=O)N2CCC2=CCCCC2)cc1 104589671 UBKRAGFUGCUZSY-LRJXLTTPSA-N 441.597 4.576 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2)c1 3480479 CHOLCKGCPKELGU-UHFFFAOYSA-N 440.952 4.651 30 40 IJEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1O 9323665 PCMRPQRHMMCBRL-ODCIPOBUSA-N 448.195 4.926 30 40 IJEB O=C1/C(=C/c2ccccc2F)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21 9419173 FVPCVRCEDBEGCZ-JAIQZWGSSA-N 430.840 4.863 30 40 IJEB O=C(/C=C/c1ccccc1)C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21 9908307 LHYUVRPWMPUVPW-HEAKDJBOSA-N 431.919 4.790 30 40 IJEB N#Cc1nc(-c2ccc(Cl)cc2Cl)oc1N1CCN(C(=O)c2ccccc2F)CC1 12418509 BIQHNFKXQDLIHY-UHFFFAOYSA-N 445.281 4.622 30 40 IJEB C=CCn1c(SCC(=O)N2CC[C@H](C)Sc3ccccc32)nnc1-c1ccncc1 13119966 QWJXSAZAAKEFLP-INIZCTEOSA-N 437.594 4.536 30 40 IJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(O)cc2)cc1OC 13549817 OSLTVWPMLYHBNP-HJPURHCSSA-N 432.476 4.664 30 40 IJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1C 13841997 NVMYAQHPJWCNLH-UHFFFAOYSA-N 428.945 4.736 30 40 IJEB COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1ccc(F)cc1 27515737 NDGDZZAKHCUDLV-XMMPIXPASA-N 446.478 4.924 30 40 IJEB Cc1nc(C#N)c(N/N=C\c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2)o1 32697552 SERPDJGDMBMXKQ-WGARJPEWSA-N 426.480 4.941 30 40 IJEB Cc1cc2cc(C#N)c(NCCNC(=O)Nc3ccccc3C(F)(F)F)nc2cc1C 35312921 BQHRTTWVWKLFPC-UHFFFAOYSA-N 427.430 4.976 30 40 IJEB O=C(CSc1nc2ccc(/N=C/c3ccc(F)cc3)cc2s1)NC[C@H]1CCCO1 59474854 ZUOYCBBMDUCWRN-TVSCDJBNSA-N 429.542 4.573 30 40 IJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccccn2)c1 102725840 NGSKNEKJAZTDRV-ZHHPLPSFSA-N 444.487 4.504 30 40 IJEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)sc2c1CCC2 8895653 YCOKPHIGCMFYKM-UHFFFAOYSA-N 439.541 4.572 30 40 IJEB Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N(CCC#N)c3ccccc3)C2=O)cc1 12377604 SBJBRJWYTJMKPY-CAPFRKAQSA-N 435.574 4.533 30 40 IJEB Cc1ccc(/N=C2\SCC(C)(C)N2C(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C)c1 12654488 JJNBMMHHFCOIRP-VZCXRCSSSA-N 428.470 4.775 30 40 IJEB N#Cc1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccccc2C(F)(F)F)cc1 12945266 FPIISXXUKCNNAN-UHFFFAOYSA-N 430.451 4.968 30 40 IJEB OCC/N=C/c1c(CSc2ccc(Cl)cc2)nn(-c2nc3ccccc3s2)c1O 13401178 KGPASKXXUYTWKE-SSDVNMTOSA-N 444.969 4.545 30 40 IJEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1 13726779 FRHZSGAXZJUFHT-IBGZPJMESA-N 440.908 4.584 30 40 IJEB O=S(=O)(N/N=C\c1c(O)ccc2ccccc12)c1cc(Cl)c(Cl)cc1Cl 17379855 LGOXISZXBYBFGC-NKVSQWTQSA-N 429.712 4.818 30 40 IJEB C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2ccccc2Cl)C1 19014222 GHDQONHFAZALIE-HHHXNRCGSA-N 443.978 4.586 30 40 IJEB O=C1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 19635798 UFEAHRQKPVXONT-OXJNMPFZSA-N 442.471 4.547 30 40 IJEB CCOc1ccccc1N/C=C1\C(=O)c2ccccc2N(Cc2ccccc2)S1(=O)=O 20558915 QQNMXWYVVQEGCO-XQNSMLJCSA-N 434.517 4.572 30 40 IJEB CCCCCCNc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(F)cc1 32828755 IBEWAPORVPNAME-HXUWFJFHSA-N 426.517 4.800 30 40 IJEB Cc1nn(-c2ccccc2)c(C)c1[C@H](OC(=O)COc1ccccc1C#N)C(F)(F)F 72307897 HRAUPMROKJWFDM-NRFANRHFSA-N 429.398 4.586 30 40 IJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccccc1Br 101315444 COGCFMUGYKGCBL-OPURJYLOSA-N 441.325 4.680 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2)cc1 102881910 RVRGINQXCLKIKC-YDJIHCHBSA-N 434.517 4.785 30 40 IJEB CN1CCC[C@@H](COC(=O)Cc2ccc(OCC#N)cc2)[C@H]1c1ccc(C(F)(F)F)cc1 107352944 FRWBENNIVCMOIL-WMZHIEFXSA-N 446.469 4.777 30 40 IJEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)S/C1=N\c1c(C)cccc1C 408910340 KCPAUOMVIVSRNL-CUFOLSQRSA-N 426.538 4.953 30 40 IJEB C=CCc1cc(/C=C2/NC(=O)NC2=O)cc(OCC)c1OCc1ccc(Cl)cc1Cl 408916949 JIVSSOOTNQQDFU-GIJQJNRQSA-N 447.318 4.880 30 40 IJEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(C(C)C)C2=O)cc1OCC 409023790 PUVQRJTZBHZCRW-CXUHLZMHSA-N 426.332 4.857 30 40 IJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)cc1 2055148 OVCXGWGHROAAMG-JOCHJYFZSA-N 425.525 4.559 30 40 IJEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccccc1Br 12403885 KGPHDLFXLRAAQP-QJOMJCCJSA-N 440.326 4.763 30 40 IJEB COc1ccc([C@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccccc5Cl)nc4c32)cc1 13574678 YCCAOZZFNNRGCX-FQEVSTJZSA-N 446.894 4.841 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1cccc(C)c1 14082172 CLVMRCDQUMNINW-UHFFFAOYSA-N 443.916 4.732 30 40 IJEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)n1c(nc3ccccc31)N2 17094794 VOXYSOHGEHNWSM-IQMFZBJNSA-N 426.432 4.953 30 40 IJEB CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 35277637 USBMZCSDSBSSTB-LADGPHEKSA-N 448.563 4.599 30 40 IJEB C=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2c(Cl)cccc2Cl)CC1 38855769 LRCYYFNTMDVVSG-UHFFFAOYSA-N 446.378 4.760 30 40 IJEB COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1OC 96451887 SXENBFICLZFMFM-IVYUTVGYSA-N 441.483 4.886 30 40 IJEB CCOCCN1C(=O)/C(=C\c2ccc(O)c(Br)c2)S/C1=N\c1ccccc1 100383509 AYNIAMRTTOQSLJ-PVTBXJRFSA-N 447.354 4.795 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)nnc1-c1ccccc1OC 103321841 MISXHGDMBRNGFM-IMBTUZDBSA-N 428.602 4.561 30 40 IJEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cccc(C(F)(F)F)c3)o2)cc1 408876575 MLLVWVGZXHNIJT-RPPGKUMJSA-N 429.398 4.612 30 40 IJEB CC(=O)Nc1ccc(-n2c(C)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2C)cc1 409031149 GLJSNZAOCHUCSP-WMDMUMDLSA-N 438.347 4.766 30 40 IJEB COc1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)ccc1O 409304599 LTPOMLUOOKQDMV-UHFFFAOYSA-N 439.393 4.679 30 40 IJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(N2CCCC2)o1 1531217828 SUUWTWSTBLNKNC-QRVIBDJDSA-N 443.345 4.532 30 40 IJEB CCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc(C)c1C 2097234 XOLWAWYZHNGROR-UHFFFAOYSA-N 445.303 4.948 30 40 IJEB OCCN(/N=C/C1=C(c2ccccc2)Oc2ccccc2O1)C(=S)Nc1ccccc1 3223756 QXJUHCITQJFUJC-KOEQRZSOSA-N 431.517 4.504 30 40 IJEB CCOC(=O)[C@@]1(C)C(=N\Nc2ccccc2)/C(=N/c2ccccc2)C(=O)N1c1ccccc1 8856110 GFTJGGHFCYGVKW-JVBMPQAOSA-N 440.503 4.596 30 40 IJEB C=CCOC(=O)COc1ccc2oc(=O)c(-c3ccc(Br)cc3)c(C)c2c1 11866276 BNKJGYIRHIZFIS-UHFFFAOYSA-N 429.266 4.639 30 40 IJEB biogenic Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4)CC3)o2)cc1 12418582 XRXQKKRTFULMGF-IZZDOVSWSA-N 432.911 4.641 30 40 IJEB COc1ccc([C@@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CCC3)c(OC)c1OC 13567849 AGKBYZMWYWNNAU-HNNXBMFYSA-N 441.911 4.893 30 40 IJEB C=CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20231573 MCHNPGSVBDNDHM-DEOSSOPVSA-N 448.563 4.562 30 40 IJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3CN3CCC(C)CC3)C1=O)cn2C 20649004 CEUFLGPMAPDAPH-WYMPLXKRSA-N 432.520 4.741 30 40 IJEB C/C(=N/N(C)C)[C@@H](CN1CCCCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 104296138 HDETYUCEXZKION-LSCQQBDHSA-N 447.579 4.670 30 40 IJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C)c1C 408576169 SGRQJTSUQCPKGR-UHFFFAOYSA-N 441.483 4.792 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OCC)cc3)C(C)=C2C(=O)OCC)cc1 408893251 LMNMUMFRNILERW-QJOMJCCJSA-N 433.504 4.917 30 40 IJEB C#CCOc1c(Br)cc(CNc2ccc(OC)cc2)cc1Br 409112612 FEPFVIZHZKLEBZ-UHFFFAOYSA-N 425.120 4.844 30 40 IJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1[N+](=O)[O-] 2066176 BTFMUFSBPLKRKS-NRFANRHFSA-N 426.513 4.932 30 40 IJEB C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(C)cc2)s1 9330938 VXWWXUJYKNMVQC-INIZCTEOSA-N 439.518 4.501 30 40 IJEB COc1cc([C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CCC3)cc(OC)c1OC 13567917 SUXOSEDWFCZRKH-IBGZPJMESA-N 435.520 4.857 30 40 IJEB NC(=O)Cn1cc(/C=C2\S/C(=N/c3ccccc3)N(C3CCCC3)C2=O)c2ccccc21 15931706 GKRYDDVKKYVKLO-ZQQCWGMFSA-N 444.560 4.673 30 40 IJEB COC(=O)c1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)[C@H](c1ccc(OC)c(OC)c1)N2 16739951 DZJFATLNGOPPGJ-QHCPKHFHSA-N 436.508 4.712 30 40 IJEB CCOC(=O)C1=C(c2ccccc2)OC2=C(C(=O)CCC2)[C@H]1c1ccc(NC(C)=O)cc1 36611764 XLYSRXFNVRETNF-JOCHJYFZSA-N 431.488 4.740 30 40 IJEB CC(Nc1ccc(NC(C)=C2C(=O)CC(C)(C)CC2=O)cc1)=C1C(=O)CC(C)(C)CC1=O 101392097 BNTVNDGSHDJWJH-UHFFFAOYSA-N 436.552 4.975 30 40 IJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3)ccc2O1 102517633 UBIABAWBMUVICY-VAGBDARLSA-N 425.484 4.632 30 40 IJEB Cc1ccc(N/N=C2\C(=O)N(C3CSC3)c3ccc(Br)cc32)cc1Cl 223761989 KYXSVYKZIIQBNV-XLNRJJMWSA-N 436.762 4.689 30 40 IJEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(I)o2)S1 408759782 LLYGRRRRXGCUEZ-GHXNOFRVSA-N 444.681 4.738 30 40 IJEB COC(=O)Cn1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)c2ccccc21 408769381 SKGZQTCGBDBTHZ-GRSHGNNSSA-N 439.924 4.668 30 40 IJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1Br 1440247 COGCFMUGYKGCBL-CCMJGWDWSA-N 441.325 4.680 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1 9358982 AKOXBJRPQSOPJG-NRFANRHFSA-N 443.927 4.742 30 40 IJEB N#CCCN(C(=O)CSc1nnc(-c2ccc(OC(F)F)cc2)o1)c1ccccc1F 9507191 FWDVTFBGOHZBCK-UHFFFAOYSA-N 448.426 4.516 30 40 IJEB C=C(C)COc1ccc2c(C)c(CC(=O)N[C@H](C)Cc3c[nH]c4ccccc34)c(=O)oc2c1 12894344 GTEWXHDHZCQKGI-QGZVFWFLSA-N 444.531 4.828 30 40 IJEB biogenic C=CCn1c(S[C@@H](C)C(=O)N[C@H](C)c2ccc(F)cc2)nnc1-c1ccccc1OC 14085135 SXHIJNJZQMIQTG-CVEARBPZSA-N 440.544 4.637 30 40 IJEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccc(Cl)cc1)n1nc(C(F)(F)F)nc1N2 19960060 NZXXAHVBQIXZPA-PIGZYNQJSA-N 434.805 4.959 30 40 IJEB Cc1c(C#N)c(NC(=O)CN(Cc2cccs2)C2CC2)n(Cc2ccc(F)cc2)c1C 24774296 JTXVFXBEZQRQOB-UHFFFAOYSA-N 436.556 4.829 30 40 IJEB Cc1ccc(/N=C2\C(=O)N(CN3CCN(Cc4ccccc4)CC3)c3ccccc32)cc1C 96585589 IAYXEBWTZVCVRH-OHYPFYFLSA-N 438.575 4.546 30 40 IJEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 102489519 FQBWXBMYQJLFMV-YUAKHZOXSA-N 425.550 4.646 30 40 IJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 102715384 VEMGJBFFOOHGIA-MRJHHRETSA-N 436.439 4.537 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nnc1-c1cc2cccc(OC)c2o1 108100411 WZGJXVMKUKKFED-UHFFFAOYSA-N 434.521 4.925 30 40 IJEB C=CCN(Cc1ccc(C(=O)NCc2ccc(C)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 224477872 VGFREKRXNOUQND-UHFFFAOYSA-N 448.588 4.610 30 40 IJEB O=C1CCCC(OC(=O)c2ccc(Br)o2)=C1Sc1ccccc1[N+](=O)[O-] 3165992 RRDFGIROMJECNW-UHFFFAOYSA-N 438.255 4.864 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)cc1OC 9089536 LOUDKUNXXCZXAG-JOCHJYFZSA-N 433.435 4.626 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccc(Cl)cc1 9289881 LDEJYKLGUSNMHN-ZDUSSCGKSA-N 433.990 4.977 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2ncnc3sccc23)n(Cc2cccs2)c1C 9866580 OSYORVAPKYPXPN-UHFFFAOYSA-N 439.591 4.822 30 40 IJEB C[C@@H](SCc1ccccc1)C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 40140469 JOGJJNAZLPXOAN-CQSZACIVSA-N 426.592 4.962 30 40 IJEB CCCCCCCC1CCC(C(=O)N[C@H](CCSC)C(=O)NCCCOC)CC1 97995688 AMGWTBFTKSRJID-XVAXZDLZSA-N 428.683 4.544 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 102874602 VYDNCOOIQQCEHC-AYWGPLOBSA-N 446.478 4.631 30 40 IJEB Cc1cc(/N=C\c2cccn2-c2cccc(C(=O)O)c2)ccc1I 409099023 POAFVGFWGMGECP-MTJSOVHGSA-N 430.245 4.839 30 40 IJEB Cc1nc2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C/C1=CC[C@@H]2C[C@H]1C2(C)C 2224565 PWPJPCGGMJRMHE-CHCNMSLMSA-N 425.330 4.775 30 40 IJEB Cc1ccc(-n2cnc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2cccc(C)c2)cc1 2399692 ZQJRQQIXUSXKGR-WKULSOCRSA-N 444.498 4.783 30 40 IJEB CC1(C)CC(=O)C2=C(C1)OC(N)=C(S(=O)(=O)c1ccccc1)[C@@H]2c1ccc(Cl)cc1 2513395 COBOQOWNYVCVRR-LJQANCHMSA-N 443.952 4.699 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2)cc1 8818078 QXRKUASQOGUZEZ-FQEVSTJZSA-N 434.517 4.942 30 40 IJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3CN3CCC[C@H](C)C3)C1=O)cn2C 20663682 ALLOFORPFNVPQA-PZLKWIMZSA-N 432.520 4.741 30 40 IJEB N#C[C@H](c1nc2ccccc2nc1NCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 32828664 LYYPDHUTVBKUPK-OAQYLSRUSA-N 448.935 4.934 30 40 IJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(F)cc2)cc1 102368825 SZJLOFZQILOBOZ-LFVOPCPISA-N 438.480 4.696 30 40 IJEB COc1cc([C@H]2C3=C(O)CCCC3=Nc3sc4c(C)c(C#N)c(N)nc4c32)ccc1O 104156091 IGADKNPZGRASEF-KRWDZBQOSA-N 432.505 4.987 30 40 IJEB C#CCOC(=O)/C=C/c1cc(Cl)c(OCc2cccc(Br)c2)c(OC)c1 226336997 XCLAIMVWIPVRAE-BQYQJAHWSA-N 435.701 4.880 30 40 IJEB C=CCc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(OC)c1O 409036839 RRYZJDYFODKVQL-KPKJPENVSA-N 438.352 4.631 30 40 IJEB CCN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)O)cc1 409056877 FACOSIKSDJHJQF-JSDDMWTDSA-N 431.857 4.570 30 40 IJEB COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccc(C)cc1Cl 2792574 FYPUZHPBWSDBJM-NUGSKGIGSA-N 438.887 4.936 30 40 IJEB Cc1cccc2oc(-c3cc(/N=C/c4cc([N+](=O)[O-])cc([N+](=O)[O-])c4O)ccc3O)nc12 3114301 AEXAWZITFBCJCE-LSHDLFTRSA-N 434.364 4.781 30 40 IJEB Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc(O)cc2)c1 9969624 SVWUVFBDHGEBNF-XMMPIXPASA-N 427.500 4.830 30 40 IJEB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)N(CCC#N)Cc3ccco3)n2n1 12524785 RKEKWUIUMNLNAN-UHFFFAOYSA-N 445.548 4.641 30 40 IJEB N#Cc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@@H]2CCCO2)c(F)c1 14707573 CCDAKJKEPMCROS-KRWDZBQOSA-N 433.512 4.908 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@@H]2c2ccc(N(CC)CC)cc2)cc1 16742389 KZBMBBINTITJFM-XMMPIXPASA-N 446.547 4.862 30 40 IJEB COc1ccc(C/N=C(\C)c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1 18088312 FCVZWQYRDUOGER-BRJLIKDPSA-N 446.454 4.812 30 40 IJEB CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(N2CCN(Cc3ccccc3)CC2)n1 19820534 AQKKYJNUARFOTD-UHFFFAOYSA-N 435.984 4.713 30 40 IJEB Cc1cc(C)cc(/N=C2\C(=O)N(CN3CCN(c4ccccc4F)CC3)c3ccccc32)c1 103606735 WTQFWBTUUIUMTB-WCTVFOPTSA-N 442.538 4.690 30 40 IJEB CCOc1ccc(/C=N/c2ccc(C(=O)OC)c(Cl)c2)cc1I 408905238 VQVRHHFSBDTFPY-KEBDBYFISA-N 443.668 4.881 30 40 IJEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3cc(C(=O)O)ccc3C)N(C)C2=O)cc1 408953412 PKELWERRZIXASO-NGZUUMTHSA-N 447.516 4.726 30 40 IJEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(Cl)cc1OC 409175243 ZHKGDWZMZVJULQ-DJKKODMXSA-N 428.897 4.855 30 40 IJEB CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409408215 WYDHCDODCJWUCG-UHFFFAOYSA-N 448.866 4.906 30 40 IJEB C=C(CCC(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 1534690794 HWOMUBPXMLHCPP-PNUCMTRGSA-N 442.596 4.876 30 40 IJEB Cc1csc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)n1 8396260 SYYLOQVPDMIKSO-UHFFFAOYSA-N 426.663 4.763 30 40 IJEB N#CCOc1ccc(Br)cc1/C=C1/S/C(=N\c2ccccc2Cl)NC1=O 8399745 XHRXFYNXLQEAGP-MHWRWJLKSA-N 448.729 4.896 30 40 IJEB N#Cc1ccccc1NC(=O)CSc1nc2cc([N+](=O)[O-])ccc2n1-c1ccccc1 9129983 XXWZCIBAMFKIDV-UHFFFAOYSA-N 429.461 4.536 30 40 IJEB Cc1cc(C)nc(N/C(=N/C(=O)c2ccccc2)NCCc2c[nH]c3ccc(Cl)cc23)n1 14671527 RGHAIGFRJJLTFK-UHFFFAOYSA-N 446.942 4.669 30 40 IJEB S=C(N/N=C/c1c[nH]c2ccc(Br)cc12)NC12CC3CC(CC(C3)C1)C2 16919525 VBXZOWFQIIWSGX-FOKLQQMPSA-N 431.403 4.697 30 40 IJEB COc1cc2c(cc1/C=C1/S/C(=N/c3ccccc3)N(Cc3ccco3)C1=O)OCO2 17719664 DDHJLFHPQQLAAL-SENGRVHDSA-N 434.473 4.821 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(C(=O)c2ccccc2)C1 19015918 WPAFMJRDXFZFMS-MUUNZHRXSA-N 442.534 4.870 30 40 IJEB O=C1C(Cl)=C(N2CCN(Cc3c(Cl)cccc3Cl)CC2)C(=O)c2ccccc21 19867972 CFCLDGKMYHFYKI-UHFFFAOYSA-N 435.738 4.641 30 40 IJEB CN1/C(=C\C(=O)COC(=O)Cc2coc3cc4c(cc23)CCC4)C(C)(C)c2ccccc21 32957456 KJZJWPDQTTVAFM-QFEZKATASA-N 429.516 4.888 30 40 IJEB N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1N1C(=O)c2ccccc2S1(=O)=O 36612747 IHGWHYOMSIFPKQ-UHFFFAOYSA-N 437.480 4.636 30 40 IJEB COc1ccc2[nH]c(C)c(C(=O)C3=Cc4cc(OC)c(OC)cc4CC(C)(C)N3C)c2c1 62001575 XWAPTNKFGVKRBD-UHFFFAOYSA-N 434.536 4.992 30 40 IJEB biogenic C=CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 101294425 NETXJSACVRRLNH-MRJHHRETSA-N 446.528 4.951 30 40 IJEB CCOc1cc(/C=N/O)cc(I)c1OCc1ccccc1Cl 110220292 CJBADFXOVRIVCJ-DJKKODMXSA-N 431.657 4.730 30 40 IJEB C=CCc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)cc(OC)c1O 408808292 FJIMXNDGNLRUEI-UHFFFAOYSA-N 431.921 4.554 30 40 IJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1cccc(F)c1 408930515 YAPPTNPVMLIQNA-JTNUTMTLSA-N 434.920 4.989 30 40 IJEB COCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(O)c(Cl)c2)C2=C1CCCC2=O 409035331 PLUVQZMFKDOHKV-UHFFFAOYSA-N 436.335 4.759 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc(F)c3)c(OCC)c2)C1=O 409130392 HPNIUSYSVMOMGF-WOJGMQOQSA-N 430.863 4.536 30 40 IJEB Cc1ccc(C(=O)N2N=C(c3ccccc3)C[C@@]2(O)C(F)(F)C(F)(F)C(F)(F)F)cc1 9553773 KBKGHPVBXZTJRC-QGZVFWFLSA-N 448.338 4.767 30 40 IJEB COc1cc(C#N)ccc1O[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 9584443 TWMZGNCXXUBSMJ-NRFANRHFSA-N 437.839 4.887 30 40 IJEB O=C(N/C=N/OCc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 12956378 KFXMAKNDENBWOW-UHFFFAOYSA-N 435.094 4.515 30 40 IJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(Br)cc1)n1ncnc1N2 18197383 NWQJJNNLGPNSBI-KPZWWZAWSA-N 427.327 4.518 30 40 IJEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)N2CC[C@H]3CCCC[C@@H]3C2)c1 25053143 WTKGAESWEAUWPB-WOJBJXKFSA-N 433.577 4.941 30 40 IJEB N#Cc1ccc2[nH]cc(C(=O)/C=C3/SC(=S)N(c4ccc5ncsc5c4)C3=O)c2c1 77024405 ADODDTOAYZXLGG-FBCYGCLPSA-N 446.538 4.781 30 40 IJEB Cc1nc2ccccc2c(C)c1CC(=O)Nc1c(I)cccc1C#N 89568316 BKOTVUUVGDMZCA-UHFFFAOYSA-N 441.272 4.509 30 40 IJEB COc1cc(Br)c(O)c(/C=N/c2ccc(I)cc2)c1 100318575 YEGUXACQYYWFJB-CAOOACKPSA-N 432.055 4.519 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 104185309 NWPZJKBQMUZBSZ-WOOAAIBNSA-N 433.533 4.770 30 40 IJEB N#Cc1ccccc1Cn1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc21 408820124 VIQNIAIRFVJODU-DHRITJCHSA-N 440.419 4.824 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)o1 409326254 JAZQMLDZPBWTLW-AWEZNQCLSA-N 443.345 4.748 30 40 IJEB Cc1ccc(S(=O)(=O)OCCCCCC2CCN(C(=O)OC(C)(C)C)CC2)cc1 642882025 VDCVKVXHTODNRM-UHFFFAOYSA-N 425.591 4.908 30 40 IJEB O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)cc1 8985045 NAUVHQRCTDAYDB-FDHBPBSMSA-N 445.500 4.550 30 40 IJEB COc1ccc(/C(C)=N\Nc2nc(-c3ccc(OC)c([N+](=O)[O-])c3)cs2)cc1OC 13552918 BKLOXMXYQSZWIV-UUYOSTAYSA-N 428.470 4.580 30 40 IJEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccs1)c1c([nH]n(-c3ccccc3)c1=O)N2 18200004 KDNAWTGAAHCLQE-SZNDQCEHSA-N 429.501 4.778 30 40 IJEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@H](C)C3)C1=O)cn2C 28182455 VKYHRZAQGUHHKK-RDTXPLOBSA-N 446.547 4.987 30 40 IJEB COc1c2c(cc3c1[C@H](CC(=O)c1cccc(C#Cc4ccccc4)c1)N(C)CC3)OCO2 36636073 VGIVXYWLJJYBAP-QHCPKHFHSA-N 439.511 4.626 30 40 IJEB CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OCC 409055989 FSUMUQQOJVLJQA-ZSICUCBDSA-N 440.521 4.806 30 40 IJEB C=C[C@H](C)N1C(=O)S/C(=C\c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C1=O 409389555 BZHAXBVSTFRQMX-GNKPEBMXSA-N 436.489 4.680 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2F)nc2sc3c(c2c1=O)CC[C@@H](C)C3 1096615 CCSDTUPDIILIBZ-CYBMUJFWSA-N 443.569 4.639 30 40 IJEB CCOc1ccc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 4067374 HSQCTYYAVWBSLW-RUZDIDTESA-N 447.531 4.675 30 40 IJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccccc2F)no1 9312678 GGJSGGHKRZVXFJ-OAQYLSRUSA-N 436.439 4.692 30 40 IJEB C=CCOc1ccccc1CN(CCc1ccccc1)C(=O)c1cccc(S(C)(=O)=O)c1 9713935 BSTMDNNRPNZLNZ-UHFFFAOYSA-N 449.572 4.540 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccc(F)cc1 13687223 RKSGHQHWRMZWLE-UHFFFAOYSA-N 426.513 4.824 30 40 IJEB C/C(=N\N=C1\S[C@H](CC(=O)O)C(=O)N1c1ccc(C)cc1)C12CC3CC(CC(C3)C1)C2 100032613 ZVWUJLFIMHZQIL-KXGJPJIPSA-N 439.581 4.866 30 40 IJEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccc(F)cc2)/C1=C(\O)c1ccco1 102925149 BCAHCUHTZCJDMV-GHNGSUTGSA-N 438.411 4.794 30 40 IJEB C=CCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408844840 POMCKACLEGIJMF-HSZRJFAPSA-N 445.515 4.782 30 40 IJEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3)C2=O)cc1Cl 408883818 RBWSBJMVUSEEGT-WQRHYEAKSA-N 446.887 4.719 30 40 IJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 9360368 SPYOILOBRATIJX-XMMPIXPASA-N 442.515 4.895 30 40 IJEB C=CCNC(=S)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1 9373503 KIDNZDVEGQWVNP-UHFFFAOYSA-N 443.566 4.583 30 40 IJEB C[C@@H](ON=C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccc(F)c(Cl)c1 25151028 OPNYTXWPTIFXLV-CQSZACIVSA-N 432.883 4.507 30 40 IJEB CC(=O)n1nc([C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c(Cl)c1C 95708088 PXWJEUPUHTVPSU-ZETCQYMHSA-N 442.612 4.997 30 40 IJEB COc1cc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccc2)ccc1O 102569491 MTZCFYLGVZCCCQ-MRJHHRETSA-N 435.863 4.681 30 40 IJEB N#Cc1c(N)nc(SCc2ccc(Br)cc2)nc1Cc1cccc(F)c1 223677749 OETRGNRQYOQZAH-UHFFFAOYSA-N 429.318 4.715 30 40 IJEB C=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC(=NO)[C@H](O)C(C)(C)C1=C(O)C3=O 263612352 YCEMGWZWJDRECV-QIWNMTBGSA-N 441.568 4.523 30 40 IJEB C#CCOc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1 408760490 ZNRZHICHBSHKJC-PDGQHHTCSA-N 441.350 4.970 30 40 IJEB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC#N 408809932 JOTGEXVOXOUWLQ-WJDWOHSUSA-N 445.294 4.601 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)ccc1OCc1ccccc1Cl 409406037 PRLJAXJIPOBNIK-MFRYECHYSA-N 441.314 4.713 30 40 IJEB C=CCSc1nnc2c(n1)O[C@H](c1ccc(OCC)c(C)c1)N(C(C)=O)c1ccccc1-2 2113935 HZQHJOZNHNCOCJ-HSZRJFAPSA-N 448.548 4.968 30 40 IJEB C=CCN(C(=O)CSc1nnc(C2CC2)n1C1CC1)c1nc(-c2ccccc2)cs1 8750320 WTXIDIBVCFDFLU-UHFFFAOYSA-N 437.594 4.925 30 40 IJEB N#C[C@@H](c1nc2ccccc2nc1NCC1CCCCC1)S(=O)(=O)c1ccc(F)cc1 8879615 RESGMOYIUBVHQO-NRFANRHFSA-N 438.528 4.800 30 40 IJEB Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(C#N)cc4)cc3)sc2c1 9584321 UKZHNNWQHNPZAT-UHFFFAOYSA-N 427.485 4.939 30 40 IJEB C=CCc1cc(C(=O)N[C@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)ccc1OC 12238681 QWFQAFZBVYILEW-QFIPXVFZSA-N 428.536 4.719 30 40 IJEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccc(F)cc3)c([N+](=O)[O-])c2)c(C)c1 12529136 RUDZGBSUMFLRHZ-YDZHTSKRSA-N 442.472 4.598 30 40 IJEB Cc1ccc([C@@H](CNc2oc(COc3ccc(C)cc3C)nc2C#N)N2CCOCC2)cc1 35671822 FOOFAMWWOCBJBJ-HSZRJFAPSA-N 446.551 4.536 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(C)cc1 409294773 PFASDNRJDNUOJN-UHFFFAOYSA-N 435.325 4.703 30 40 IJEB O=c1c2[nH]c3ccc(Br)cc3c2ncn1/N=C/c1ccc(Cl)cc1Cl 2279745 OPQWTHNFYGARTA-QPJQQBGISA-N 436.096 4.829 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1ccc(Cl)cc1 2658116 USEBHHPXLHIXOR-UHFFFAOYSA-N 447.879 4.563 30 40 IJEB C=CCc1cccc2cc(C(=O)Nc3sc4c(c3C(=O)OCC)CCCC4)c(=O)oc12 6599746 REGAAMQOVILHBE-UHFFFAOYSA-N 437.517 4.891 30 40 IJEB COc1cc([C@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CCC3)OCCCO5)ccc1O 12889583 FAHNBDJIIUEDEA-LJQANCHMSA-N 445.515 4.566 30 40 IJEB biogenic C=CCOc1cccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)c1 13566829 ZZFKKVVWBQBPAH-DEOSSOPVSA-N 434.517 4.871 30 40 IJEB CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](COc3ccc4ccc(=O)oc4c3)C(C)=CC(=O)[C@@H]2C1(C)C 15054101 TXEAVXYHQMQTHQ-DBSKKGOSSA-N 438.520 4.691 30 40 IJEB biogenic O=C1C(c2ccc(C(F)(F)F)cc2)=C(N2CCN(c3ccccn3)CC2)c2ccccc21 20530778 GOTXQLILOHDWNH-UHFFFAOYSA-N 435.449 4.987 30 40 IJEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccc(C)cc2)s1 102678748 WOHLZVRUMHOYLT-HVESIFNPSA-N 437.546 4.503 30 40 IJEB C=CCN(c1ccc(OC)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 224883156 MNUJCYKKPKVEEP-UHFFFAOYSA-N 446.750 4.501 30 40 IJEB CC(=O)Oc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1Br 408759467 FOANOGLIXWYJSL-YVLHZVERSA-N 431.311 4.574 30 40 IJEB COc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1OC 408895381 HFQPFCJIIGFJBV-UHFFFAOYSA-N 446.341 4.510 30 40 IJEB C=CCn1c(SCC(=O)NCC2CCCCC2)nc2scc(-c3ccco3)c2c1=O 3378044 STISVSRVBKLOMY-UHFFFAOYSA-N 443.594 4.693 30 40 IJEB CCOc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(-c4ccc(C)cc4)o3)NC2=O)cc1 11565537 GGLNFYLMGVOIOV-BHSKHCGUSA-N 433.533 4.818 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccs1 17198455 ZWORDRTYEPIPMN-OAQYLSRUSA-N 443.565 4.706 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(Cl)cc2)cc1F 26459057 RMEXJMUVHJDQLZ-FQEVSTJZSA-N 441.842 4.859 30 40 IJEB COc1ccc(C(=O)Oc2ccc(/C=C3/C(=O)ON=C3c3ccc(Cl)cc3)cc2)cc1 33735557 GRFZRVYCVHWBOB-KGENOOAVSA-N 433.847 4.912 30 40 IJEB CC(C)(C)C(=O)[C@@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12 35895304 MSPDTUAHYIXVPH-FDFHNCONSA-N 426.476 4.737 30 40 IJEB 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(-c2ccc(Cl)cc2Cl)o1 100231506 KAVJCDIIBKZEAM-NLFZSMPOSA-N 427.287 4.640 30 40 IJEB CCn1c(S/C(=C\c2cccc(OCC#N)c2)C(=O)O)nnc1-c1ccc(Cl)cc1 408633287 MIILCBGHGAQWBO-AQTBWJFISA-N 440.912 4.739 30 40 IJEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1c(C)n(CC#N)c2ccccc12 409035194 OYQUXYSPJRZTOF-LCYFTJDESA-N 444.363 4.975 30 40 IJEB C=CCn1cc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)c2ccccc21 409290249 RUWSOEAUIDDLSR-UHFFFAOYSA-N 435.325 4.744 30 40 IJEB C=CCOc1cccc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)c1 409334201 VCKGVJMCWUINOW-LDADJPATSA-N 444.965 4.759 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(CC)c1C 1531311700 BEXVCKDPXVATCB-ZXCVBSDHSA-N 429.362 4.993 30 40 IJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC#N 1531382927 SRQWESMWIBBHOI-JFLMPSFJSA-N 444.878 4.510 30 40 IJEB Cc1nc2n(/N=C/c3ccc([N+](=O)[O-])cc3)c3ccccc3n2c1C(=O)c1cccs1 972438 PGMKIGRNAFDAAM-YDZHTSKRSA-N 429.461 4.680 30 40 IJEB C=CCSc1nnc2c(n1)O[C@@H](c1ccc(OCC)c(C)c1)N(C(C)=O)c1ccccc1-2 2113933 HZQHJOZNHNCOCJ-QHCPKHFHSA-N 448.548 4.968 30 40 IJEB Cc1[nH]n(-c2ccccc2)c(=O)c1[C@@H](c1cccc(OCc2ccccc2)c1)C(C#N)C#N 2297529 RQECDDZZWYDKRN-SANMLTNESA-N 434.499 4.848 30 40 IJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)ccc1OC 3146443 NRDABOCYWWTPDD-QFIPXVFZSA-N 427.541 4.651 30 40 IJEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)n1 9244718 KUARSDGDROPPOS-KRWDZBQOSA-N 433.514 4.508 30 40 IJEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)n1 9244719 KUARSDGDROPPOS-QGZVFWFLSA-N 433.514 4.508 30 40 IJEB Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4cccc(Cl)c4)CC3)o2)cc1 12418579 CLCJQWZEVXMUNW-MDZDMXLPSA-N 432.911 4.641 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)nnc1-c1ccccc1OC 12602108 MISXHGDMBRNGFM-NTDBWNAOSA-N 428.602 4.561 30 40 IJEB O=C(O)c1ccc(Cl)c(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c1 15018747 OMZFSIYFWAAZHV-AWQFTUOYSA-N 430.760 4.561 30 40 IJEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3CN3CCC(C)CC3)C1=O)cn2C 28182416 CEUFLGPMAPDAPH-MSXFZWOLSA-N 432.520 4.741 30 40 IJEB O=C(COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)Nc1cccc(Cl)c1 28215659 JTZXMRBLNHVKRJ-ZVHZXABRSA-N 438.940 4.678 30 40 IJEB N#Cc1c(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCC3)sc2c1CCCC2 33731024 AOJKYCXGFOCOPQ-UHFFFAOYSA-N 438.500 4.527 30 40 IJEB N#Cc1cccc(-c2c[nH]c(CNC(=O)c3csc(-c4ccc(Cl)s4)n3)n2)c1 89780866 YEKUDMGUMNCXRX-UHFFFAOYSA-N 425.926 4.717 30 40 IJEB Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c(C)c1 100822211 XUOYNSRRHVNEPG-QYQHSDTDSA-N 434.492 4.813 30 40 IJEB CC(=O)c1ccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3cccs3)cc2)cc1 101626026 LATACXPLQZWKJC-OUKQBFOZSA-N 426.519 4.560 30 40 IJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(F)cc3)ccc2O1 102649594 NQRSFWNHGCQANF-YMMFOPJESA-N 443.474 4.771 30 40 IJEB CCOC(=O)C1=C(C)N=C2SC=CN2[C@@H]1c1ccc(OCc2ccccc2C#N)cc1 108025995 RBSBULPVJHKURT-JOCHJYFZSA-N 431.517 4.905 30 40 IJEB C=CCOc1ccccc1/C=C(\Sc1nnc(-c2cc(OC)cc(OC)c2)o1)C(=O)O 408635053 YHSJRWMDKIZMKA-UNOMPAQXSA-N 440.477 4.536 30 40 IJEB CCn1c(N/N=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3OC)c2C)nc2ccccc21 408692472 NDSIAJMGSSYJHP-ZVHZXABRSA-N 432.484 4.827 30 40 IJEB COc1cc(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)cc(Br)c1OC 408723828 SHWKNFVCMVMLNI-LICLKQGHSA-N 447.354 4.975 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CCc3ccccc3)C2=O)cc1OC 409007964 SXZLOWWZMBHNGO-RGEXLXHISA-N 427.909 4.640 30 40 IJEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(Cl)cc2)n1Cc1ccco1 9582896 WNOBXPVBISZUSW-UHFFFAOYSA-N 449.923 4.842 30 40 IJEB N#CCCN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)c1ccc(F)cc1 9712040 DUGBSADGDJGMJC-UHFFFAOYSA-N 427.530 4.520 30 40 IJEB COc1ccc2[nH]c3c(=O)n(/N=C/[C@H](C)Cc4ccc(C(C)(C)C)cc4)c(O)nc3c2c1 17112224 HAINSANGAJRNQK-NXYZXBHKSA-N 432.524 4.602 30 40 IJEB C/C(=N/NC(N)=S)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C 17215989 ZVFXINFRSPHLAD-MYYYXRDXSA-N 432.578 4.528 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)cc1 59535774 XOMUFBHKQWCZNR-VXLYETTFSA-N 431.202 4.972 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1 224469642 RZALEZRKTLCUOD-UHFFFAOYSA-N 440.952 4.969 30 40 IJEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4cc(C(=O)O)ccc4C)o3)S2)cc1 408965292 VIKKNHGOEMEWNH-UDWIEESQSA-N 434.473 4.853 30 40 IJEB COc1cc([C@@H]2CC(=O)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 1427539 KMPINJKHPMTKGB-FQEVSTJZSA-N 448.563 4.710 30 40 IJEB C=C(Br)Cn1c([C@@H]2CC(=O)N(c3ccc(OCC)cc3)C2)nc2ccccc21 1447764 POAHPOZFYMDSPC-MRXNPFEDSA-N 440.341 4.864 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Oc2ccccc2)c1 8985994 RSZFFZKWZURBAV-QFIPXVFZSA-N 433.460 4.687 30 40 IJEB Cc1cc(C)c(N/N=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)c(C)c1 9731064 CGIAYRGXJQTGIZ-RWEWTDSWSA-N 427.464 4.739 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2ncnc3sccc23)n(-c2cccc(F)c2)c1C 9866573 JGLZVAAIZWJBHI-UHFFFAOYSA-N 437.525 4.840 30 40 IJEB C=C(C)COc1ccc2c(C)c(CCC(=O)Nc3ccc4oc(=O)ccc4c3)c(=O)oc2c1 12896680 MFPGXARIFRRLBL-UHFFFAOYSA-N 445.471 4.734 30 40 IJEB biogenic CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N 408930322 VJEDPOOTJBJLKY-WWWHKXPLSA-N 441.940 4.721 30 40 IJEB N#Cc1ccccc1COc1ccccc1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O 409085288 ZCBRHLYIKFDHFV-GFIJVFARSA-N 436.558 4.517 30 40 IJEB CN(C)c1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 409172711 GUNOGZUOCUJGCB-VCHYOVAHSA-N 442.338 4.623 30 40 IJEB Cc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc2n1CC(=O)O 409290355 SHSMMSQOWGTEQK-UHFFFAOYSA-N 442.519 4.674 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(CC)c1C 1531249795 XFSWDTVCAADHHS-YDZHTSKRSA-N 429.362 4.822 30 40 IJEB CC(C)CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 937283 CGLHZYDKWVIUFQ-LJQANCHMSA-N 448.592 4.980 30 40 IJEB C=CCn1c(SCC(=O)NC2CCCCCC2)nc2scc(-c3ccco3)c2c1=O 2628872 STKIRNIXNXNEGE-UHFFFAOYSA-N 443.594 4.835 30 40 IJEB C#CCOc1ccc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2cccc(C)c2)cc1OC 13995339 RJGDGDDDFRFOAS-SBUREZEXSA-N 447.560 4.673 30 40 IJEB CCN(CC)c1ccc([C@H]2C3=C(C[C@H](c4cccs4)CC3=O)Nc3[nH]nc(O)c32)cc1 18196493 QKSGMPBKCRYXNI-YWZLYKJASA-N 434.565 4.981 30 40 IJEB CCOc1ccc2nc(NCCNC(=S)Nc3ccccc3Cl)c(C#N)cc2c1 20151334 ITWVPQFUYCVHIB-UHFFFAOYSA-N 425.945 4.557 30 40 IJEB Cc1cc(N(CCC#N)C(=O)COC(=O)c2csc(-c3ccsc3)n2)ccc1Cl 22069054 IRKUYSNBBRCLSJ-UHFFFAOYSA-N 445.953 4.937 30 40 IJEB COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccco3)C4)C2=O)c1OC 54333090 VTTBXPYVNMIJGU-NHDPSOOVSA-N 433.460 4.574 30 40 IJEB biogenic COc1cc(C)c(/C=C2\SC(=Nc3ccccc3)N(C[C@@H]3CCCO3)C2=O)cc1OC 408548704 LLUCWIJWTDIUQI-YDAWQLKJSA-N 438.549 4.795 30 40 IJEB Cc1ccc(NC(=O)COc2ccc(/C=N/Nc3ccc(C(F)(F)F)cn3)cc2)cc1 409088406 LMZKVUGXNZKBEP-KKMKTNMSSA-N 428.414 4.872 30 40 IJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)c1 409371236 HDRJYRYDYZGYKF-VCHYOVAHSA-N 446.887 4.719 30 40 IJEB CCOc1cc(/C=N/n2cn[nH]c2=S)ccc1OCc1ccc(Br)cc1 6507639 XUDPZVCUGZXBBG-UFFVCSGVSA-N 433.331 4.563 30 40 IJEB COCCN1C(=O)/C(=C/c2cc(Cl)c(OC)c(OC)c2)S/C1=N\c1ccccc1 8400500 UCQDLXHUUUKMCC-GTTZXGSRSA-N 432.929 4.608 30 40 IJEB CCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OCC)c1 8921313 ICPACPLKUJMXTO-FOKLQQMPSA-N 426.369 4.789 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)c2c[nH]c3ccccc23)nnc1[C@H]1COc2ccccc2O1 9056297 QELPYBVBDBHTLZ-QVKFZJNVSA-N 446.532 4.821 30 40 IJEB Cn1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccn3)C3=C2C(=O)CC(C)(C)C3)cn1 9477837 APCTUQJFMYGPLA-UHFFFAOYSA-N 430.552 4.705 30 40 IJEB C=CCn1c(SCc2nc(CC(C)C)no2)nnc1-c1ccc(Br)cc1 12765948 IUDKUYJQVPFGTP-UHFFFAOYSA-N 434.363 4.767 30 40 IJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c3ncsc23)cc1 16890279 GKPXKECRDRDACN-UHFFFAOYSA-N 447.969 4.565 30 40 IJEB COc1cccc(/N=C2\Sc3nc4cc5c(cc4cc3CN2C[C@@H]2CCCO2)OCO5)c1 35315381 MHAVYPIRFFCSFP-LYEHZDMLSA-N 449.532 4.747 30 40 IJEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc(C)cc2)=N1 57401812 RERHVHRFDWDFBO-UHFFFAOYSA-N 428.945 4.570 30 40 IJEB COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)ccc1O 102801397 MHRSCWLCSGGACG-MRJHHRETSA-N 435.863 4.681 30 40 IJEB CCCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 409062214 PYTWQXQWUPNNQF-ZSICUCBDSA-N 440.521 4.806 30 40 IJEB CC[C@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409282110 OTPDJAIPXAGOCA-ZDUSSCGKSA-N 444.329 4.536 30 40 IJEB O=C(Nc1cccc(C#Cc2ccccc2)c1)N1CCC[C@@H](c2nnc3n2CCCCC3)C1 539181983 KDUHWNMFOMNLQQ-HSZRJFAPSA-N 439.563 4.816 30 40 IJEB CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 937293 CMYRDBALZSJNJN-FZKQIMNGSA-N 434.565 4.733 30 40 IJEB Cc1ccc(/C=C/c2nc(C#N)c(N3CCN(C(=O)c4ccccc4Cl)CC3)o2)cc1 12418576 ZIDNMYXBVSZOEV-ZHACJKMWSA-N 432.911 4.641 30 40 IJEB COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3cc(Cl)cc(Cl)c3)S2)cc1 13879910 MAVJUTIQWWZHJQ-LTUQMTLXSA-N 438.336 4.592 30 40 IJEB COc1cc(OC)cc(-n2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)c1 67258633 VWZPKIKDBRTGIG-UHFFFAOYSA-N 429.501 4.567 30 40 IJEB Cc1ccc(/N=C2\C(=O)N(CN3CCC(C)CC3)c3ccccc32)cc1Br 100153271 HDQQRASRYKBOES-FLFQWRMESA-N 426.358 4.914 30 40 IJEB O=C1C(=O)N(c2nccs2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069953 DIDIEVUXBIJBPG-IBOXJLQUSA-N 441.306 4.532 30 40 IJEB CCN(CC)c1ccc(/C=C2\CCC(/C=N/Cc3ccncc3)=C2N2CCOCC2)cc1 101351518 HVMKTNUVAYZHMS-GACOLRLESA-N 430.596 4.962 30 40 IJEB COC(=O)c1ccccc1-c1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)o1 1531385681 QSHYTEVBNSLNKF-OGLMXYFKSA-N 449.466 4.992 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccc(F)cc2)cc1 1014189 RYERKEZQRVCIEU-XMMPIXPASA-N 435.495 4.936 30 40 IJEB C/C(=N\Nc1ccc(Cl)c(Cl)c1)c1ccc(S(=O)(=O)NCc2ccco2)cc1 9662029 TWEJXWWFVUGFMF-YDZHTSKRSA-N 438.336 4.901 30 40 IJEB N#Cc1c(NC(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)sc2c1CCCC2 11347262 NNRMNMNGFXXIIR-UHFFFAOYSA-N 435.534 4.761 30 40 IJEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CNCCC(=O)OC 12660241 YZOYYAGAGOZILB-ZNXSLFQVSA-N 445.600 4.817 30 40 IJEB biogenic C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C 14133412 WVWGYVKJHFENCB-UHFFFAOYSA-N 440.544 4.784 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2)o1 14152766 MVZQCNJRVSFCOF-UHFFFAOYSA-N 435.292 4.558 30 40 IJEB Cc1ccc(Cc2nc(SCc3ccc(Br)cc3)nc(N)c2C#N)cc1 223673390 MZUQWWUEUDBEEV-UHFFFAOYSA-N 425.355 4.885 30 40 IJEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3cccc(Cl)c3)c2)SC1=S 408571229 AKYFKBKEMCMVBP-WQRHYEAKSA-N 444.965 4.745 30 40 IJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OC(C)C 409059771 OFDAHZLEXDIPHA-PGBYLALNSA-N 440.521 4.805 30 40 IJEB N#Cc1ccsc1NC(=O)CSc1nnc(COc2ccccc2Cl)n1C1CC1 8922445 FTUNOXDCWHPKMT-UHFFFAOYSA-N 445.957 4.509 30 40 IJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1cccs1 20503252 TUCYXGDMSVKZIN-XMMPIXPASA-N 433.533 4.638 30 40 IJEB N#CC1(NC(=O)CN2CCC[C@@H]2c2nc(-c3ccccc3C(F)(F)F)c[nH]2)CCCCC1 72308670 KEZSWQGOBSKYFI-LJQANCHMSA-N 445.489 4.575 30 40 IJEB FC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)I 95681792 LCUJIKCXBBVFQF-UHFFFAOYSA-N 427.954 4.821 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccnc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 100648415 MUERKKKJXRTXSK-SBUREZEXSA-N 442.544 4.538 30 40 IJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccs3)ccc2O1 102771530 JOPBGYFRAMTGQV-LEQIOXTRSA-N 445.540 4.736 30 40 IJEB COc1cc(/C=C2/SC(=Nc3cccc(Cl)c3)NC2=O)cc(Br)c1O 408748256 AXRFGQXYBABCNQ-VGOFMYFVSA-N 439.718 4.708 30 40 IJEB Cc1cc(C(=O)O)ccc1N=C1S/C(=C\c2ccc(N3CCCCC3)cc2)C(=O)N1C 408959776 FSLQAXORHPWTQS-AQAUNXFGSA-N 435.549 4.917 30 40 IJEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 409076513 BBPNHMRNLVNCGT-CIAFOILYSA-N 438.352 4.963 30 40 IJEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc(F)cc1 409362733 SQKDPKDCTSOFPE-UHFFFAOYSA-N 446.548 4.907 30 40 IJEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(C)c(C)c3)c2)SC1=S 409378898 TZIAGKVJGVNBJI-MOSHPQCFSA-N 438.574 4.708 30 40 IJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(O)cc3)sc2c1 796059 FVMDWRLTKIQZPO-LJQANCHMSA-N 432.457 4.686 30 40 IJEB COc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3N2)cc1 3010974 WWECYCCQMOLQFC-PKOBYXMFSA-N 441.413 4.676 30 40 IJEB O=C1/C(=C/c2ccccc2Br)Oc2c1ccc1c2CN(Cc2ccccn2)CO1 9421881 UQWNRHHEMPKNOD-NHDPSOOVSA-N 449.304 4.812 30 40 IJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(Cl)c1 12385042 MDBKIYPUZYYUMY-VYAXVDJTSA-N 426.900 4.580 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(F)cc3)cnn1[C@H]2c1ccccc1 44859147 AUCRODUSRYPWJN-QFIPXVFZSA-N 430.483 4.933 30 40 IJEB C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2cc(Cl)ccc2Cl)=N1 57401768 NZJVRROEFISUGO-UHFFFAOYSA-N 449.363 4.915 30 40 IJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C 102268747 RQPIDVMMBMEIPJ-JTDSTZFVSA-N 449.020 4.730 30 40 IJEB N#Cc1c(N)nc(SCc2ccc(Br)cc2)nc1COc1ccccc1 223681670 ULZQPUQVLVMTAW-UHFFFAOYSA-N 427.327 4.564 30 40 IJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCc2ccccc2)cc1 409280601 KQLUQXFDUGQIOQ-UHFFFAOYSA-N 448.320 4.929 30 40 IJEB O=[N+]([O-])c1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 6473844 YHZNZQVOZOVOAI-HZHRSRAPSA-N 426.440 4.713 30 40 IJEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1OC 8992683 SIUCQOFLLIPVQT-WAIKUNEKSA-N 432.476 4.664 30 40 IJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9353843 LQVKOKGJLPCSSW-HSZRJFAPSA-N 446.478 4.788 30 40 IJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccco2)c1 9461780 ODYFPLWTGGXOIO-FQEVSTJZSA-N 446.484 4.989 30 40 IJEB C=CCn1c(CSc2ccccc2)nn(CC(=O)Nc2cccc(OC)c2)c1=S 16768736 MYDIBQPZTUKEKH-UHFFFAOYSA-N 426.567 4.540 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(Cl)c2)cc1F 26459046 QKXLHFHDXHWXBX-FQEVSTJZSA-N 441.842 4.859 30 40 IJEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCc2ccccc2F)cc1 32828967 AOZYDOWUPCGTMU-QFIPXVFZSA-N 446.507 4.728 30 40 IJEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)[C@@H]1C[C@H]31 222325603 KAVJCDIIBKZEAM-LUCXDJDTSA-N 427.287 4.640 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1OCC 409065491 MEEKQEWIHDCHGD-LICLKQGHSA-N 431.275 4.501 30 40 IJEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCO[C@H](c4ccccc4)C3)C2=O)cc1 1081074954 WMOXJCAFJCPDJA-JCHYSQADSA-N 443.499 4.591 30 40 IJEB COc1ccc([C@H]2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1OC 895310 BUVGUHSBLCTTMF-VWLOTQADSA-N 443.499 4.806 30 40 IJEB CCC(=O)C1=C(c2cccc(OC)c2)N(C(=O)CC)n2c(nnc2C2CCCCC2)S1 8601833 UAIKPQWVURFPSH-UHFFFAOYSA-N 440.569 4.663 30 40 IJEB COc1ccccc1[C@@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 8818060 VFGWHENOCKAKLV-HXUWFJFHSA-N 446.484 4.989 30 40 IJEB CN1/C(=C\C(=O)c2ccc(S(=O)(=O)N3CCCCCC3)cc2)C(C)(C)c2ccccc21 17781919 UPKXGKMMCJWDDK-MOHJPFBDSA-N 438.593 4.746 30 40 IJEB C=CCn1c(SCCOc2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 34807811 UZCCKMPDBJZELY-NRFANRHFSA-N 436.581 4.762 30 40 IJEB O=C1c2ccccc2C(=O)N1/N=C/c1ccc(OCc2ccccc2)c(Br)c1 57588597 KRMHYRLWEBBZOD-ZMOGYAJESA-N 435.277 4.658 30 40 IJEB C=CCc1cc(C(=O)N2CCCC[C@H]2c2nc(C)ncc2-c2ccncc2)ccc1OC 72390667 JEVJMHXNPQPWIW-QHCPKHFHSA-N 428.536 4.952 30 40 IJEB Cc1ccc(CN2C(=O)N/C(=C/c3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)cc1 409231085 BGSHQMYPKHHTCU-AFUMVMLFSA-N 446.510 4.963 30 40 IJEB CCC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccccc2C)C1=O 5091876 NVHJKSWOYIWHSI-UQTBGETHSA-N 425.554 4.646 30 40 IJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 6280981 OWEBWRLMVDXFLG-UQBPGWFLSA-N 439.515 4.983 30 40 IJEB CCCOc1cccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 9008997 HYPOQTDCIIPKLP-NRFANRHFSA-N 434.517 4.710 30 40 IJEB C=CCN(C(=O)c1cc(OC)c(Br)c(OC)c1)c1nc2c(s1)CCCC2 12762428 BNGLFVZFCXXLMD-UHFFFAOYSA-N 437.359 4.634 30 40 IJEB N#Cc1ccc(Cc2cnc(NC(=O)Cc3cc(Cl)c4c(c3)OCCCO4)s2)cc1 32907004 ZVAVYFMAADXYCD-UHFFFAOYSA-N 439.924 4.601 30 40 IJEB COc1ccc(C(=O)C2=CN(c3cccc(C)c3)c3ccccc3S2(=O)=O)cc1OC 32984468 ZBYRTDICVKEVLD-UHFFFAOYSA-N 435.501 4.662 30 40 IJEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)c2c1 44167357 FBBOWNKADYXVSF-UHFFFAOYSA-N 448.954 4.691 30 40 IJEB COc1ccc(CN[C@](C)(CNC(=O)OC(C)(C)C)CC(C)C)cc1OCCCC#N 89802396 OCDQDRTYEDCPHF-DEOSSOPVSA-N 433.593 4.797 30 40 IJEB CN1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)S/C1=N/c1ccc(C(=O)O)cc1 100215613 PDKJWMQAZRNVGP-OBVMKBCJSA-N 448.456 4.577 30 40 IJEB CC(=O)c1ccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(F)cc3)cc2)cc1 100768108 ISMBVCFQNZNCEW-CCEZHUSRSA-N 438.480 4.638 30 40 IJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)c1 102710257 IZQSOHCCNUMCAG-MOBKVPTQSA-N 432.476 4.741 30 40 IJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(OC)c(Cl)c1 408793505 FOPUZVXKJFACSX-QGZVFWFLSA-N 430.287 4.743 30 40 IJEB COc1cc(Br)cc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)c1O 408811133 LXALKOGNGYOBSJ-NSIKDUERSA-N 439.718 4.708 30 40 IJEB CC1(C)O[C@@H](/C=C2\N=C(c3ccccc3)SC2=O)[C@@H]2CC(=O)c3ccccc3[C@]2(C)O1 1708560 DWPZYQYQVCSEFM-CXJYWEKWSA-N 433.529 4.860 30 40 IJEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N/Nc1cccc(C)c1C 12285125 SRUCHNIEIKERKR-LYBHJNIJSA-N 434.481 4.526 30 40 IJEB Cc1ccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)o2)cc1 12418266 UFPRBDILQIHWNB-UHFFFAOYSA-N 441.318 4.791 30 40 IJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccc(Cl)cc1)n1nc(C(F)(F)F)nc1N2 19960056 NZXXAHVBQIXZPA-GTNSWQLSSA-N 434.805 4.959 30 40 IJEB C=CCn1c(SCC(=O)NC[C@@H](CC)c2ccccc2)nc2cc(Cl)ccc2c1=O 23011900 NXSMUTUMBVJEDK-MRXNPFEDSA-N 441.984 4.638 30 40 IJEB C=CCc1ccccc1OCc1ccc(C(=O)N2CCN(c3ccccc3OC)CC2)o1 27983989 GFQLVNQUHRVVJG-UHFFFAOYSA-N 432.520 4.558 30 40 IJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Cl)cc2)cc1 101287418 DSWLGRSFPCNQID-HOGKFDNTSA-N 446.890 4.926 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1 102799053 JBSLRUBJWYHTCM-SELCWUDQSA-N 440.908 4.822 30 40 IJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)s1 136139975 SSSHGGLBDGKPIP-USPXZXIHSA-N 426.479 4.687 30 40 IJEB N#Cc1cc(N)c(N2CCN(c3ccc(F)cc3)CC2)n1Cc1ccc(Cl)cc1Cl 225871014 XGPXCTZSNUSZNI-UHFFFAOYSA-N 444.341 4.763 30 40 IJEB Cc1ccc(NC(=O)COc2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2)cc1 408762185 JQTJMKLLUHINAH-JCMHNJIXSA-N 443.528 4.904 30 40 IJEB CCCOc1ccc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OC 408899423 UIBNKNUDXYFZPA-UHFFFAOYSA-N 439.552 4.544 30 40 IJEB C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Cl)c2)C1=O 409090564 RFJVOOXPZQCPNE-XDHOZWIPSA-N 442.924 4.888 30 40 IJEB C=CCOc1ccc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OCC 409118398 QASDJLKGSBODII-JOCHJYFZSA-N 449.503 4.716 30 40 IJEB COc1cc(/C=N/c2ccccc2)cc(Br)c1OS(=O)(=O)c1ccccc1 409209452 FMZPWTLCHVWUKY-HYARGMPZSA-N 446.322 4.976 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1C)OCO2 1531245281 WSVPCPMWCFAAKA-RPCHLKFKSA-N 442.313 4.592 30 40 IJEB CC(C)c1ccccc1-n1c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc1-c1cccnc1 2664999 PKTDGAMWKFTRDW-XMMPIXPASA-N 448.596 4.599 30 40 IJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1 14133379 KIVWJBGELJYJHE-UHFFFAOYSA-N 436.581 4.899 30 40 IJEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccc([N+](=O)[O-])c1)n1c(nc3ccccc31)N2 17094796 VOXYSOHGEHNWSM-CMJOXMDJSA-N 426.432 4.953 30 40 IJEB C=CCn1c(SCC(=O)[C@H](C#N)c2nc(-c3ccccc3)cs2)nnc1-c1ccco1 26118296 XYMLLEOYUXZIOC-INIZCTEOSA-N 447.545 4.816 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1 102710115 UZSBBXWOGWIEFH-YDJIHCHBSA-N 438.867 4.661 30 40 IJEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1 107852568 HNKSVBXZMOJVDO-UHFFFAOYSA-N 433.364 4.993 30 40 IJEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223493819 FUFNIFONNPKRKE-AREMUKBSSA-N 430.523 4.831 30 40 IJEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(O)c3)sc2c1 796078 SCPYYPRKOOSVKU-FQEVSTJZSA-N 446.484 4.995 30 40 IJEB Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(SCC(=O)N3CCOCC3)n2)cc1 892293 PQVSODXUUKJTIF-UHFFFAOYSA-N 429.545 4.547 30 40 IJEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1 1445618 QGYKQIOGFADGJB-NRFANRHFSA-N 432.407 4.825 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2F)nc2scc(-c3ccco3)c2c1=O 1465335 OWKJHCFHVRXJCM-UHFFFAOYSA-N 441.509 4.774 30 40 IJEB C=CCNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1Cc1ccccc1 9176759 CWCSQJWYVZZQCZ-UHFFFAOYSA-N 447.585 4.568 30 40 IJEB CCOC(=O)c1[nH]c(C)c(C(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)c1C 12888446 UUHYQSHSRLZFBI-ZHACJKMWSA-N 429.879 4.991 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccccc1 13137468 LVHAEMDFSMSNPG-UHFFFAOYSA-N 428.945 4.832 30 40 IJEB CCOc1ccc(N/C(=N/c2cc(-c3cc(OC)c(OC)c(OC)c3)n[nH]2)SC)cc1 13517649 RELOROPWKUMVST-UHFFFAOYSA-N 442.541 4.964 30 40 IJEB COc1ccc(/C=C/C(=O)c2nn(C)cc2Cl)cc1COc1cc(C)ccc1[N+](=O)[O-] 13960126 TYIGPPALDDVINS-VMPITWQZSA-N 441.871 4.774 30 40 IJEB N#Cc1nc(Cc2cccc3ccccc23)oc1NC[C@@H](c1ccccc1)N1CCOCC1 27748751 JQWHBECAJYJQKW-VWLOTQADSA-N 438.531 4.776 30 40 IJEB CCCCCCCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 53319245 JYNMRDWGIOJOTJ-UHFFFAOYSA-N 428.602 4.509 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)cc1C 409318854 YDAHUKUIOMZPOP-ZDUSSCGKSA-N 428.330 4.872 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccccc1OCc1ccc(Cl)c(Cl)c1 409402505 FMOHEFCJYOKLEO-LATRNWQMSA-N 441.314 4.713 30 40 IJEB C=CCOc1ccccc1/C=N/n1c(CCC)nc2ccc(Br)cc2c1=O 1531317478 KEQYVNZLIRKRPG-OEAKJJBVSA-N 426.314 4.559 30 40 IJEB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccc(C#N)cc3)n2)cc1 646616 OVZITTFMYNVOBH-UHFFFAOYSA-N 444.438 4.773 30 40 IJEB CCOc1cc(C=C2C(=O)OC3(CCCCC3)OC2=O)ccc1OCc1ccccc1C#N 2377629 GANPNAAEJCHGPL-UHFFFAOYSA-N 447.487 4.680 30 40 IJEB O=C1Nc2ccc(Br)cc2/C1=N\c1ccccc1/N=C/c1coc([N+](=O)[O-])c1 3067840 VDFSJVAIKFOTAF-ZVBGSRNCSA-N 439.225 4.774 30 40 IJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)c(OC)c1OC 8917871 WQXPNZLTZMVAAG-XKZIYDEJSA-N 446.455 4.856 30 40 IJEB biogenic CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2F)s1 9087498 XDMZDRNYKIVYIW-HNNXBMFYSA-N 445.497 4.555 30 40 IJEB C=CCn1c(CCNC(=O)c2ccc(Cl)cc2)nnc1SCc1ccc(F)cc1 9327832 FDOCAGKYMONBRZ-UHFFFAOYSA-N 430.936 4.521 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1Cl 9350325 RBGJVPBRNGEWNY-LJQANCHMSA-N 442.830 4.567 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2Br)o1 9613784 SBRKPQVPMGHNSU-UHFFFAOYSA-N 449.717 4.755 30 40 IJEB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccccc1Cl 19928268 CBVPKJLETKTFED-UHFFFAOYSA-N 432.336 4.874 30 40 IJEB CN1CCc2nc(SCC(=O)OCc3ccccc3)c(C#N)c(-c3cccs3)c2C1 20458513 JGBQFJHYGXREKU-UHFFFAOYSA-N 435.574 4.505 30 40 IJEB N#CC(C#N)=c1ccc2c(c1)[N+]1=C(c3ccccc3)[CH-][C@H](c3ccccc3)[C@H]3CCCC[C@@]31N=2 59573942 OTRFRNNIWWWYJW-MQNCWCGJSA-N 440.550 4.539 30 40 IJEB COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4cc(Cl)ccc4C)C3=O)n2)cc1 100527752 MMLIWTBSECJQIQ-NCELDCMTSA-N 439.928 4.971 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)[C@@H]2CC=CCC2)CC1 257244290 IKSCKNTXYYNNSS-HSZRJFAPSA-N 443.591 4.558 30 40 IJEB Cc1ccc(NC(=O)COC(=O)c2ccc(/C=N\Nc3nc4ccccc4s3)cc2)cc1 409209983 HNGISFGXEOEOIP-QFEZKATASA-N 444.516 4.846 30 40 IJEB CCCCn1cc(CN2CCCC[C@@H]2c2csc(Nc3ccc(C#N)nc3)n2)c(C)n1 585295073 ZCCZDKFRAZEPGN-JOCHJYFZSA-N 435.601 5.186 30 40 IJEB CCOc1cc(NC(=O)c2ccc(C#N)cc2)c(OCC)cc1NC(=O)c1ccccc1 2640685 NOUXULMWLGTQAY-UHFFFAOYSA-N 429.476 4.860 30 40 IJEB C=CCn1c(SCC(=O)Nc2nc(-c3ccccc3)c(C)s2)nnc1-c1ccco1 9306088 FBLOSWBIAFGUHB-UHFFFAOYSA-N 437.550 4.887 30 40 IJEB COc1ccc([C@@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 9357545 NDBNRVXRKGIGMS-XPWJMRBPSA-N 441.483 4.886 30 40 IJEB C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)COc1ccc(Cl)cc1Cl 12654556 OOTNXHZQSNTVGQ-UHFFFAOYSA-N 448.306 4.646 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(O)c(OC)cc5[C@H]4C)[C@H]3C[C@H]12 12662011 KWBZASDHYSHVQB-AYHRVEBUSA-N 425.569 4.634 30 40 IJEB biogenic C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1cccc(C)c1 14082171 SMGIFBNIXLWCHO-UHFFFAOYSA-N 428.945 4.832 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 102438536 UTDNJHHTRUEHIJ-HOGKFDNTSA-N 448.906 4.756 30 40 IJEB CCOc1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc(Cl)c1O 408898610 QHANIHYZGPHIIJ-UHFFFAOYSA-N 445.943 4.504 30 40 IJEB CC(=O)N1CC2=C(C1=O)[C@H](c1ccc(C#N)cc1)c1cn(CCC(C)C)c3cccc(c13)N2 524731246 PUVLHPZOHFJXTA-XMMPIXPASA-N 438.531 4.759 30 40 IJEB biogenic NC1=C(c2nc3ccccc3[nH]2)C(=O)[C@@H](c2ccccc2)N1CCc1ccc(Cl)cc1 3372859 YVMGOXZHCYUYMJ-JOCHJYFZSA-N 428.923 4.712 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(OC)c(OC)cc5[C@@H]4C)[C@H]3C[C@@H]12 8740046 RTGZNAKHJPYKJA-JRACBGNKSA-N 439.596 4.937 30 40 IJEB biogenic C=CCn1c(S[C@@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nnc1C1CCCCC1 8748948 IBSDFRJAVBFSFA-INIZCTEOSA-N 438.597 4.784 30 40 IJEB COc1cc(/C=N/NCc2ccccc2Cl)ccc1OCc1ccc([N+](=O)[O-])cc1 8811357 AJKLCOWHMFDPRC-ZMOGYAJESA-N 425.872 4.960 30 40 IJEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 9124468 PXLJRIDIKFBGDY-XOBRGWDASA-N 432.501 4.558 30 40 IJEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9510588 QEDOWNULHQUBTI-JOCHJYFZSA-N 428.444 4.712 30 40 IJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@@H]3c3ccco3)c2c1 15920369 QAKWHWMSQNMNLX-NRFANRHFSA-N 448.500 4.652 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)C2CCCCC2)C1 19015744 BKNGZXZBRSMTCS-MUUNZHRXSA-N 445.607 4.782 30 40 IJEB O=C(/C=C\c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@H]1c1cccc(F)c1 20029574 FNJIMCGDEZLMLF-FRHQNKJESA-N 443.430 4.706 30 40 IJEB FC(F)(F)c1cccc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1 30293647 IPLGNCVMOWXZPW-QFEZKATASA-N 427.434 4.680 30 40 IJEB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C(/C(=O)C(=O)O)c1ccc2ccccc2n1 35074565 GHNCPHZQIWVXTQ-LDADJPATSA-N 435.842 4.716 30 40 IJEB C=CCN(c1cc(C(=O)OC)ccc1Cl)S(=O)(=O)c1cc(Cl)ccc1Cl 224942309 DWWBWDUKUBLKGA-UHFFFAOYSA-N 434.728 4.815 30 40 IJEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(C)cc3C)c2)SC1=S 408578200 WQZQJLVUYBLNSX-MOSHPQCFSA-N 438.574 4.708 30 40 IJEB C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 409190962 CVIZGKSXOVCYHK-VCHYOVAHSA-N 447.318 4.832 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)cc1C 409315451 VKERUSFEJHCUEK-UHFFFAOYSA-N 428.330 4.701 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c(Cl)c1 1531289439 HDBJIQIQMHYQAO-WMJRALALSA-N 434.721 4.914 30 40 IJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(F)cc2)sc1C 8837533 AZPKZMFFZUWTAR-GOSISDBHSA-N 426.444 4.821 30 40 IJEB CCN(CC)C(=O)Oc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O 9053805 VKVYAUXSAKSJFL-OCKHKDLRSA-N 429.856 4.663 30 40 IJEB C[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 9427415 OBMUGOJDEREXAV-MGPUTAFESA-N 440.956 4.558 30 40 IJEB O=C1COc2ccc(-c3cs/c(=N\c4ccccc4F)n3/N=C/c3ccccc3)cc2N1 13147593 NJKJUIIMPQOLQS-VGBJIXNSSA-N 444.491 4.801 30 40 IJEB CC(C)(C)c1nnc(/N=C(\O)CN2CCC[C@H](c3ccc(-c4ccccn4)cn3)C2)s1 19688688 MVNGRXHEHXNLGZ-KRWDZBQOSA-N 436.585 4.760 30 40 IJEB CCOC[C@@H](Cc1ccc(-c2ccccc2C#N)cc1)OC(=O)c1cccc2[nH]cnc12 87492872 FVESMRLDDGOOLY-OAQYLSRUSA-N 425.488 4.906 30 40 IJEB O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1cc(Cl)cc(Cl)c1 408535741 OQDVNXCDMGISLA-AWEZNQCLSA-N 444.196 4.614 30 40 IJEB N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 408890805 ZMZDSZDASNUAMN-WSDLNYQXSA-N 448.351 4.521 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1cc2ccccc2o1 409346074 NGQJUZHNLDPAQH-UHFFFAOYSA-N 434.521 4.925 30 40 IJEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C(C)=O)cc3)n2)cc1OC 968847 YJZAOXWYLIFKLW-UHFFFAOYSA-N 447.516 4.571 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1Cl 1451371 QCZLQSWNFYFLJJ-QFIPXVFZSA-N 448.906 4.831 30 40 IJEB Cc1ccc(C(=O)C[N+]23CCC(CC2)[C@H](C(O)(c2ccccc2)c2ccccc2)C3)cc1 1822761 IZYDWLVXOGGYNX-DLPZQXBVSA-N 426.580 4.970 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nnc1-c1cc2ccccc2o1 9263198 BGFBDRTZVDTOEP-UHFFFAOYSA-N 426.448 4.886 30 40 IJEB COc1cc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)ccc1OCc1ccccc1Cl 13041003 BPLMQTVFXLESBD-PKNBQFBNSA-N 446.894 4.799 30 40 IJEB Cc1ccc(S(=O)(=O)N/N=C(\c2ccc(F)cc2)c2ccc(OCC(C)C)cc2)cc1 17043790 LJULOXGJLNIMNF-SHHOIMCASA-N 440.540 4.900 30 40 IJEB CCOc1ccc(C(=O)C2=CN(c3cccc(OC)c3)c3ccccc3S2(=O)=O)cc1 32984297 UXKYNZMVXIJEEA-UHFFFAOYSA-N 435.501 4.744 30 40 IJEB CCOc1cc(/C=N/Nc2nc3ccccc3n2C)ccc1OCc1ccc([N+](=O)[O-])cc1 408663399 SEIJNDSJKPUNSF-MFKUBSTISA-N 445.479 4.905 30 40 IJEB COC(=O)c1ccc(-n2c(C)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2C)cc1 409050247 SVXNCRCDLMRPLC-WMDMUMDLSA-N 439.331 4.595 30 40 IJEB CC(=O)C1=C(c2ccc(Cl)c(Cl)c2)N(C(C)=O)n2c(nnc2-c2ccccc2)S1 8601795 IUWKFGVBMQBSPT-UHFFFAOYSA-N 445.331 4.800 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(N(CC)CC)cc2)nc2sc(C)cc2c1=O 13566214 PCBIADNGQHFNNC-UHFFFAOYSA-N 442.610 4.529 30 40 IJEB COc1ccc(NC(=S)N2CCCN(c3nc4cc(C)c(C)cc4cc3C#N)CC2)cc1 35314004 AUBJTXXCKOIGIT-UHFFFAOYSA-N 445.592 4.641 30 40 IJEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C)c(C)c4)CC3)c2c1 44167622 FGAADGSSMFBDNH-UHFFFAOYSA-N 428.536 4.977 30 40 IJEB CC/N=C1/S/C(=C/c2cc(C)n(-c3cccc(C(=O)OCC)c3)c2C)C(=O)N1CC 408928709 DTVLEXUSWNCJGP-TWGQILOBSA-N 425.554 4.583 30 40 IJEB CC/N=C1/S/C(=C/c2cc(Br)c(OC(C)C)c(OCC)c2)C(=O)N1CC 408932095 TYQOLKXNTZPHGH-XKOOYEHJSA-N 441.391 4.947 30 40 IJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(OCc3cccc4ccccc34)c1)[C@H]1C=C[C@H]2CC1 409149819 RRIHFPNUFUCBOD-OBRBNDHDSA-N 436.511 4.950 30 40 IJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC#N)c2ccccc12 409298074 VWUYTQVBDWOINT-UHFFFAOYSA-N 448.324 4.643 30 40 IJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(Cl)c1OCc1ccccc1 409355028 BDKBLQVLAJBYLA-UHFFFAOYSA-N 449.894 4.615 30 40 IJEB CC1=C(C(=O)Nc2ccccc2)[C@H](c2cccs2)N/C(=N\c2nc3ccccc3o2)N1 9089967 COPQUVLXZINPAP-FQEVSTJZSA-N 429.505 4.724 30 40 IJEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2ccccc2OCc2ccccc2Cl)n1 9244738 JBSBMIHSPIDVTL-QGZVFWFLSA-N 440.908 4.717 30 40 IJEB COc1ccc(Br)cc1/C=N/Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 14257482 VOUJHRJVVQJBRI-DJKKODMXSA-N 433.287 4.935 30 40 IJEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)O)c3)N(C)C2=O)cc1 100260984 XHOFMZPBRFQJOW-UIEPMZJASA-N 428.897 4.837 30 40 IJEB C=CCOc1cc(Br)c(/C=C2/SC(=O)N(CCC)C2=O)cc1OCC 409241031 WLTTVIHZXNGTNB-MHWRWJLKSA-N 426.332 4.859 30 40 IJEB N#Cc1c(NC(=O)COC(=O)c2ccc(OCc3ccccc3)cc2)sc2c1CCCC2 3341003 BIASQWJJVVMLRP-UHFFFAOYSA-N 446.528 4.873 30 40 IJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)N1CCCc2ccccc21 9328746 BVUKJXUBSTZJRX-UHFFFAOYSA-N 448.592 4.731 30 40 IJEB CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N\Nc1ccc(C)c([N+](=O)[O-])c1 12275677 DXEWYCYFYDUYAT-CLCOLTQESA-N 434.481 4.526 30 40 IJEB C=CCNC(=O)c1ccccc1NC(=O)COc1ccc2ccccc2c1Br 12293736 YKPJJGATLMVJCU-UHFFFAOYSA-N 439.309 4.536 30 40 IJEB C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1ccccc1N1CCCC1 12569108 WUJXZAKIYFAWPO-GOSISDBHSA-N 436.625 4.948 30 40 IJEB CCCc1cc(SCC(=O)Nc2ccccc2[N+](=O)[O-])n2c(nc3ccccc32)c1C#N 12648917 KPKNRLAGMMPANS-UHFFFAOYSA-N 445.504 4.951 30 40 IJEB CSc1nc2n(n1)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(C[C@H](C)CC1=O)N2 22608332 NJMRBVJRJOOYBI-OYHNWAKOSA-N 432.549 4.847 30 40 IJEB O=C(C[n+]1cc(-c2ccc(Br)cc2)n2c1CCCCC2)c1ccc(F)cc1 27526017 ILRLEGSWWPOIPG-UHFFFAOYSA-N 428.325 4.954 30 40 IJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(-c4ccccc4)nc(=O)c32)cc1 44974093 BBOBQNLSEFXWKS-FQEVSTJZSA-N 427.504 4.646 30 40 IJEB C=CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC 208785767 UZJKJTQJQPIVOZ-GZTJUZNOSA-N 427.298 4.829 30 40 IJEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223069583 DQHGZWWDJGNJCD-VWLOTQADSA-N 446.978 4.825 30 40 IJEB N#Cc1ccccc1CSc1nc2ccc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C3)cc2s1 408750880 SVMNOZOIQJRTTR-FJAKRLOMSA-N 443.553 4.772 30 40 IJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(OC)cc3Br)S2)cc1 408757924 DUNYBUOIDNBAMQ-ZDLGFXPLSA-N 447.354 4.920 30 40 IJEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)c2ccccc21 408815578 HZUALHRETPQCLQ-BKUYFWCQSA-N 433.533 4.713 30 40 IJEB C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(OC)c1OCc1cccc(F)c1 408847039 MBRQQFRVESWREP-DMDNQVQLSA-N 426.513 4.674 30 40 IJEB C/N=C1/S/C(=C/c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C(=O)N1C 408930287 UYILUQKEIBSGFI-LSRULMOLSA-N 432.501 4.649 30 40 IJEB CCN1C(=O)/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)S/C1=N/c1ccc(OC)cc1 409237101 IYWVOHVDHCMNAK-KWZOLKRCSA-N 447.516 4.808 30 40 IJEB Cc1nn(C(C)C)c(C)c1CN1CCC(c2csc(Nc3cc(C#N)ccn3)n2)CC1 585294508 HHACNHSRZVZEIX-UHFFFAOYSA-N 435.601 4.927 30 40 IJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCc2ccccc2)cc1 1104386 GAXMTOSNOUPDAM-JOCHJYFZSA-N 447.531 4.756 30 40 IJEB CCCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(F)cc2)c2nc3ccccc3nc12 2368642 FJMZSQLGFVIZKU-MUFRIFMGSA-N 446.530 4.888 30 40 IJEB C=CCOc1cccc([C@H]2c3c(oc4ccc(CC)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9452268 NRQZYQYQRAMQJY-QHCPKHFHSA-N 442.471 4.966 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccccc3)nc(=O)c1[C@H]2c1ccncc1 9781047 RYBNXJIXLMVAKE-IBGZPJMESA-N 444.560 4.658 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@@H](C)Oc1ccccc1 13850488 BWCCPQJGIDGFBV-OAHLLOKOSA-N 428.945 4.988 30 40 IJEB C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@@H](C)C(=O)OC 63426660 DCXYEWBJSCNEGI-PJHOSKPDSA-N 445.600 4.815 30 40 IJEB Cc1ccc(/N=C2\S/C(=C/c3cc4c(cc3Br)OCO4)C(=O)N2C)cc1 101550349 LLAIWTKRGGUJRS-NGVVDLTISA-N 431.311 4.720 30 40 IJEB O=C(Oc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(Cl)cc1 408926704 XNELYHDIRFCUCO-WSDLNYQXSA-N 440.799 4.822 30 40 IJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(F)cc1 409101716 QSICQXBAURIYAJ-BHGWPJFGSA-N 430.823 4.816 30 40 IJEB Cc1ccccc1N=C1NC(=O)/C(=C/c2cc(C)n(NC(=O)c3ccccc3)c2C)S1 409212171 NOKVMPHUDYZHTC-STZFKDTASA-N 430.533 4.689 30 40 IJEB COCCN1C(=O)/C(=C/c2cc(Br)ccc2OC)S/C1=N\c1ccccc1 8400427 ZOZZDQVSQYJXSK-GTFONSFASA-N 447.354 4.708 30 40 IJEB CC(C)c1ccc([C@@H]2/C(=C(O)/C=C/c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1 8996020 LZYQBJCMYUSPSN-FOBQRURISA-N 445.519 4.668 30 40 IJEB CCN(CC)CCN(C(=O)c1ccc(C#N)cc1)c1nc2c(OC)ccc(Cl)c2s1 12345255 VLKPQVQOKSAEAX-UHFFFAOYSA-N 442.972 4.819 30 40 IJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 108276041 ZEBBVJWTCMNLFE-UHFFFAOYSA-N 438.509 4.543 30 40 IJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(OCc4ccccc4C#N)cc3)C2=O)s1 136156586 PBQAIQWDEDYKCG-BAIFKEBXSA-N 446.557 4.969 30 40 IJEB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3ccc(OCC#N)c(Br)c3)S2)cc1 408780663 HKLVBACFNXNIFJ-SQWSFHKJSA-N 444.354 4.513 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1 409174828 PGXZDJIPUWKHGK-LDADJPATSA-N 428.897 4.580 30 40 IJEB COc1ccc(C2=CSC3=C(C(=O)c4cc(OC)c(OC)c(OC)c4)CCN23)cc1 3265387 BVLPQNBJVOBEAE-UHFFFAOYSA-N 425.506 4.566 30 40 IJEB COc1ccc(/C=C/C(=O)c2cc(F)ccc2OC(=O)c2ccccc2OC)cc1OC 9216726 PNLKSSQYNNWELL-DHZHZOJOSA-N 436.435 4.967 30 40 IJEB O=C(OCC#CCSc1nnc(-c2ccc(Br)cc2)o1)c1ccccc1F 9892574 FPZRNWZQSVYLFU-UHFFFAOYSA-N 447.285 4.591 30 40 IJEB CCN(CC)c1ccc(/C=N/n2c(S)nnc2Cc2cccc3ccccc23)c(O)c1 10022395 DHXIYXQVWLJXNS-PCLIKHOPSA-N 431.565 4.745 30 40 IJEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1 12420731 CVMVRSWYYAUVNB-YMVPSHTBSA-N 445.544 4.856 30 40 IJEB O=c1oc2ccc(Cl)cc2cc1-c1csc(N/N=C/c2ccc([N+](=O)[O-])cc2)n1 13739212 SYXTVAYBJGTBBP-ZVBGSRNCSA-N 426.841 4.924 30 40 IJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 16729250 PSGASONMBGICOK-HSZRJFAPSA-N 446.478 4.570 30 40 IJEB CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1 20503196 NBDRVFAUEDNOIU-SANMLTNESA-N 447.579 4.838 30 40 IJEB N#Cc1ccccc1Sc1ccccc1C(=O)NC1CCN(C(=O)c2ccccc2)CC1 32909969 XHKLMLFEKINZPC-UHFFFAOYSA-N 441.556 4.744 30 40 IJEB COc1cc2c(cc1OC)C(=O)/C(=C\c1ccc(OCc3c(C)noc3C)c(OC)c1)C2 95476888 YPKSWNVZOYTEJL-LSCVHKIXSA-N 435.476 4.719 30 40 IJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccccc1Br 101315448 COGCFMUGYKGCBL-OACQNMCBSA-N 441.325 4.680 30 40 IJEB COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(Cc3ccccc3)C2=O)cc1 101406870 OCMCOXZJIRPXNS-SIHNDCSESA-N 445.544 4.856 30 40 IJEB C#CCOc1ccc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1Br 408534210 UFNVHJKKQWEBMM-PDGQHHTCSA-N 427.323 4.661 30 40 IJEB C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2Cl)cc1 408704287 ZXEOBRAIRPIGMS-UHFFFAOYSA-N 448.972 4.578 30 40 IJEB CCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccc(CC)cc1 408710252 UZAOYTCYTPVKMH-UHFFFAOYSA-N 437.584 4.594 30 40 IJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1cccc(C)c1 408750606 PHYQVNJEIPDUBY-MYKKPKGFSA-N 426.860 4.985 30 40 IJEB C=CCOc1cc(Br)c(/C=C2/S/C(=N/CC)N(CC)C2=O)cc1OCC 408931134 HOYFKBDZQAHCDC-WZOFUNJYSA-N 439.375 4.725 30 40 IJEB O=C(CO/N=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)Nc1ccc(Cl)cc1 409376288 WSJRSGUPDSORHE-CFRMEGHHSA-N 439.855 4.816 30 40 IJEB COc1cc2cc(C#N)c(SCC(=O)Nc3ccccc3C(F)(F)F)nc2cc1OC 1355217 NHNSRCUSNSAQPH-UHFFFAOYSA-N 447.438 4.873 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ncc(C)s2)c1 3560792 JXUDOGKSSHPGTC-UHFFFAOYSA-N 447.969 4.739 30 40 IJEB CCOc1ccc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 6196395 XJFVYXAHXCBSKV-VWLOTQADSA-N 431.532 4.839 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)Nc2nc(C)cs2)nnc1-c1cc2ccccc2o1 9302808 PZGKCVRYQYCVBO-ZDUSSCGKSA-N 425.539 4.762 30 40 IJEB N#Cc1ccc(CSc2ccccc2C(=O)NCCc2ccc3c(c2)OCCO3)cc1 14068769 KUDNOQBWXGUYDU-UHFFFAOYSA-N 430.529 4.594 30 40 IJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])c2C#N)C1 14271520 LWCARBNNWHAHEZ-LBPRGKRZSA-N 442.566 4.806 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3cccnc3)nn1[C@H]2c1ccc(F)cc1 18199839 RVUSXMQOUVJFLC-FQEVSTJZSA-N 435.528 4.763 30 40 IJEB CCCCCCCCOC(=O)C1CCN(S(=O)(=O)c2cccc3c2N=S=N3)CC1 102939492 FSLFNAICJFEYLF-UHFFFAOYSA-N 439.603 4.717 30 40 IJEB COc1ccc(-c2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)o2)c([N+](=O)[O-])c1 409032922 JXERCDWCLYNXIA-HCGXMYGOSA-N 429.248 4.577 30 40 IJEB C=CCOC(=O)CCC(=O)[C@H]1CC(C)(C)[C@@H]1CCc1cnc(-c2cccc([N+](=O)[O-])c2)[nH]1 585293287 DWSWWFNGTWYHQD-VQTJNVASSA-N 439.512 4.658 30 40 IJEB C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1cnn(Cc2ccccc2)c1 9728224 HUNPQKXSUHRVPL-SFHVURJKSA-N 447.608 4.592 30 40 IJEB CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2cc(-c3ccccc3)sc2c1=O 38651760 GOUSBCMBBCAJCQ-UHFFFAOYSA-N 446.557 4.747 30 40 IJEB O=C1[C@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2ccccc2O)N1CCc1ccccc1 100924481 CRUHVQAHHRHAFG-XUSOFRBTSA-N 447.535 4.651 30 40 IJEB CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 102577226 MMCJKNHOKVGZTP-NRFANRHFSA-N 429.520 4.765 30 40 IJEB C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(C)c1 224654190 VOCMTHOPJCFFDY-UHFFFAOYSA-N 430.751 4.801 30 40 IJEB Cc1cccc(NC(=O)COc2ccccc2/C=C2\SC(=Nc3ccccc3)NC2=O)c1 408528211 DCJLPJQQOQHFTF-JCMHNJIXSA-N 443.528 4.904 30 40 IJEB N#CC1(NC(=O)CNc2cc([N+](=O)[O-])ccc2Nc2cccc(C(F)(F)F)c2)CCCC1 11725355 HJDWZTXTTVBEGD-UHFFFAOYSA-N 447.417 4.722 30 40 IJEB COc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccc(Cl)cc4)c(N)c23)cc1 20150070 POQFVXXIERQFQX-UHFFFAOYSA-N 434.908 4.892 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccccc3F)c(Br)c2)nc1 408748983 DDECJZQPJQFBEI-RMORIDSASA-N 445.248 4.916 30 40 IJEB Cc1cc(C)cc(NC(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc23)c1 2376412 JSWZIUHMAIVJOR-LGJNPRDNSA-N 440.532 4.980 30 40 IJEB CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2SCc2ccc(C#N)cc2)cc1 3356823 DOGRNEBYAKEPCV-UHFFFAOYSA-N 444.512 4.849 30 40 IJEB N#CCCn1cc(C(=O)CSc2nnc(-c3cccnc3)n2C2CC2)c2ccccc21 9640687 BNHFRUVJDABAPV-UHFFFAOYSA-N 428.521 4.518 30 40 IJEB O=C1C2=C(Nc3nn(-c4ccccc4)c(O)c3[C@H]2c2ccc([N+](=O)[O-])cc2)c2ccccc21 18180096 AGXIDCZJVQLGGY-IBGZPJMESA-N 436.427 4.651 30 40 IJEB O=C(O)/C=C1/S/C(=N/c2ccccc2)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O 33434078 TWNGAUBIHIDJLI-JTNUTMTLSA-N 425.897 4.595 30 40 IJEB Cc1ccc(-c2nc(-c3nnc(C(F)(F)C(F)(F)C(F)(F)C(F)F)o3)c(N)o2)cc1 101412298 ZITWPVKLUXLPJI-UHFFFAOYSA-N 442.266 4.910 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102540352 YYBVXZPROMUFEI-YKGCWQKYSA-N 449.547 4.593 30 40 IJEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC 106739135 RVPDORMQEGUBNO-UNOMPAQXSA-N 440.477 4.577 30 40 IJEB Brc1cc(/C=N\c2ccc(I)cc2)oc1N1CCCC1 408818673 OJBUGTNZWGZVQT-ZDLGFXPLSA-N 445.098 4.998 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC 408962832 JVPRMAVIPACPHN-CPNJWEJPSA-N 442.924 4.651 30 40 IJEB CC(C)Oc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 1531384368 GSPDAHAVSXIJEN-MFKUBSTISA-N 428.448 4.641 30 40 IJEB CCCC[C@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccc(F)cc2)C1=O 2329123 PXVASMBNOOQXDT-WGRMCDGCSA-N 426.561 4.916 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(Cc4ccccc4)nc3c1[C@@H]2c1ccccc1 2420696 AMCJDYSQXQWPRE-JOCHJYFZSA-N 436.515 4.883 30 40 IJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(C)s2)C1=O 8396269 ROXCYLBOZODTAK-GDNBJRDFSA-N 433.938 4.571 30 40 IJEB CCOc1ccccc1/C=C1\Oc2cc(OCC(=O)OCc3ccccc3)ccc2C1=O 8991432 HKPNQLFQNWHMOZ-OYKKKHCWSA-N 430.456 4.824 30 40 IJEB C=CCOc1ccc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OCC 9261389 JEIZWNHOFIUQGD-AIQBXGKYSA-N 438.549 4.901 30 40 IJEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1 9430270 BKTLURDTKQGBIE-HXUWFJFHSA-N 437.503 4.662 30 40 IJEB C=C(C)CSc1nnc(SCC(=O)N(C)Cc2ccccc2Br)s1 32674125 MMMXCZWKSZDGKI-UHFFFAOYSA-N 444.445 4.720 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccc(Cl)cc2)cc1 102495015 FUDKYUROYRNCIQ-JBCNATCCSA-N 447.874 4.973 30 40 IJEB C=CCN(Cc1ccc(C(=O)N[C@H](C)c2ccccc2C)cc1)S(=O)(=O)c1ccccc1 260565615 QMRFRESGFPLCJY-OAQYLSRUSA-N 448.588 4.863 30 40 IJEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(CC(C)C)C2=O)cc([N+](=O)[O-])c1O 408914816 WHANSFNSSMNXTH-AUEHGNIOSA-N 441.509 4.877 30 40 IJEB O=S(=O)(Oc1ccc2ccccc2c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 1558512 KMMOTZOITJADNG-UHFFFAOYSA-N 426.256 4.974 30 40 IJEB COc1cccc([C@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 13552773 HXECIJTXSOBUIJ-QHCPKHFHSA-N 440.455 4.928 30 40 IJEB C=CCN(C(=O)c1cccc(N2CCCC2=O)c1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 18083622 YFWBBJTXEWHLMN-UHFFFAOYSA-N 448.504 4.678 30 40 IJEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)N[C@@H](C)c2ccccc2)S1(=O)=O 20063577 RJFPWSGIOLUTBE-IBGZPJMESA-N 444.556 4.659 30 40 IJEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN[C@H](c3cccs3)C(C)(C)C)nc12 40155524 KCRPFTQJROFQQL-GOSISDBHSA-N 439.610 4.762 30 40 IJEB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2cccc(C#N)c2)CC1 59121875 ALRKOKZDWPDCCE-MRXNPFEDSA-N 441.457 4.506 30 40 IJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 64873955 KUVJILOGYXYKEG-HSZRJFAPSA-N 442.519 4.802 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc(N(CC)S(=O)(=O)c3ccccc3)cc2)cc1 224364639 ZWAJPBZJHVUKCA-UHFFFAOYSA-N 436.533 4.719 30 40 IJEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1Cl 408569961 KJLLDXIIVMWOLM-FQEVSTJZSA-N 442.928 4.660 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O 1531304588 KZUKGAPAHWZGKU-SSDVNMTOSA-N 434.721 4.743 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1OC 1531326791 VFTOIRIXTFKASC-SSDVNMTOSA-N 434.721 4.656 30 40 IJEB Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2cccc(O)c2)c1 8440209 QKNRZQAHHNEWLI-DEOSSOPVSA-N 427.500 4.830 30 40 IJEB CCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)n1CC 9226758 UZDOZQYFIVRIRG-CYBMUJFWSA-N 431.631 4.675 30 40 IJEB COc1ccc([C@H]2[C@H](C(=O)C(C)(C)C)N3C=Cc4ccccc4[C@H]3C2(C#N)C#N)cc1OC 13510795 OWPKVTMAQQUQEE-VXNXHJTFSA-N 441.531 4.846 30 40 IJEB C=CCOc1ccc([C@@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC 13995286 AVTLTLYEZKAWIM-AOMKIAJQSA-N 435.549 4.917 30 40 IJEB COc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(Cc3cccnc3)C1=O)OCO2 16266973 KMXSDOCGGMZWAS-MYINAWNNSA-N 445.500 4.623 30 40 IJEB C#CCOc1ccc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1OCC 16688877 SERXILKMJBOBGS-STZFKDTASA-N 439.558 4.507 30 40 IJEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@H]3c2ccccc2OCC(=O)O)cc1 18195750 BRDJPZIYRSUXPW-DEOSSOPVSA-N 443.503 4.517 30 40 IJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3CN3CCCC[C@H]3C)C1=O)cn2C 20650915 NGWANGCPNJXOSG-UPVZUOOXSA-N 432.520 4.883 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1cc2cccc(OC)c2o1 33616663 GCFGYHLPACIXNC-UHFFFAOYSA-N 438.484 4.756 30 40 IJEB CCCCCCCC1CCC(C(=O)N[C@@H](CCSC)C(=O)NCCCOC)CC1 97995687 AMGWTBFTKSRJID-CBNMVNINSA-N 428.683 4.544 30 40 IJEB Cc1ccc(C)c(NC2=C/C(=N/S(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)c1 100822312 RUGYFTWKVAIBTP-QYQHSDTDSA-N 434.492 4.813 30 40 IJEB 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(-c2ccc(Cl)c(Cl)c2)o1 239090974 HNTJFVNJZYXPAF-GFODJXLSSA-N 427.287 4.640 30 40 IJEB COc1ccc(NC(=O)NC(Oc2ccc(F)cc2)(C(F)(F)F)C(F)(F)F)cc1 2279712 HJVDTSDMZFWMNO-UHFFFAOYSA-N 426.288 4.856 30 40 IJEB O=[N+]([O-])c1ccccc1/C=N/OCc1cccc(CO/N=C/c2ccccc2[N+](=O)[O-])c1 3367585 GOCIERRNCZPOMA-RNIAWFEPSA-N 434.408 4.604 30 40 IJEB COc1cccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nccs2)c1 9557328 XQLFXCCEFJMNKW-IBGZPJMESA-N 432.457 4.681 30 40 IJEB CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2C)cc1 9601447 NOUFBSNBTGVZDO-YQMDHOPXSA-N 431.945 4.637 30 40 IJEB O=C1COc2ccc(C(=O)/C=C/c3cn(-c4ccccc4)nc3-c3cccs3)cc2N1 14092769 CNCXVMKFHSKZSI-CSKARUKUSA-N 427.485 4.828 30 40 IJEB CCOC(=O)C1=C(S[C@@H](C)C#N)NC(C)=C(C(=O)Nc2ccccc2)[C@@H]1c1ccccc1 27489155 ZIEGQEVRVRUTBH-KKSFZXQISA-N 447.560 4.706 30 40 IJEB CC/N=C1\S/C(=C/c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C(=O)N1CC 100248975 VVMQZPKUIXJZLP-IKMQVZDESA-N 446.576 4.901 30 40 IJEB COC(=O)[C@H](NC(=O)c1ccc(/N=C\c2ccccc2O)cc1)C12CC3CC(CC(C3)C1)C2 100845856 CWYHILHPMCLADW-GRXWVWHVSA-N 446.547 4.631 30 40 IJEB C=CCOc1c(Br)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1OCC 408589692 FNPGUQHLIWYRJY-CIAFOILYSA-N 435.274 4.872 30 40 IJEB Cc1ccc(N2C(=O)[C@H](/C=N\c3ccc(Nc4ccccc4)cc3)C(=O)NC2=S)cc1 408762647 KPXSCOQOUUHKBM-QEMKNDADSA-N 428.517 4.505 30 40 IJEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc(Cl)c1O 408864996 AMASYUPXMPBRGI-PXNMLYILSA-N 439.320 4.998 30 40 IJEB CCN(CC)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SC)nc(=O)c32)cc1 702477 YVQRFMKFYRWTCI-SFHVURJKSA-N 438.597 4.539 30 40 IJEB COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1OC 6014798 FIAYYBJXNQOTIE-QHCPKHFHSA-N 437.536 4.528 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1 9370642 XKGXIVRMHOCEOB-HSZRJFAPSA-N 429.472 4.795 30 40 IJEB CCOC(=O)c1ccc(/N=C/c2ccccc2OC(=O)c2cc3ccccc3oc2=O)cc1 9434044 ZPKLVQYVWVGVJS-JVWAILMASA-N 441.439 4.940 30 40 IJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1ccccc1F 9601456 KRWFRZGBBWOABU-HZYJKNPPSA-N 441.528 4.761 30 40 IJEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)n1 9996237 ZYLSEYXMSIYWAV-GOSISDBHSA-N 443.557 4.939 30 40 IJEB Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2ccc(C(=O)O)cc2C)N(C)C1=O 408960242 KBZODISKUQAKGM-NGZUUMTHSA-N 435.549 4.836 30 40 IJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(CC)cc2)C1=O 409052523 IGUBZTJCNHJKLA-AQTBWJFISA-N 441.936 4.764 30 40 IJEB CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2CC)cc1 4577211 GEKLBJJAUXFYBV-OAFDPHIXSA-N 425.554 4.682 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1 9375088 LUMIBBHBGFVHFO-NRFANRHFSA-N 436.439 4.694 30 40 IJEB C=CCN(CC=C)C(=O)CSc1nc2scc(C3CC3)c2c(=O)n1-c1ccccc1 10437613 UPXPMNXKFNRPTA-UHFFFAOYSA-N 437.590 4.617 30 40 IJEB O=C(Oc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1)c1cccnc1 12311783 OJQTYGFOONJRQU-OPEKNORGSA-N 430.342 4.674 30 40 IJEB Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 13569556 WBCOZMPAIVRROY-QFIPXVFZSA-N 432.476 4.862 30 40 IJEB C=CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCc1ccc(OC)cc1)C2 49171860 YMMZNDPQRGEIPV-ZEQRLZLVSA-N 431.580 4.754 30 40 IJEB biogenic,in-vitro C(=N/n1c(-c2ccc3c(c2)OCCO3)cs/c1=N/Cc1ccccc1)\c1ccccc1 103371956 DRPPUEFNBCZZTQ-FIWVJFLSSA-N 427.529 4.971 30 40 IJEB Cc1c(Cl)cccc1N/N=C1\C(=O)N(C2CSC2)c2ccc(C(F)(F)F)cc21 223744178 DCAJSFFPZZGLSS-UQQQWYQISA-N 425.863 4.945 30 40 IJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(OC)c3OC)S2)cc1 408762409 BAFFPSKRVJVJNS-YVLHZVERSA-N 447.354 4.920 30 40 IJEB C/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccc(F)cc2)C(=O)N1C 408930105 SDQSHDGPMJVGTO-GWVBHJPQSA-N 435.318 4.699 30 40 IJEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(OC)c(Cl)c3)c2C)C(C(=O)OC)=C1C 409055084 CHPQJMWRBAATKG-UNOMPAQXSA-N 440.927 4.615 30 40 IJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O[C@@H](C)CC)C2=O)cc(OCC)c1OCC 409213368 TUMQCRCRVXMIJG-SJPXOZHESA-N 447.553 4.591 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(C)c1 1531303416 SVVAMWDUPXWWTN-ZXCVBSDHSA-N 428.330 4.872 30 40 IJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@H]1c1cccc(C)c1 6442929 ROTSCGJYQNSWEQ-DFBJGRDBSA-N 447.531 4.547 30 40 IJEB CCCC(CCC)=NNc1ccc(S(=O)(=O)Nc2ccccc2OC)cc1[N+](=O)[O-] 8686837 XKNKXDJRZRSUDI-UHFFFAOYSA-N 434.518 4.772 30 40 IJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)(C)C)cc1 9374446 OJQWBXDZJBEYDQ-HXUWFJFHSA-N 427.928 4.862 30 40 IJEB Cc1cc(C)c2cc(C#N)c(NCCNC(=O)Nc3ccccc3C(F)(F)F)nc2c1 35311133 RVDJBLRDOWUGDC-UHFFFAOYSA-N 427.430 4.976 30 40 IJEB CCCCCCCCCCCC(=O)OC[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]2OC(C)(C)O[C@H]21 70670061 WYERMHWZXJPBRY-WHCFWRGISA-N 442.593 4.847 30 40 IJEB biogenic O=C(Oc1c(Cl)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1Cl)c1ccccc1 408894944 LEKVGWGUVXNFDE-AUEPDCJTSA-N 431.235 4.962 30 40 IJEB C#CCOc1c(CC=C)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC 408963881 DNDNFBZEZGOIMA-CJLVFECKSA-N 448.544 4.726 30 40 IJEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(OC)c2)C1=O 409045784 HOTUKUVGSNWLKO-XDHOZWIPSA-N 427.909 4.906 30 40 IJEB COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1ccccc1C#N 409058006 REMRXNGNTIPNFK-CVKSISIWSA-N 441.516 4.575 30 40 IJEB CCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)S/C1=N\c1ccc(C(=O)OC)cc1 8452354 MKEOJIVWPDXRRH-HPJGCCTDSA-N 430.913 4.759 30 40 IJEB O=C1N/C(=N\N=C\c2ccc3ncccc3c2)S[C@@H]1Cc1ccc(SC(F)F)cc1 9090368 NBFZUUASNXTXDF-LLXCYVELSA-N 442.516 4.714 30 40 IJEB aggregator CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC#N)c(Cl)c2)C1=O 9296203 MVCBPNDEONKGIB-AQTBWJFISA-N 440.908 4.786 30 40 IJEB N#Cc1ccc(CSc2nnc(NC(=O)/C=C/c3ccc(OC(F)F)cc3)s2)cc1 9764952 QHRVQZVMFKZZAY-JXMROGBWSA-N 444.488 4.955 30 40 IJEB CCOC(=O)[C@]1(C)C(=N\Nc2ccccc2)/C(=N/c2ccccc2)C(=O)N1c1ccccc1 12412364 GFTJGGHFCYGVKW-PZJRDQNCSA-N 440.503 4.596 30 40 IJEB CCc1ccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)cc1 32984471 VWMNXLDYIBDGBP-UHFFFAOYSA-N 449.528 4.916 30 40 IJEB C(=N\Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1c2ccccc2cc2ccccc12 33687163 OKHBZIRRBPBXRF-IMRQLAEWSA-N 437.551 4.824 30 40 IJEB N#CCCN(Cn1nc(-c2ccccc2)n(-c2ccc(F)cc2)c1=S)CC(F)(F)F 72312356 RALQUGILSABOAA-UHFFFAOYSA-N 435.450 4.945 30 40 IJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccccc3)ccc2O1 102496503 GFGDSWNXNSYHBE-FYPOKDMHSA-N 439.511 4.674 30 40 IJEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCCN2Cc2cnn(C3CCCC3)c2)n1 585293733 LJIUNQHXLXBHTM-XMMPIXPASA-N 442.571 4.834 30 40 IJEB CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccc(F)cc2)C1=O 2351938 MPDMMYBNLJZURQ-LFUMJXIHSA-N 443.544 4.867 30 40 IJEB C/C(=N\Nc1ccc(C(=O)Nc2ccccc2C)cc1[N+](=O)[O-])c1cccc([N+](=O)[O-])c1 8721891 ISTDMIPVVQRNCU-BUVRLJJBSA-N 433.424 4.900 30 40 IJEB CCc1cccc(C)c1/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S1 16939028 DKBTWGCLXNCVHU-MRXNPFEDSA-N 435.471 4.824 30 40 IJEB COc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N3)cc1OC 16960105 CUMYZJMBWLEPGE-NRFANRHFSA-N 436.899 4.638 30 40 IJEB Cc1cccn2c(=O)cc(COC(=O)c3ccccc3SCc3ccc(C#N)cc3)nc12 36772101 DOVKTZGBRDDDQW-UHFFFAOYSA-N 441.512 4.524 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccnc2)C2=C(C[C@H](c3cccs3)CC2=O)N1 100648417 MUERKKKJXRTXSK-GAJHUEQPSA-N 442.544 4.538 30 40 IJEB 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(Cl)c2Cl)o1 222310615 BRYDCVOPMVJTDJ-PZXBAVFKSA-N 427.287 4.640 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)ccc2OCc2ccccc2)nc1 408879568 FHTHXMSEYLJMRK-SSDVNMTOSA-N 427.258 4.777 30 40 IJEB O=C(Cn1cc(/C=N/c2ccc(N3CCOCC3)cc2)c2ccccc21)Nc1ccccc1 408931821 QRZIJLTWYALTOL-MTDXEUNCSA-N 438.531 4.867 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1ccccc1OCc1ccc(Cl)c(Cl)c1 409366942 XVEJHCNHKPNKOM-UHFFFAOYSA-N 440.286 4.870 30 40 IJEB COc1ccc2nc(SCC(=O)Nc3ccc(N4CCCCC4)cc3)c(C#N)cc2c1 1354658 PBEZUGBAMUHVHW-UHFFFAOYSA-N 432.549 4.836 30 40 IJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 2055093 FHIMVZZGRKXHIQ-QFIPXVFZSA-N 439.552 4.811 30 40 IJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4OC)ccc3C2=O)c(OC)c1 2154927 CCLKGULYEIASJC-FMCGGJTJSA-N 432.428 4.548 30 40 IJEB biogenic N#Cc1ccsc1NC(=O)COC(=O)CCN1c2ccccc2Sc2ccccc21 3300502 HHDDEDPQYZLWPY-UHFFFAOYSA-N 435.530 4.794 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9271440 YILGMBCGONJMFE-LJQANCHMSA-N 449.488 4.759 30 40 IJEB CCc1ccc([C@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 9435226 VBMLOOALQPNQHY-NRFANRHFSA-N 432.432 4.529 30 40 IJEB CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(Cl)c3)N(CC)C2=O)c1 9846435 DAMOGCXEZXMIAN-YQMDHOPXSA-N 431.945 4.719 30 40 IJEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1 12851282 STEQUWUYAKHWGQ-UHFFFAOYSA-N 427.961 4.686 30 40 IJEB Cc1c(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2cc3ccccc3oc2=O)cnn1C 71785136 VZHCDFGEWPOOQM-OUKQBFOZSA-N 436.471 4.584 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Br 409312648 NEOJBYCDTGRXON-UHFFFAOYSA-N 449.146 4.756 30 40 IJEB COCCN1C(=O)/C(=C/c2ccc(OC(C)C)c(OC)c2)S/C1=N\c1ccccc1 2777446 NPXHYXSLBQMEGF-YACCPEJUSA-N 426.538 4.733 30 40 IJEB Clc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c(Cl)c1 8856911 QGBIEXIWEMIEHP-OEAKJJBVSA-N 434.375 4.605 30 40 IJEB COc1ccc(OCCOc2ccccc2/C=N/NC(=S)Nc2ccccc2C)cc1 8985829 LXZKYEZWWVRJCJ-KOEQRZSOSA-N 435.549 4.782 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(C)C)cc2)cc1 9186486 BZBCOWCEHZYVGM-GMAHTHKFSA-N 435.520 4.576 30 40 IJEB COc1ccc(NS(=O)(=O)c2ccc(/C(C)=N/Nc3ccc4ccccc4n3)cc2)cc1 9661885 QULVZILFAOMVSN-YZSQISJMSA-N 446.532 4.880 30 40 IJEB C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1cnn(-c2ccccc2)c1 9777892 XNMFRMSHTUOKDR-KRWDZBQOSA-N 433.581 4.533 30 40 IJEB CN(C)C(=O)COc1ccc(C(=O)/C=C/c2csc(-c3ccc(Cl)cc3)n2)cc1 12809477 SHRMCWQBFUBKGA-FMIVXFBMSA-N 426.925 4.827 30 40 IJEB c1ccc(C/N=C2\Sc3nc4cc5c(cc4cc3CN2C[C@@H]2CCCO2)OCO5)cc1 13511128 YJLBDOISCUTFFU-LYEHZDMLSA-N 433.533 4.606 30 40 IJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2ccc(Cl)cc2Cl)C1=O 409051402 LVIWMZNKUURUMJ-YBEGLDIGSA-N 448.327 4.855 30 40 IJEB O=C(C1CCc2ccccc2CC1)N1C[C@@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1538727316 SRHXRZODSUATIS-GASCZTMLSA-N 441.362 4.811 30 40 IJEB COCc1cc(C)nc(SCC(=O)Nc2c(C)cc(Br)cc2C)c1C#N 983226 MIGIERORNPSTJK-UHFFFAOYSA-N 434.359 4.518 30 40 IJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)NC(C)(C)C)ccc1Cl 3553761 YYMUSGWTFZTVNS-UHFFFAOYSA-N 441.380 4.903 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1cccc(C)c1 12409776 NFNYZHVDNPEFSH-UHFFFAOYSA-N 438.549 4.693 30 40 IJEB CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)C[C@@H]5O[C@@]54[C@@H]3CC[C@@H]2C1 27625259 PYQLJWZNYPKLBI-WSICWQENSA-N 426.553 4.829 30 40 IJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccc(C)cc3)sc2c1 102800187 OZMXIBDQKZBSHF-YDJIHCHBSA-N 446.484 4.833 30 40 IJEB CCN1C(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N\c1c(C)cccc1C 408905716 CVLQPTGPYFNVSQ-XVURBDKZSA-N 427.482 4.550 30 40 IJEB C=CCOc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409282117 MNHGASIZXKYRPU-UHFFFAOYSA-N 447.535 4.908 30 40 IJEB COc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531385579 OLHRXKZFEOPAHE-ZMOGYAJESA-N 434.839 4.516 30 40 IJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C)o3)sc2c1 796049 YJBUREUTFTUJOY-GOSISDBHSA-N 436.445 4.582 30 40 IJEB N#Cc1ccc(C(=O)Nc2nc(-c3ccc(I)cc3)cs2)cc1 1518565 QFRLJPNNKOGWKR-UHFFFAOYSA-N 431.258 4.539 30 40 IJEB O=C1/C(=C/c2cccc(Br)c2)Oc2c1ccc1c2CN(Cc2cccnc2)CO1 9420846 DINJYWJZPNTPCV-FBHDLOMBSA-N 449.304 4.812 30 40 IJEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3cccnc3)n2Cc2ccco2)c1C 9464885 KEVOXERXLYQZRX-UHFFFAOYSA-N 433.537 4.561 30 40 IJEB CCCCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1cccs1 9510862 MJOMLFSNFFEETA-AFUMVMLFSA-N 430.537 4.818 30 40 IJEB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)O[C@@H](C)C(=O)Nc3ccccc3C#N)cc12 11478678 KDFQSYUMFRYSNY-AWEZNQCLSA-N 448.479 4.590 30 40 IJEB Cc1ccc(/C=C/C2=Cc3c(sc(NC(=O)CN4CCOCC4)c3C#N)C(C)(C)C2)o1 12588268 UNMRUEDTPSQZDL-FNORWQNLSA-N 437.565 4.570 30 40 IJEB C=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)N3CCCCC3)c2)CCOCC1 19015950 VIPURWVNROOCPQ-UHFFFAOYSA-N 446.591 4.621 30 40 IJEB CC(C)(C)c1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4)nc3C#N)CC2)cc1 21799488 OPNYVDHCJKZIOT-NTEUORMPSA-N 440.547 4.977 30 40 IJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1cccc(Br)c1)c1cccs1 85409746 WVSKSXNECJQLBZ-CQSZACIVSA-N 447.335 4.750 30 40 IJEB C[C@@H](NC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12)[C@@H]1[C@H]2C[C@H]3C[C@@H]2CC[C@@H]1C3 100745123 UCGGMGKWGSQOAU-RZQWPDRNSA-N 427.629 4.564 30 40 IJEB O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Cl)cc1 102523190 WOPTWPFWTIOJOD-VCJOYTQFSA-N 432.303 4.594 30 40 IJEB CCN1C(=O)/C(=C/c2ccc([N+](=O)[O-])o2)S/C1=N/c1ccc(N2CCCCC2)cc1 408930386 WHJWXCVAXTUESD-FURWVBJJSA-N 426.498 4.802 30 40 IJEB N#Cc1ccc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4cccc(F)c4)C3=O)o2)cc1 409234337 ZKVNQCIKABEPDW-RGVLZGJSSA-N 447.447 4.632 30 40 IJEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2C(=O)N(C)C2CCCCC2)c1C 3390063 YKXQLTQIEAZWRJ-UHFFFAOYSA-N 436.552 4.735 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 12617179 USZFREHFBIBEEA-HNNXBMFYSA-N 439.606 4.808 30 40 IJEB COc1ccccc1C(=O)C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1 12692202 LDLSCSFQNJXIGM-QGZVFWFLSA-N 426.881 4.588 30 40 IJEB CC(C)(C)C(=O)COC(=O)c1ccccc1SCC(=O)Nc1ccc(C#N)c(Cl)c1 12931206 LKBSBKMPVJUYHA-UHFFFAOYSA-N 444.940 4.714 30 40 IJEB c1csc(CN2Cc3cc4cc5c(cc4nc3S/C2=N\C[C@H]2CCCO2)OCO5)c1 13511158 RYBZNTPDVWWUIS-KJXVGZKYSA-N 439.562 4.668 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccccc2F)no1 102369123 YBYYMAIRTFNKED-MRJHHRETSA-N 436.439 4.536 30 40 IJEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)s1 102678747 WOHLZVRUMHOYLT-GROYHEBESA-N 437.546 4.503 30 40 IJEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1ccc(F)c(Cl)c1 206589617 VUKCCFWUEPCRKK-ZHRRBRCNSA-N 432.875 4.816 30 40 IJEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3F)cc2)ccc1OC 224543661 QIFCTWBMLWXEPS-UHFFFAOYSA-N 440.496 4.616 30 40 IJEB C=CCOc1ccc(/C=C2\N=C(c3ccc(Br)cc3)OC2=O)c(OCC=C)c1 2081084 AOSKFOCOYVOQOB-UYRXBGFRSA-N 440.293 4.923 30 40 IJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 3616503 KUIWOBNIBDXGPN-HJPURHCSSA-N 441.549 4.591 30 40 IJEB CC(C)CNC1=C(C(NC(=O)CC(C)C)(C(F)(F)F)C(F)(F)F)C(=O)CC(C)(C)C1 19939108 GLJISNUPBOMZPZ-UHFFFAOYSA-N 444.460 4.901 30 40 IJEB CCOCCN1C(=O)/C(=C/c2cc(Cl)c(OC)c(OC)c2)S/C1=N/c1ccccc1 408929418 YWWCKKLBPOKSST-TWBIDLLHSA-N 446.956 4.998 30 40 IJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1O[C@@H](C)CC 409068025 HBDAEGVTFMTPMS-OVMKCGGTSA-N 437.294 4.774 30 40 IJEB C/C=C/C(=O)OCC(=O)Nc1oc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)c1C#N 3357970 WCELNMWDCKLLLR-SNAWJCMRSA-N 446.459 4.560 30 40 IJEB C=CCN(C)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NCCCC)nc3[C@@H](C)[C@@H]2[C@H]1O 3840564 DNQGGGGKIZJULK-UVMDEEETSA-N 433.662 4.689 30 40 IJEB biogenic,in-vitro Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2cccc(F)c2)cc1 9086010 XZHMILWBMKHBML-NRFANRHFSA-N 431.419 4.615 30 40 IJEB CCOC(=O)/C(C(N)=O)=C1\O[C@H](c2ccc(Cl)cc2)C\C1=N/c1ccc(Cl)cc1 12412154 NCQNKFDCRGPNIK-XMZVZPFKSA-N 433.291 4.530 30 40 IJEB Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC[C@@H](C)C2)c1 12416239 WVKFFLPDFJSDAW-VGOFRKELSA-N 434.565 4.522 30 40 IJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccccc4)CC3)c2C#N)C1 14195045 JLZRRTDXXPQXAO-GOSISDBHSA-N 436.625 4.531 30 40 IJEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(Cc3ccccc3)C2=O)cc1 101406873 OCMCOXZJIRPXNS-GOTSBPSXSA-N 445.544 4.856 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1Cl 102484107 NBPAWCJTGYKUEV-JBCNATCCSA-N 434.879 4.678 30 40 IJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3cccs3)ccc2O1 102735414 OHEPDELVJWIOSI-CBLITQMPSA-N 431.513 4.693 30 40 IJEB C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(-c4ccccc4)cc3)c2C)C(=O)NC1=S 408901759 BVIOOIZLFFYIAS-KQWNVCNZSA-N 441.556 4.574 30 40 IJEB O=C(O)c1ccc(COc2ccc3ccccc3c2/C=N/Nc2ncccc2[N+](=O)[O-])cc1 409097957 MYNGVFDMVPXWDJ-VULFUBBASA-N 442.431 4.866 30 40 IJEB CCn1cccc1C=Nn1c(C2CCCCC2)nc2ccc(Br)cc2c1=O 409327098 QASNLSMYVBIKIW-UHFFFAOYSA-N 427.346 4.910 30 40 IJEB CC[C@@H](C)[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O 2293064 ZBNDZCYGCUNHBX-VLIAUNLRSA-N 435.549 4.538 30 40 IJEB CCc1c(C)sc(NC(=O)[C@H](C)n2nc(C(F)F)c(Br)c2C)c1C#N 2782233 SAPVAXRCAKVPPC-QMMMGPOBSA-N 431.306 4.895 30 40 IJEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCCC)c(OC)c1 4066581 GTMHBRQQESUKRP-HSZRJFAPSA-N 439.552 4.817 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(F)c2)cc1Cl 9463108 GUIUWZXUSKVODN-HXUWFJFHSA-N 438.842 4.666 30 40 IJEB CCOC(=O)/C(C)=N/Nc1ccc([C@](C#N)(C(=O)c2ccccc2)c2ccccc2)cc1 11692150 VZGQHHNTEWWTLG-UIZNLQPJSA-N 425.488 4.730 30 40 IJEB O=C1/C(=N\c2cccc(Cl)c2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 22918497 NKTYLOOORIKWTM-FVDSYPCUSA-N 444.966 4.583 30 40 IJEB CCCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1C/C=C(\C)Cl 97959156 LFHHFPOSQMHFET-NTCAYCPXSA-N 427.014 4.799 30 40 IJEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C(F)(F)F)cn3)n2)cc1 215710961 XJSLEQIPQZMWNW-UHFFFAOYSA-N 444.438 4.773 30 40 IJEB C/N=C1/S/C(=C/c2cc(OC)c(OCc3ccccc3)cc2Br)C(=O)N1C 408930274 UVWGMDLVCRXJKT-NPTABWGZSA-N 447.354 4.569 30 40 IJEB COC(=O)c1ccc(-c2ccc(/C=C3/SC(=Nc4ccc(OC)cc4)NC3=O)o2)c(C)c1 408966913 RGKMUXQRGVFZAD-FYJGNVAPSA-N 448.500 4.942 30 40 IJEB C#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCc2ccccc2)C1=O 409008412 YBURDAGCVPPPGI-RGEXLXHISA-N 442.334 4.740 30 40 IJEB CCN1C(=O)S/C(=C/c2ccc(OCc3ccccc3C#N)c(Br)c2)C1=O 409106639 OOBJKHPBWALCPK-VCHYOVAHSA-N 443.322 4.956 30 40 IJEB CCCCCCNC(=O)c1c(N)n(/N=C/c2cccc(C)c2)c2nc3ccccc3nc12 2253732 PTSRBVORHRUPIW-LQKURTRISA-N 428.540 4.667 30 40 IJEB Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)c(C)c1 18008360 GEVFFJYEEPSENG-QYQHSDTDSA-N 446.528 4.688 30 40 IJEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(OCC#N)cc3)S2)cc(C)c1Br 408766953 XPZSELSYXCBJBO-BOPFTXTBSA-N 442.338 4.860 30 40 IJEB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(OCC#N)c(Br)c3)S2)cc1 408780662 HKLVBACFNXNIFJ-JKALPCAWSA-N 444.354 4.513 30 40 IJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1O[C@@H](C)CC 408908760 CZQSJGFPSZYQST-INEXWVMZSA-N 437.294 4.774 30 40 IJEB COC(=O)COc1c(Cl)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1Cl 409210286 JTUROWRBXHSLJY-IZISCGFUSA-N 445.368 4.634 30 40 IJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O 409293371 YACOEOWCLXJIDZ-UHFFFAOYSA-N 434.721 4.698 30 40 IJEB CCCCCCCNC(=O)CCCN1C(=O)c2ccccc2N2C(=O)c3ccccc3[C@H]12 604405083 VYKKHTLDJPDWKL-XMMPIXPASA-N 433.552 4.668 30 40 IJEB biogenic CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(F)cc2)C1=O 2357877 ZYWNHJSLAHQRFL-LFUMJXIHSA-N 443.544 4.867 30 40 IJEB COc1cc(/C=C2\Oc3cc(OC(=O)c4ccc(C)cc4)ccc3C2=O)cc(OC)c1OC 8917785 ZZZAZTGVGVTRTO-NHDPSOOVSA-N 446.455 4.856 30 40 IJEB biogenic C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccccc3OC)nc21 9667793 YYZUYIGVGMTGAU-LJQANCHMSA-N 433.537 4.684 30 40 IJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cccc(Br)c1)n1ncnc1N2 18197390 SMVIZPHPFXYLIN-KPZWWZAWSA-N 427.327 4.518 30 40 IJEB COC(=O)c1c(C)nc2ccn(-c3ccccc3C#N)c(=O)c2c1-c1ccc(Cl)cc1 19819226 UUJXTHATZYMDST-UHFFFAOYSA-N 429.863 4.673 30 40 IJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@@H]1c1cccs1 19999110 QYLDOWHYFMOOLY-NRFANRHFSA-N 426.582 4.675 30 40 IJEB N#Cc1nc(-c2cccc3ccccc23)oc1NC[C@H](c1cccs1)N1CCOCC1 27794060 KBXQDLCEBDMEMC-OAQYLSRUSA-N 430.533 4.913 30 40 IJEB CCOC(=O)c1c(/N=C/c2c(C)c(C#N)c3nc4ccccc4n3c2O)sc2c1CCC2 101658228 PQVNSZBXRBAXBW-RPPGKUMJSA-N 444.516 4.851 30 40 IJEB CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C[N+](C)(C)CC(=O)O[C@@H]1C[C@@H]3CC[C@]1(C)C3(C)C)C2 103615271 BCSKVRAVCGLWAX-XIUXFMLTSA-N 434.641 4.579 30 40 IJEB COC(=O)C1=C(C)N(c2ccccc2)/C(=C\c2cc(C)n(-c3ccc(OC)cc3)c2C)C1=O 408868913 QPXOYHBHQXYRLG-JLPGSUDCSA-N 442.515 4.980 30 40 IJEB COc1cc(/C=C2\NC(=S)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1C#N 409090802 OTZZVVLJEHKKAS-BKUYFWCQSA-N 447.560 4.536 30 40 IJEB COCc1cc(C)nc(SCC(=O)Nc2ccc(Br)c(C)c2C)c1C#N 983433 WLLBTZPKNPJUPV-UHFFFAOYSA-N 434.359 4.518 30 40 IJEB O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)S/C(=N\c2ccc(O)cc2)N1c1ccc(O)cc1 1018062 BSBXDLADQZFYST-JDJFWADASA-N 433.445 4.815 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 1202311 REMCRWXOWODPEW-GAJHUEQPSA-N 432.476 4.520 30 40 IJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 2055230 UPOJXCYFWKNXTA-LJQANCHMSA-N 433.932 4.611 30 40 IJEB Cc1cccc2sc(NC(=O)C(F)(F)[C@@]3(F)OC(F)(F)C(F)(F)C3(F)F)nc12 2296795 DTOKUDAHWGJELQ-CYBMUJFWSA-N 438.271 4.738 30 40 IJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2C)c1 2621441 PXJWKUTUQOTKME-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB Cc1cccc(N[P@@]2(=O)c3c(C)nn(CCC#N)c3N=C(c3ccccc3)N2C)c1C 3199077 LPYMOZMXJTWERK-HKBQPEDESA-N 432.468 4.676 30 40 IJEB CCCOc1ccc([C@@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 4060468 SOYBGCIUJAPMAW-JOCHJYFZSA-N 427.541 4.651 30 40 IJEB O=C1[C@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N1c1ccccc1 8828112 LEOBYIULMSNOHQ-JLUOLNIDSA-N 448.978 4.968 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1C 9275754 HANFVKCEVNJZDM-GOSISDBHSA-N 440.908 4.896 30 40 IJEB C#CCOc1ccc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OCC 9295783 RHUSWSJFPBWFTC-PGMHBOJBSA-N 449.528 4.641 30 40 IJEB C=CCn1c(SCC(=O)N2CCC(Cc3ccccc3)CC2)nnc1-c1ccccc1 9448622 QBOUVRKGHWWUCR-UHFFFAOYSA-N 432.593 4.705 30 40 IJEB COc1ccc2nc(SCC(=O)Nc3c(C#N)c(C)c(C)n3Cc3ccccc3)[nH]c2c1 9478163 RCYAMXNQZQPTHH-UHFFFAOYSA-N 445.548 4.641 30 40 IJEB Cc1cccc(C(=O)N2CCN(c3oc(-c4ccc(Cl)cc4Cl)nc3C#N)CC2)c1 12418500 YFCRBMSSKGDXLN-UHFFFAOYSA-N 441.318 4.791 30 40 IJEB CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)c1ccccc1Sc1ccccc1C#N 12971879 ADBZHVPTQPSJKE-UHFFFAOYSA-N 445.544 4.819 30 40 IJEB COc1cc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccc(Cl)cc2)cc(OC)c1OC 20517914 IONWNLFRKFZQKR-UHFFFAOYSA-N 449.898 4.529 30 40 IJEB C=CCNC(=O)C1(Cc2ccccc2-c2ccccc2C)CCN(C(=O)C2CCC2)CC1 72345147 LERSNFQXAIQESN-UHFFFAOYSA-N 430.592 4.916 30 40 IJEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223421068 NUGALAKTHIJLDS-VWLOTQADSA-N 432.951 4.955 30 40 IJEB COc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1O 409277745 CNHFSPDACNMZEJ-UHFFFAOYSA-N 439.393 4.679 30 40 IJEB COc1ccccc1/C=C/C=C1\Oc2cc(OCC(=O)OCc3ccccc3)ccc2C1=O 2158073 LACAKMQUQHNQLP-KNXZYVGWSA-N 442.467 4.990 30 40 IJEB biogenic C=CCn1c(S[C@@H](C)C(=O)c2ccc(Br)cc2)nc2ccccc2c1=O 2617927 YYIPJKPRGLPUTD-ZDUSSCGKSA-N 429.339 4.709 30 40 IJEB CCCCCCCCN1C(=O)/C(=C\Nc2ccc(C)cc2O)C(=O)N(CCCC)C1=O 8431341 KDVZNVYTYPLTQS-ZPHPHTNESA-N 429.561 4.948 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2ccc3c(c2)OCCCO3)n(Cc2ccccc2)c1C 9576210 AAIBFGNBKSLQFB-UHFFFAOYSA-N 447.560 4.917 30 40 IJEB NC(=S)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)cc1 16450162 GHVMOGQHVHSLEA-WYMPLXKRSA-N 440.912 4.951 30 40 IJEB CCOC(=O)Cc1csc(N/N=C\c2ccc(OCc3ccccc3C)c(OC)c2)n1 31833915 PEGJYNOAJXKAAP-CFRMEGHHSA-N 439.537 4.591 30 40 IJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cccc(F)c1 35335044 AKVDLIUXSAZXDQ-UHFFFAOYSA-N 426.517 4.530 30 40 IJEB CC[C@H](C)N(C/C(O)=N/c1cccc(C)c1C)C(=O)CN1CCC[C@H](C(F)(F)F)C1 82068079 UNAKCZFYVVRTEM-WMZOPIPTSA-N 427.511 4.793 30 40 IJEB C=CCc1cc(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OC)c1OC 409333233 RKLXQYYAGZADIC-WOJGMQOQSA-N 442.518 4.746 30 40 IJEB C=CCOc1ccc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)cc1 1531245108 QYKOHUQTGAQEOU-OEAKJJBVSA-N 426.314 4.559 30 40 IJEB COc1ccc(/N=C2\NC(=O)/C(=C\c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)S2)cc1 8722750 RPGWYEKDABJOHB-SSDVNMTOSA-N 447.516 4.723 30 40 IJEB Cc1cc(Cl)ccc1NC(=O)C[C@H]1S/C(=N/c2nc3ccccc3s2)N(C)C1=O 8816025 NDGNRQUEGVSHQE-CLXZYQIKSA-N 444.969 4.848 30 40 IJEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3cc(Br)c(O)c([N+](=O)[O-])c3)S2)c1 13801979 QINHDLJJDWNTFM-NVNXTCNLSA-N 448.298 4.571 30 40 IJEB O=[N+]([O-])c1ccc(Cl)c(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1 19682515 IWGKZMLRJNEDEM-WGOQTCKBSA-N 432.911 4.970 30 40 IJEB CC(C)=NNc1nc2c(N3CCN(C(=O)c4ccccc4F)CC3)c(Cl)ccc2s1 72230236 ZQHXLMSZAXHCPJ-UHFFFAOYSA-N 445.951 4.859 30 40 IJEB O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c1 100038448 OONAACWQFQNGFL-DJKKODMXSA-N 431.748 4.771 30 40 IJEB O=C(/N=C1/N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccccc1Br 102662836 ZFOYUVZTOGUROW-LYBHJNIJSA-N 426.701 4.900 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccccn2)cc1 102701732 XVQVRCRYVODVRV-ZHHPLPSFSA-N 444.487 4.504 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102712206 NPMJJBZMVNTQDO-HOGKFDNTSA-N 432.476 4.741 30 40 IJEB O=C(OCC(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 169795681 WXCGQNATSPTOPF-UHFFFAOYSA-N 440.127 4.846 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408781196 BHWVXUUWDAFPPW-QFXXMJIKSA-N 442.968 4.913 30 40 IJEB Cc1c(C=Nn2c(O)nc3ccccc3c2=O)c2ccccc2n1Cc1ccc(Cl)cc1 409361112 QCFGTRUINTYFEA-UHFFFAOYSA-N 442.906 4.949 30 40 IJEB CCn1c2ccccc2c2cc(/C=N/N3C(=O)N[C@](C)(c4cccc(OC)c4)C3=O)ccc21 9127302 UOKFVSQYQMUZMV-MOLSVDMISA-N 440.503 4.624 30 40 IJEB COc1cc([C@@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2cccc(C)c2)cc(OC)c1O 13121789 JTMUJNCYFQNFQV-QHCPKHFHSA-N 445.519 4.776 30 40 IJEB COc1cc([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc(OC)c1OC 13567859 LDGLHBSGXFHBRS-KRWDZBQOSA-N 441.911 4.893 30 40 IJEB COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2cccs2)C4=O)cc1OC 13690984 UKSDGEDMFMBKQD-JJFYIABZSA-N 435.501 4.734 30 40 IJEB CCOc1ccccc1N/C=C1\C(=O)c2ccccc2N(Cc2ccc(C)cc2)S1(=O)=O 20558828 DMJNBXUGNPSWTC-LFVJCYFKSA-N 448.544 4.880 30 40 IJEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(F)c(F)c2)cc1 44859349 YNJSUQWQJWLXQX-JOCHJYFZSA-N 434.446 4.744 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1 102536352 LHZKGAQBJXYDDG-MRJHHRETSA-N 436.439 4.537 30 40 IJEB C=CCN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccc(OC)c(Br)c1 224881928 AFPWYCLYLAKGHZ-UHFFFAOYSA-N 430.751 4.801 30 40 IJEB C#CCOc1c(Br)cc(-c2c(C#N)c(N)nc(C)c2-c2ccccc2)cc1OC 408815278 IWTRYKCWWXSKTQ-UHFFFAOYSA-N 448.320 4.961 30 40 IJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)cc(I)c1OC(C)C 408913484 LIVZXLBJFCGALH-UHFFFAOYSA-N 448.256 4.550 30 40 IJEB CCCc1nnc(S)n1/N=C/c1cccc(OCc2ccc(Br)cc2)c1 1916326 RCUZLKVRJXIELH-CIAFOILYSA-N 431.359 4.743 30 40 IJEB Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc23)c1 2349160 CSRHSGOCVADJNV-LGJNPRDNSA-N 440.532 4.980 30 40 IJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccc(OC)c(Cl)c1 12385041 MDBKIYPUZYYUMY-PCFDJQJPSA-N 426.900 4.580 30 40 IJEB COc1ccc(C(=O)COC(=O)CCSc2nc(-c3ccccc3)ccc2C#N)cc1 13579566 BZYOSNWTWAFFDU-UHFFFAOYSA-N 432.501 4.537 30 40 IJEB O=C1/C(=N\c2cccc(Cl)c2)c2ccccc2N1CN1CCN(c2ccccc2)CC1 13689214 WZUMMPSFQUZBGL-PNHLSOANSA-N 430.939 4.587 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 26456552 OFNCTGFGWDRLEC-OSPHWJPCSA-N 443.478 4.814 30 40 IJEB COc1ccccc1/C=N\Nc1nnc(N/N=C/c2ccccc2OC)c2ccccc12 31669977 ZLIUFQHKFVSWJN-WFOJNGAISA-N 426.480 4.539 30 40 IJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)o1 102667183 QYGZBAFKMPSCNQ-WZLGSTDNSA-N 443.499 4.576 30 40 IJEB C=C1CC[C@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 118913687 ALTRINCJVPIQNK-NOJNNONVSA-N 428.613 4.605 30 40 IJEB C=CCN(c1ccccc1C(=O)OCC)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224617671 SARLFMIVMZZXLJ-UHFFFAOYSA-N 444.336 4.560 30 40 IJEB C#CCOc1ccc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1Br 408782669 YEFZISXYUHORLM-FNGUVFISSA-N 443.366 4.623 30 40 IJEB C=CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 409292252 DFCISPJLWMFGRA-UHFFFAOYSA-N 440.341 4.904 30 40 IJEB COc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc(Br)c1O 1005166 WCDLVCIQABLUHW-SXGWCWSVSA-N 433.327 4.672 30 40 IJEB CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)c1C 2660335 GIYUFQNKTRCNPK-UHFFFAOYSA-N 432.501 4.897 30 40 IJEB COc1ccc(C(=O)C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1OC 3106471 YHEXOEZURWNEQI-UHFFFAOYSA-N 438.520 4.819 30 40 IJEB C=CCn1c(SCC(=O)c2ccc(OC)cc2F)nc2sc3c(c2c1=O)CCCC3 3219194 NOSNXRQDRHUXNF-UHFFFAOYSA-N 444.553 4.646 30 40 IJEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@H]1c1ccc(F)cc1 9192244 MAVKOCWDHSUHCJ-PZVJUEDKSA-N 443.430 4.706 30 40 IJEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@H]1c1ccc(F)cc1 9427086 GPDIZQXDKLQCPZ-FQEVSTJZSA-N 436.512 4.728 30 40 IJEB Cc1ccc(S(=O)(=O)/N=C2/S[C@H](c3ccccc3)C(=O)N2C2CCCCC2)cc1 16662872 IEERNCKXKQHGNI-QAHCAUCSSA-N 428.579 4.689 30 40 IJEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCCC)c(OC)c1 20633456 BQPPXVARKAPHRB-HSZRJFAPSA-N 433.508 4.852 30 40 IJEB COc1ccc(CCN(C)CC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC 65739555 AREHFLBSUIDYNI-AREMUKBSSA-N 440.584 4.703 30 40 IJEB in-vitro CCCCCCCCn1c(=O)c2c(nc3oc(-c4ccc(Cl)cc4)cn32)n(C)c1=O 97992793 UWCNDXWJABVMQV-UHFFFAOYSA-N 428.920 4.622 30 40 IJEB C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccccc1Cl 101231652 KYIHVQZQRJWKQA-GROYHEBESA-N 432.701 4.710 30 40 IJEB O=C(NCc1ccc(/C=N/c2ccc(F)cc2)o1)C(=O)Nc1ccc(Cl)c(Cl)c1 408864941 ADYHWVAHOQYCAK-YSURURNPSA-N 434.254 4.731 30 40 IJEB CCOc1cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1C#N 409092973 XFIWLEZJOIUDAS-HMAPJEAMSA-N 445.519 4.761 30 40 IJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(O)c(OC)c2)cc1 9419762 QVLVYBLIKLIERR-HJPURHCSSA-N 432.476 4.664 30 40 IJEB O=C(N/C(=N/C(=O)c1ccccc1)Nc1nc2ccccc2o1)Nc1cccc(Cl)c1 12436488 XORKOIUGMYSATN-UHFFFAOYSA-N 433.855 4.911 30 40 IJEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN(C)C)cc1 20131023 JJVRKEHLUFERFZ-NRFANRHFSA-N 426.944 4.603 30 40 IJEB C=CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1nc(C)cs1 44085777 ATVMCOGMDCPOBF-UHFFFAOYSA-N 449.399 4.994 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])cc(Br)c3O)S2)c(C)c1 408721094 KJPXYEUHPQSTLG-CHHVJCJISA-N 448.298 4.571 30 40 IJEB O=C1NC(=Nc2ccccc2)S/C1=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 408724226 IGSZWPXGJTWAPC-XSFVSMFZSA-N 445.456 4.706 30 40 IJEB COc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O 409163234 NXFCMHYGANXHTP-RQZCQDPDSA-N 429.295 4.566 30 40 IJEB O=S(=O)(N/N=C\c1ccc(Sc2nc3ccccc3[nH]2)o1)c1ccc2ccccc2c1 409187364 PLHZNKBPOQKVDV-UCQKPKSFSA-N 448.529 4.773 30 40 IJEB CCc1c(C#N)c(SCC(=O)Nc2cccc(C(C)=O)c2)nc2c1C(=O)CC(C)(C)C2 4167928 YNJGBRJBDNPJDJ-UHFFFAOYSA-N 435.549 4.604 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N[C@H]2CCCc3ccccc32)nnc1-c1ccccc1OC 9512894 XZBCEHMBRQPLAO-UTKZUKDTSA-N 448.592 4.814 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2sc(C)c(C)c2c1=O 12786606 SNGXGZGNSCVOBX-CZUORRHYSA-N 439.606 4.719 30 40 IJEB C=CC/N=C/C1=C(Sc2ccccc2)C2=C(CC1)[C@@H](C(=O)OCC)[C@H](NC(C)=O)S2 101193813 YHDZICAALBNHPU-CYGKLBIGSA-N 442.606 4.726 30 40 IJEB Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)OCC(=O)Nc5ccccc5C#N)(C4)C2)C3)cc1 104578929 FTDZDSJPMCLTLU-LNXYEHLSSA-N 428.532 4.887 30 40 IJEB C=CCN(Cc1ccc(C(=O)NC2CCCCCCC2)cc1)S(=O)(=O)c1ccccc1 224474153 YTZGWXUIRCNVMT-UHFFFAOYSA-N 440.609 4.906 30 40 IJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1cccc(F)c1 409094536 FNOIHNQFSKDTBU-BHGWPJFGSA-N 430.823 4.816 30 40 IJEB CCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)cc1OC 796012 PEDRYKCDCSAPDE-QHCPKHFHSA-N 447.487 4.508 30 40 IJEB COc1ccc(-c2c[n+](CC(=O)Nc3ccc(Oc4ccccc4)cc3)c3n2CCC3)cc1 16956492 MALPAQFTHFMIEY-UHFFFAOYSA-O 440.523 4.828 30 40 IJEB CCCCCCCn1c(N)c(C(=O)NCCCOC(C)C)c2nc3ccccc3nc21 97954653 YOJMMICTMQJDNM-UHFFFAOYSA-N 425.577 4.682 30 40 IJEB CCCC[C@H](CC)CS(=O)(=O)OCCCCOS(=O)(=O)C[C@H](CC)CCCC 104334372 DANLVDJYRWCZST-BGYRXZFFSA-N 442.684 4.892 30 40 IJEB C#CCOC(=O)c1cc(Br)c(OCc2cccc3ccccc23)c(OC)c1 226325111 KIJGKQTZYTVNSV-UHFFFAOYSA-N 425.278 4.980 30 40 IJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1cccc([N+](=O)[O-])c1 408913148 SUCOGPYOLWFMSQ-UCQKPKSFSA-N 436.424 4.927 30 40 IJEB N#Cc1cccc(COc2cccc(CN3CCC(O)(Cc4ccccc4F)CC3)c2)c1 1116842653 DSBDMLGFSPCBDY-UHFFFAOYSA-N 430.523 4.846 30 40 IJEB C#CCOc1cccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c1 1531242408 JBOWWLRZNJWDKC-LZCVXGSNSA-N 438.325 4.567 30 40 IJEB CC(C)Oc1cc(N(C)C)ccc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384325 GKEDSRILRUEAEJ-WPWMEQJKSA-N 426.520 4.799 30 40 IJEB Cc1cc(C)nc(/N=C2\N=C(O)C[C@H](C(=O)O)N2c2ccccc2Sc2ccccc2)n1 1312124 GBHOMURKHSDNNW-GOSISDBHSA-N 447.520 4.552 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(O)c(OC)cc5[C@H]4C)[C@H]3C[C@@H]12 6623658 KWBZASDHYSHVQB-JPZIENGSSA-N 425.569 4.634 30 40 IJEB biogenic CCN(CC)S(=O)(=O)c1ccc(O)c(/N=C/c2ccc(N(C)c3ccccc3)cc2)c1 12599971 XACYZJBKIBHVLT-XIEYBQDHSA-N 437.565 4.941 30 40 IJEB COc1ccccc1[C@H]1C(C(=O)c2ccc3ccccc3c2)=C(O)C(=O)N1c1cc(C)on1 13570867 CAJIWINKXROJJS-QHCPKHFHSA-N 440.455 4.928 30 40 IJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccccc1F 14126776 BSLLELPMEDJCTA-UHFFFAOYSA-N 426.517 4.530 30 40 IJEB CCCCOc1ccccc1[C@@H]1C(C(=O)OCc2ccccc2)=C(N)OC2=C1C(=O)CCC2 17143862 FKGBNYJTYPAHNM-QHCPKHFHSA-N 447.531 4.900 30 40 IJEB COc1cccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 19535745 GPJHHQHGICKCPD-QFIPXVFZSA-N 439.552 4.794 30 40 IJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(C(C)C)cc1 19911207 IXXWCMGUHVKEAP-QHCPKHFHSA-N 438.543 4.869 30 40 IJEB CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(CCO)CC1 50704744 OHFUNQGPJHPSRV-UHFFFAOYSA-N 447.627 4.685 30 40 IJEB C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 101231738 ZVARSPNDYNXPAK-HVESIFNPSA-N 432.701 4.710 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccs1 102896993 BAYFQVNZRNABPR-MRJHHRETSA-N 443.565 4.550 30 40 IJEB O=S(=O)(N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1)c1ccccc1 105066427 DPXBVUQJQLZGFD-YDZHTSKRSA-N 435.332 4.885 30 40 IJEB Cc1ccc(S(=O)(=O)NCc2ccc(/C=N/c3cccc(Br)c3)o2)cc1 408772587 DEMMRUIBCYUMLQ-CIAFOILYSA-N 433.327 4.580 30 40 IJEB CCOC(=O)c1sc(NS(=O)(=O)c2ccc(C)cc2)c(C#N)c1-c1ccccc1 409113178 GZUSQRMAWFMEBG-UHFFFAOYSA-N 426.519 4.573 30 40 IJEB Cc1cc(C(F)(F)F)nc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)c1C#N 663325 JOFFYDCDDQLOTO-UHFFFAOYSA-N 436.484 4.823 30 40 IJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(O)cc3)sc2c1 796058 FVMDWRLTKIQZPO-IBGZPJMESA-N 432.457 4.686 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nc2sc3c(c2c1=O)CCC3 2218454 MIXAYDAQPDRFNN-UHFFFAOYSA-N 431.970 4.517 30 40 IJEB C=CCOc1ccc(Br)cc1/C=C1/C(=O)N(C2CCCCC2)C(=S)N1C 9296158 QCWZBCYFICFNCG-LGMDPLHJSA-N 435.387 4.746 30 40 IJEB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([C@H](C#N)c3ccccc3)c(Cl)c2)cc1 9836316 AQJRSHBBNYIDNT-OAQYLSRUSA-N 439.924 4.755 30 40 IJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1 9969627 OBRKFIJWRMUTRV-QFIPXVFZSA-N 432.476 4.550 30 40 IJEB CCOc1ccc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1OC 12466883 XQDQCEMJYLQKKO-USHMODERSA-N 427.548 4.815 30 40 IJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)cc1 17162226 DCGVGTNDKNLKIE-OAQYLSRUSA-N 426.944 4.569 30 40 IJEB N#Cc1cn(Cc2csc(-c3ccc(F)cc3)n2)c2ccc(Br)cc2c1=O 84421687 ARKNUMHGSKGAED-UHFFFAOYSA-N 440.297 4.947 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102877684 VRNCCTZLJRPATN-SBXHHDGASA-N 443.547 4.827 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cc1OCC 205680049 HWVUYQBJQCNLIQ-DEDYPNTBSA-N 440.477 4.795 30 40 IJEB C/N=C1/S/C(=C/c2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])cc2)C(=O)N1C 408929613 LRIGTIQDKNTGIH-PKEQQAQDSA-N 437.399 4.938 30 40 IJEB COc1cc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)ccc1OCC#N 409331264 NGKJHJDDEFRJIR-WQRHYEAKSA-N 428.560 4.725 30 40 IJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(C)c(F)c1 2356558 ZQUPEZIFYVAVRI-UHFFFAOYSA-N 446.935 4.875 30 40 IJEB CCOc1cc(Cl)c(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 8436916 YPUGYEKMGPAKJC-XQGMVTDFSA-N 446.912 4.679 30 40 IJEB CN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)S/C1=N/c1ccccc1 8452011 HZRGEBLDRWVLAF-YAHVQSTDSA-N 443.528 4.938 30 40 IJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)s1 8739228 UNFGQYCJTQFUFC-QGZVFWFLSA-N 425.535 4.814 30 40 IJEB C[C@H]1CCc2nc3ccccc3c(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)c2C1 9384080 ASASBPLVONJLDQ-AWEZNQCLSA-N 433.895 4.680 30 40 IJEB Cc1cc(Br)c(O)c(/C=N/CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 9720935 MISSAAPPMRTVHI-LSFURLLWSA-N 446.223 4.921 30 40 IJEB C(=N/Nc1nc(N2CCCC2)nc(N2CCCC2)n1)\c1c2ccccc2cc2ccccc12 15011840 OKHBZIRRBPBXRF-OVVQPSECSA-N 437.551 4.824 30 40 IJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccc3)c2c1 15920320 CSLHPQPQTVSRDX-HSZRJFAPSA-N 442.471 4.591 30 40 IJEB C=CCOc1c(Br)cc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OCC 20196549 IKWSIICAYQNKRE-ZVHZXABRSA-N 449.345 4.554 30 40 IJEB Cc1ccc2cc(C#N)c(N3CCCN(C(=O)Nc4ccc(F)cc4F)CC3)nc2c1C 35291402 NZMAPSISBYDGMD-UHFFFAOYSA-N 435.478 4.746 30 40 IJEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(OCC)c1OCC 59135604 PVHQOIGJTANWRH-CPNJWEJPSA-N 438.455 4.858 30 40 IJEB FC(F)(F)C(F)(F)C(F)(F)O[C@](F)(/C=C/I)C(F)(F)F 95671176 PXYZPNZRASQXPV-SFQFIYLQSA-N 437.974 4.970 30 40 IJEB CCc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccccc3OC)C(=O)c3ccccc32)cc1 100822426 VEBBDQBONDHECI-QYQHSDTDSA-N 446.528 4.628 30 40 IJEB C#CCOC(=O)c1cc(Br)c2[nH]c(-c3ccc(Br)cc3)nc2c1 226344547 ONIALQFSMIDOBS-UHFFFAOYSA-N 434.087 4.545 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccccc1OCc1cccc2ccccc12)[C@@H]1C[C@@H]31 409084712 WAIMIJDMBBRGBZ-DRFFCSDZSA-N 448.522 4.806 30 40 IJEB C#CCOc1ccc(/C=C2/S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)cc1OCC 409247589 DLERDHMRGHJZHF-XAFFKLEKSA-N 436.533 4.730 30 40 IJEB CCc1ccc(/N=C2\N=C(O)C[C@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)N2)cc1 2206741 VRKCJNHZQAYWSA-JOCHJYFZSA-N 428.492 4.986 30 40 IJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1 6407953 FWVIINUWSYXLNM-IVZQSRNASA-N 443.590 4.669 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)O)[C@@H]2c1ccc(F)cc1 16577938 BLCWRSOCQDBPGL-XMMPIXPASA-N 436.483 4.834 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1 102710109 UZSBBXWOGWIEFH-NHFXJNLRSA-N 438.867 4.661 30 40 IJEB CCCN1CC=C2C(C)=C(N)C(C#N)(C#N)[C@H](c3ccc(OC(C)C)c(OCC)c3)[C@@H]2C1 108520508 BZHILYJWICFEAY-ZJSXRUAMSA-N 434.584 4.504 30 40 IJEB COC(=O)c1cccc(Cn2cc(/C=N\c3ccc(O)c(C(=O)O)c3)c3ccccc32)c1 408542447 LQNBKIHAIMXWFG-ZMFRSBBQSA-N 428.444 4.631 30 40 IJEB CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 409067689 PIIPQNKHCYXBAF-VCHYOVAHSA-N 443.322 4.956 30 40 IJEB Cc1cc2c(cc1CN1CCCC[C@H]1c1csc(Nc3cc(C#N)ccn3)n1)OCO2 585293879 BLWWFUBRADDOAG-IBGZPJMESA-N 433.537 4.918 30 40 IJEB N#Cc1c(NC(=O)CCC(=O)OCCCC(F)(F)C(F)(F)F)sc2c1CCCC2 8894997 SUXBQYSMYDUWLD-UHFFFAOYSA-N 438.418 4.738 30 40 IJEB COc1ccc([C@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 9357548 NDBNRVXRKGIGMS-FPWVCWHKSA-N 441.483 4.886 30 40 IJEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4OC2)C3=O)cc1 11865107 LKDVIXBLMGSAPX-MXAYSNPKSA-N 440.451 4.987 30 40 IJEB biogenic Cc1nc2ccc(I)cn2c1/C=N/Nc1ccc2ccccc2c1 12559636 VXTIVYHNOPLAIW-SRZZPIQSSA-N 426.261 4.847 30 40 IJEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cccc(Cl)c3)S2)c1 12628112 IPAATWPIPFTWBW-YQMDHOPXSA-N 431.945 4.719 30 40 IJEB CCN(CC)c1ccc(NN=C(C(=O)Nc2ccccc2)C(=O)Nc2ccccc2)cc1 16678543 DLIQAVOUOQGLPB-UHFFFAOYSA-N 429.524 4.578 30 40 IJEB C=CCN(Cc1cc(Br)ccc1F)C(=O)c1ccc(-n2nc(C)cc2C)nc1 72055924 YLAMCYLNBKMXHR-UHFFFAOYSA-N 443.320 4.614 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C\c2cc(Br)ccc2OCc2cccc(F)c2)nc1 408911322 MWYXZJBXWAYKQI-RMORIDSASA-N 445.248 4.916 30 40 IJEB Ic1cccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)c1 8927064 KNTNGFAGMQZNBA-ZVBGSRNCSA-N 434.306 4.621 30 40 IJEB O=C(/C=C/Nc1ccc([N+](=O)[O-])cc1Br)c1ccc(Br)cc1 9185622 FIKACGORPWFUKK-BQYQJAHWSA-N 426.064 4.928 30 40 IJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)c1 102711156 XFHWSIIVVATRSO-HOGKFDNTSA-N 446.503 4.915 30 40 IJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1F 170072075 RNVDBPAFVSVQET-FQEVSTJZSA-N 431.891 4.873 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2cccc(C)c2)cc1)S(=O)(=O)c1ccc(C)cc1 224476909 BLSUPIPCOPNSKG-UHFFFAOYSA-N 434.561 4.933 30 40 IJEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1cc(Cl)ccc1Cl 408592343 XVRRLJJIRRMLJG-QYRXPAGLSA-N 442.346 4.932 30 40 IJEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C\c1cc(Br)c(Br)o1 408949319 AXNOSNJPHKQRRM-WDZFZDKYSA-N 446.095 4.835 30 40 IJEB COc1cc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)ccc1OCC#N 409093235 YICDGQOTEDRUFE-VYYCAZPPSA-N 449.532 4.811 30 40 IJEB CCOC(=O)[C@H](C)Oc1ccccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409289387 GELBFXDBJQBEPA-SFHVURJKSA-N 447.535 4.657 30 40 IJEB Cc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc2n1C 409303259 HTLVUDUJSGWQHW-UHFFFAOYSA-N 437.341 4.965 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1cccc(OCc2ccc(Cl)c(Cl)c2)c1 409354787 AFMDJBGMPLKANU-UHFFFAOYSA-N 440.286 4.870 30 40 IJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccccc4)nn32)cc1OC 1467221 WFXZYHFPMGEDFW-QFIPXVFZSA-N 430.508 4.620 30 40 IJEB C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nnc1[C@@H]1COc2ccccc2O1 8861278 JWEXTHSOTOEPJW-NRFANRHFSA-N 446.532 4.741 30 40 IJEB C=CCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1cc2ccccc2o1 9302479 NWWUTNJQSBGSGJ-UHFFFAOYSA-N 425.539 4.681 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)NCc2ccco2)nnc1-c1ccc(Cl)cc1Cl 9508535 KEHFORSSXHAZHX-GFCCVEGCSA-N 437.352 4.828 30 40 IJEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(OC)c(OC)c2)C1=O 9635884 VNADGGPUSZWSJD-UYRXBGFRSA-N 425.506 4.556 30 40 IJEB C=CCOc1ccc(C(=O)N2CCC(c3cc(C(F)(F)F)n4nc(C)cc4n3)CC2)cc1 12186725 KGYDTYVOBCVNRS-UHFFFAOYSA-N 444.457 4.641 30 40 IJEB CN(C)c1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 16265891 XLKXFYMQMKUAID-MCMRFMRISA-N 444.560 4.918 30 40 IJEB C=CCOc1ccccc1/C=C1/SC(=S)N(CCc2ccc(OC)c(OC)c2)C1=O 35039140 JINCJJRZZYAXIK-RCCKNPSSSA-N 441.574 4.713 30 40 IJEB CCCCCCCCn1c(SCc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C 97956781 KXQMYQKCQBPRNA-UHFFFAOYSA-N 434.993 4.730 30 40 IJEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3cccc4ncccc34)N(C)C1=O)S2 100496622 OINHRKULVZOCGK-YJOHERITSA-N 434.546 4.847 30 40 IJEB O=C1C(=O)N(Cc2ccco2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069902 OQMQIDVQZUMSDY-WOOAAIBNSA-N 438.277 4.664 30 40 IJEB CCn1c(S/C(=C\c2ccc(OCC#N)cc2)C(=O)O)nnc1-c1ccc(Cl)cc1 408631004 BOARJKOJPUMWHO-AQTBWJFISA-N 440.912 4.739 30 40 IJEB C#CCOc1c(CC=C)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 409224429 HPLJJGFGUJETDW-XSFVSMFZSA-N 436.895 4.577 30 40 IJEB COCCN1C(=O)/C(=C/c2cc(F)c(N3CCCC3)cc2C)SC1=Nc1ccccc1 409371858 APQZUPKYTKZGBT-DMEHKQLVSA-N 439.556 4.985 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC(C)C)c1 1531332814 VFCUZITUDQUAHP-YDZHTSKRSA-N 428.330 4.781 30 40 IJEB COC(=O)c1sc(NC(=O)c2sc3c([N+](=O)[O-])cccc3c2Cl)c(C#N)c1C 2223604 IFCMHNSAAPIDRD-UHFFFAOYSA-N 435.870 4.743 30 40 IJEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(Nc2ccc(C)cc2)s1 3305833 BIZORTGAMXGCAT-UHFFFAOYSA-N 431.568 4.575 30 40 IJEB Cc1ccc2c(Cl)cc(Cl)c(OCC(=O)Nc3ccc([N+](=O)[O-])cc3C#N)c2n1 9403475 COGRNGYXTLVGOL-UHFFFAOYSA-N 431.235 4.647 30 40 IJEB C=CCOc1ccc(-c2nonc2NC(=O)c2cc(=O)c3cc(Cl)c(C)cc3o2)cc1 12389707 KBXGCCNNQFZPJT-UHFFFAOYSA-N 437.839 4.622 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2cc(C)ccc2C)SC1=S 408571224 AJRDSZRBZWJMRK-MOSHPQCFSA-N 438.574 4.708 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1cccc(OCc2cccc3ccccc23)c1 409078449 IAVJNRYUDSYXOW-YDPNJOCHSA-N 448.522 4.806 30 40 IJEB CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(N4CCCCC4)cc3OC)S2)cc1 409244054 WVPWFVCUGLVVCC-JCMHNJIXSA-N 437.565 4.976 30 40 IJEB CC[C@@H](C)Oc1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)cc1 409340790 AWPVYOBBNZWLAN-QGZVFWFLSA-N 430.508 4.569 30 40 IJEB FC1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)[C@@]2(F)OC2(F)F)C(F)(F)C1(F)F 670418712 ZCRIRGLCDUYACV-MRVPVSSYSA-N 428.066 4.809 30 40 IJEB CCc1cc2c(cc1N1CCC(NC)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 725343345 IZAZECTVAHGWPT-UHFFFAOYSA-N 426.564 4.660 30 40 IJEB CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531122538 NJZMEGHCSIXLDW-QRVIBDJDSA-N 428.330 4.737 30 40 IJEB C=CCn1c(SCCC(=O)Nc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3 942215 BRSBZVCDVBWTRF-UHFFFAOYSA-N 443.569 4.783 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1cccc(OC)c1 2452896 MMHKCKMJHAUPMY-UHFFFAOYSA-N 432.908 4.663 30 40 IJEB O=C(Nc1ccc(F)cc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccccc2)S1 8426772 ZQOYMBBFBRZPEW-AQTDBHCXSA-N 433.508 4.986 30 40 IJEB COc1ccc(C(=O)/C=C/c2cn(C[C@H](O)CN3CCCCCC3)c3ccccc23)cc1 8430660 SFTBTYLQZYDNTR-MEWQITQSSA-N 432.564 4.783 30 40 IJEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(C(C)C)cc3)cc21 9171361 TVHDNBONVPQXSE-UHFFFAOYSA-N 428.554 4.548 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nccs2)cc1 9462084 QWBZSYOJOIJHHU-LJQANCHMSA-N 432.457 4.681 30 40 IJEB COCc1cc(C)nc(N/N=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)c1C#N 13571742 JTNAFXIQJPGICF-AUEPDCJTSA-N 425.832 4.676 30 40 IJEB C=C(C)C/N=c1\scc(-c2ccc(OC)cc2OC)n1/N=C(\C)c1ccc(OC)cc1 16035618 VGCRTBUFJWBQIK-GRPYUXPNSA-N 437.565 4.992 30 40 IJEB Cc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccccc3)S2(=O)=O)cc1F 20575620 CHJHMVAOVDNMNF-UNOMPAQXSA-N 428.510 4.682 30 40 IJEB CC(C)=NNc1nc2c(N3CCN(C(=O)c4ccc(F)cc4)CC3)c(Cl)ccc2s1 72230226 JLKAIVBZRDZAQD-UHFFFAOYSA-N 445.951 4.859 30 40 IJEB CC[S@@+]1[C@@H]2C=CC[C@@H]1[C@@H]1[C@@H](C2)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(OC)OC 104208524 OZVHFGPLVIVAGK-UCIAILIRSA-N 431.232 4.619 30 40 IJEB C#CCOc1c(CC=C)cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1OC 408753180 FAGJAMICIAKLEN-JWGURIENSA-N 432.545 4.890 30 40 IJEB COc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(Br)cc1OCC#N 408820145 UGNNIZBBASCMOU-YVLHZVERSA-N 445.294 4.601 30 40 IJEB CCOC(=O)c1ccc(/N=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)cc1 409394078 VHBMMUUNUNEZKM-VULFUBBASA-N 430.460 4.997 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/C=C/c1ccc(OC)cc1 1531226840 IDRYPDIFYGPMNW-KSCAPLKLSA-N 426.314 4.667 30 40 IJEB COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2)C3=O)c1 8917784 SPMRVLVUXYVXKS-FMCGGJTJSA-N 432.428 4.548 30 40 IJEB biogenic C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1 9015425 MEZBNXWCYQHGJJ-KRWDZBQOSA-N 432.701 4.867 30 40 IJEB C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nnc1-c1cc2ccccc2o1 9327735 SXESGQUCNGGSQP-UHFFFAOYSA-N 430.533 4.554 30 40 IJEB CN(CCC#N)C(=O)CSc1nnc(Nc2ccc(Oc3ccccc3)cc2)s1 16046110 CAFCBSUDDVHYCU-UHFFFAOYSA-N 425.539 4.538 30 40 IJEB Cc1c(C)n(Cc2ccco2)c2ncn3nc(CO/N=C\c4ccc(Cl)cc4)nc3c12 59728052 PTPVGPGPZRITEJ-MRUKODCESA-N 434.887 4.541 30 40 IJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@@H]3c3ccccc3)sc2c1 102881450 NFNKNBQKPDQISE-MRJHHRETSA-N 442.496 4.931 30 40 IJEB O=[N+]([O-])c1ccc(/C=N\C(/N=C/c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1 104157146 QZVYSEWLBUKSNA-BQGZOASHSA-N 433.380 4.648 30 40 IJEB CC/N=C1/S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C(=O)N1CC 408932632 YLQCUYMFWGFWEX-BBWXTVSKSA-N 443.956 4.670 30 40 IJEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)ccc1OC(C)C 409059528 RVXCKPGDTSSIQW-PEOCZFDFSA-N 440.521 4.805 30 40 IJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2c(OCC)ccc3ccccc23)S1 409091500 QWDOQJMFAZUWQH-RGEXLXHISA-N 439.533 4.586 30 40 IJEB CCOc1ccc(/N=C2\N=C(O)S\C2=C2\C(=O)Nc3ccc(Br)cc32)cc1 942182 SPOBZJNHNZBXCH-FOCLMDBBSA-N 444.310 4.902 30 40 IJEB COc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3C(F)(F)F)NC2=O)ccc1O 1272621 RRPXUYVLEGMNMV-CHHVJCJISA-N 428.819 4.965 30 40 IJEB O=C(C[C@H]1S/C(=N/N=C2c3ccccc3-c3ccccc32)NC1=O)c1ccc(Cl)cc1 1797415 UUFIGRGWTKAUJU-OAQYLSRUSA-N 445.931 4.933 30 40 IJEB CCc1cccc2c(C(=O)COC(=O)c3ccccc3N/C=C/C(=O)C(F)(F)F)c[nH]c12 3347706 QZNZMMGDIXDIGE-ZHACJKMWSA-N 444.409 4.827 30 40 IJEB C=CCn1c(SCC(=O)N(Cc2ccco2)C2=CCCCC2)nnc1-c1ccncc1 10491601 SOTJWGONXNYSHU-UHFFFAOYSA-N 435.553 4.698 30 40 IJEB C=CCOc1ccc(/C=C2\SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 12274943 OFOAAIGWYUJPKD-QNGOZBTKSA-N 441.574 4.713 30 40 IJEB O=C(O)COc1ccc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1 19632213 BBIKTZUDPWSDEX-AFUMVMLFSA-N 440.565 4.903 30 40 IJEB N#Cc1c(N)nc(SCC(=O)Nc2ccccc2Cl)c(C#N)c1-c1cccs1 19852238 XUTCRFPLGZWCHM-UHFFFAOYSA-N 425.926 4.520 30 40 IJEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccc(O)cc2)cc1 44859113 WRJDCUPPNBASNB-QHCPKHFHSA-N 442.519 4.808 30 40 IJEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2cccc(Br)c2)C1=O 59461619 NLLTXYNYEFTXTH-XDHOZWIPSA-N 426.310 4.943 30 40 IJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccccn2)cc1 102368710 YTCMKJVEEKPKAV-AYWGPLOBSA-N 428.488 4.804 30 40 IJEB COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\c3ccc4ncccc4c3)N(C)C1=O)S2 103614351 NYIYQEGKXPCFFK-YJOHERITSA-N 434.546 4.847 30 40 IJEB C=CCc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3OC)NC2=O)cc(OCC)c1O 408804413 FQBDXQOYIAKXBH-UHFFFAOYSA-N 445.948 4.944 30 40 IJEB CCCN1C(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C)cc1 408913039 PFYKXBBMWHIPCO-WBCKRXDOSA-N 427.482 4.631 30 40 IJEB Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C)C2 2223711 YHHQZLFZISHRPF-GFCCVEGCSA-N 436.562 4.835 30 40 IJEB Cc1sc(NC(=O)CCSCCC(=O)Nc2sc(C)c(C)c2C#N)c(C#N)c1C 8444052 YKCTVLLYJACIDE-UHFFFAOYSA-N 446.623 4.877 30 40 IJEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Cl)c(O)c(Br)c1 9261329 BCORTEGJNJFORP-NTUHNPAUSA-N 427.682 4.839 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccccc1Cl 9480055 GSBLQWSATGNVRJ-UHFFFAOYSA-N 428.945 4.914 30 40 IJEB C=CCn1c(=O)c2ccccc2n2c(SCc3coc(-c4ccc(C)cc4C)n3)nnc12 12823602 VNKKZUDDZJPJLC-UHFFFAOYSA-N 443.532 4.794 30 40 IJEB COc1ccccc1/N=C1\S/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)N1CCCSC 14358722 FAMHJGNOTHYJSR-IECUCWQJSA-N 443.550 4.961 30 40 IJEB CCSc1nnc(C(F)(F)F)n1/N=C/c1ccc(COc2ccc3c(c2)CCC3)o1 36611465 IHTUMOQNOTVFPF-BHGWPJFGSA-N 436.459 4.952 30 40 IJEB CC1CCN(S(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)CC1 96316626 GRVUEJRJBMOHOL-WSDLNYQXSA-N 427.353 4.870 30 40 IJEB COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3cccc4ncccc34)n2)c1 215677111 CUSTUZODLKRLLP-UHFFFAOYSA-N 426.501 4.908 30 40 IJEB CCOc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(Cl)c1OC 409174067 RGLQDIVFJHYPGE-VCHYOVAHSA-N 428.897 4.855 30 40 IJEB Cc1cc(N2CCCCC2)ccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409285993 YEWFCSDCVJGJIW-UHFFFAOYSA-N 439.357 4.648 30 40 IJEB N#CCc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 639732 CAWAECQPZRVLOM-SANMLTNESA-N 441.556 4.822 30 40 IJEB O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2O)c1)c1ccccc1Cl 2053066 OLLVXJSIUBENQQ-SSDVNMTOSA-N 440.799 4.865 30 40 IJEB CCc1ccc(/N=C2\N=C(O)C[C@@H](C(=O)Nc3ccc(Oc4ccccc4)cc3)N2)cc1 2206739 VRKCJNHZQAYWSA-QFIPXVFZSA-N 428.492 4.986 30 40 IJEB N#Cc1ccc([C@@H](c2nnnn2C2CCCC2)N2CCC(Cc3ccccc3)CC2)cc1 4968308 RLRWNJQOIRCHKJ-VWLOTQADSA-N 426.568 4.704 30 40 IJEB CCOc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3Cl)C(=O)N2CC)cc1 9850351 CGHNGYQJLKBNAJ-NKWDDMGQSA-N 431.945 4.719 30 40 IJEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc(OCC(=O)O)cc2)cc1 12348392 ZFCWBAUEQAGZTB-XMMPIXPASA-N 443.503 4.517 30 40 IJEB COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1OC 96451888 SXENBFICLZFMFM-CDIAOGBUSA-N 441.483 4.886 30 40 IJEB Cc1cccc(OCc2nc(SCc3ccc(Br)cc3)nc(N)c2C#N)c1 223685710 RASXSFQCLIBDJG-UHFFFAOYSA-N 441.354 4.873 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C\c3ccc(I)cc3)S2)c(C)c1 408723857 WCHVOVYJLHYEPM-MHWRWJLKSA-N 434.302 4.800 30 40 IJEB CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)ccc1OCC(=O)O 408913934 VHRJPHQRCQVUSR-PGBYLALNSA-N 440.521 4.561 30 40 IJEB C=CCn1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21 408935770 NQGWWRWSSMTMNN-NDENLUEZSA-N 435.480 4.641 30 40 IJEB C=CCOc1c(Cl)cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc1OCC 409080538 IKMTUXDHWRQNPF-RQNDZEIBSA-N 439.986 4.684 30 40 IJEB COCCCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1ccccc1 2064666 NHEHBAVKQFQKJV-MAVBTGMRSA-N 445.972 4.645 30 40 IJEB CC(C)CNc1nnc(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)s1 9726861 WLJVFJORTQJIHI-GFCCVEGCSA-N 435.644 4.927 30 40 IJEB O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccccc1 9846305 PRGAWTBLXYPNFS-YMVPSHTBSA-N 429.545 4.890 30 40 IJEB COc1cc([C@@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)ccc1OCc1ccccc1 12419498 SIDVVSVYIRWELL-FQEVSTJZSA-N 440.451 4.638 30 40 IJEB CCN(CC#CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1)Cc1ccc(OC)cc1 22059071 ACFBHRDVWZCUKG-NDEPHWFRSA-N 449.591 4.532 30 40 IJEB in-vitro C[C@H](Sc1nnc(COc2ccc(Cl)cc2)o1)C(=O)N(CCC#N)c1ccccc1 26128668 IRCPHZFHFIITRQ-HNNXBMFYSA-N 442.928 4.729 30 40 IJEB CC(C)c1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1 28616592 BQIMMUPCBDQKDK-UHFFFAOYSA-N 438.940 4.816 30 40 IJEB COc1cc2c(cc1OC)-c1cc(-c3ccc(OC(C)C)c(OC)c3)c(C#N)c(=N)n1CC2 101141006 DTYQSEQDRLZMKZ-UHFFFAOYSA-N 445.519 4.542 30 40 IJEB biogenic C=CCn1c(Cc2cccc3ccccc23)nnc1S[C@@H](C)C(=O)Nc1nccs1 408561165 YHFQLLSZEUAVMA-HNNXBMFYSA-N 435.578 4.784 30 40 IJEB C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409189984 PBGXRHZKVTUADH-XDHOZWIPSA-N 426.900 4.569 30 40 IJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3ccccc3[N+](=O)[O-])cc12 409308708 YEOAUZKLEYRXDE-UHFFFAOYSA-N 440.415 4.609 30 40 IJEB Cc1nn(Cc2ccccc2C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(C)c1[N+](=O)[O-] 2794330 QGFOIWTVYDINJW-ZDUSSCGKSA-N 449.536 4.767 30 40 IJEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3ccc(N4CCOCC4)cc3)c12 23968289 JXZUCYMBUUWOIT-JLHYYAGUSA-N 426.520 4.516 30 40 IJEB C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4=CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 70691826 YLZUMNXGXFXZNQ-QVRPJPALSA-N 428.613 4.893 30 40 IJEB biogenic CC(C)=NOCCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc3cc(Cl)ccc3n2)cc1 95869666 QFPFELIAVNQMCW-OAHLLOKOSA-N 443.887 4.798 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 102798445 HMFYRQMFERGMMH-HOGKFDNTSA-N 449.890 4.984 30 40 IJEB O=C(CSc1cccc(/N=C/c2cccnc2Cl)c1)Nc1ccc2c(c1)OCCO2 215718744 RJIAYFRESQLTCO-DHRITJCHSA-N 439.924 4.988 30 40 IJEB COc1ccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)cc1OC 408758321 IVRLROPLSQQXMQ-YVLHZVERSA-N 447.354 4.975 30 40 IJEB C#CCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409401702 FCSUISMGUHDBPV-UHFFFAOYSA-N 443.890 4.620 30 40 IJEB CC(=O)N[C@H]1C(=O)N2C(=C(C(=O)c3ccccc3)[C@@H]1c1ccccc1)Sc1ccccc12 13126382 XWUUMCVGQNXEJZ-JTHBVZDNSA-N 440.524 4.522 30 40 IJEB Cc1cc(C)cc(/N=C2\NC(=O)/C(=C/c3ccc(I)cc3)S2)c1 59426815 GGBDAUXYGCFPLT-YBEGLDIGSA-N 434.302 4.800 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccsc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 100648429 MVSWUQUXAJXQLG-KSFYIVLOSA-N 431.517 4.736 30 40 IJEB C/C(Cl)=N\OC(NC(=O)Nc1nc2ccccc2s1)(C(F)(F)F)C(F)(F)F 100692022 SPSYPLNVLRCOSI-GFXGDVFHSA-N 434.749 4.828 30 40 IJEB C=CCn1/c(=N/C(=O)c2cc3ccccc3cc2OC)sc2cc(C(=O)OC)ccc21 100874240 HNUXZKDSFNKXMT-IZHYLOQSSA-N 432.501 4.578 30 40 IJEB O=C1C[C@@H](c2cccc(OCc3ccc(F)cc3)c2)C2=C(O1)C(=O)c1ccccc1C2=O 101613373 ILFTZQROARMHAI-NRFANRHFSA-N 428.415 4.769 30 40 IJEB Cc1cc(/C=N/Nc2nc3ccccc3n2C)c(C)n1-c1cccc(C(=O)OC(C)C)c1 408653415 IZQXYWRWOCYCJR-CVKSISIWSA-N 429.524 4.992 30 40 IJEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(N4CCCC4)o3)S2)cc1 408858375 YQPMLQHVKIFNPN-WJDWOHSUSA-N 448.342 4.543 30 40 IJEB O=S(=O)(Oc1ccc(/C=N/Nc2nc3ccccc3s2)cc1)c1ccc(F)cc1 409020527 QFDKVFMPEVDPMX-LPYMAVHISA-N 427.482 4.649 30 40 IJEB CCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc(Cl)cc1 409130019 MYWCMLCVVFHODS-UHFFFAOYSA-N 431.879 4.714 30 40 IJEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(O)cc1 409321023 DURUNTAVXWAFPD-UHFFFAOYSA-N 426.314 4.795 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)c(OCc2ccccc2)c(Cl)c1 409364664 XVGUWWUUGNOQEI-UHFFFAOYSA-N 440.286 4.870 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2nccs2)cc1 6239980 QRXFPYXMJUJVLU-KRWDZBQOSA-N 426.881 4.588 30 40 IJEB CCOC(=O)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1 9374536 OHQUJYRJKMUZLW-NRFANRHFSA-N 427.500 4.801 30 40 IJEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1 9714499 QNYYGOWRIXGDET-JOCHJYFZSA-N 426.973 4.885 30 40 IJEB C[C@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9726759 WDPDJJWVKHFVCH-LBPRGKRZSA-N 427.599 4.812 30 40 IJEB Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCC[C@@H]2c2ccc3c(c2)OCCCO3)c1 12809819 HHLKOAPBNPNOJH-HSZRJFAPSA-N 433.552 4.549 30 40 IJEB C=C(C)COc1ccc([C@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OC 36360476 APFIOYXFATVRGV-OAHLLOKOSA-N 439.903 4.711 30 40 IJEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@H]1c1c(F)cccc1Cl 97104960 LQRCVQKNSGTJBC-AOMKIAJQSA-N 432.875 4.816 30 40 IJEB CCOc1cc(/C=N\O)cc(I)c1OCc1ccc(Cl)cc1 100250376 NPFLQOJDWCRAJN-OCKHKDLRSA-N 431.657 4.730 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1Br 408903266 WRUJPGAXPSFJIN-MHWRWJLKSA-N 429.701 4.921 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(CC)CC)o1 409315533 JBZAXQCPNQHIID-UHFFFAOYSA-N 445.361 4.823 30 40 IJEB COc1cc(Br)cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)c1O 1005174 ZORLPRJGHNJBFI-PXNMLYILSA-N 433.327 4.672 30 40 IJEB N#Cc1ccc(CC(C#N)(Cc2ccc(C#N)cc2)C(=O)NCc2ccc(Cl)cc2)cc1 3300853 LSLMTMJRHMXIKN-UHFFFAOYSA-N 438.918 4.695 30 40 IJEB Cc1cccc(/C=N/n2c(N)c(C(=O)Nc3cccc(C)c3)c3nc4ccccc4nc32)c1 8818468 MXDZIDFMFMMVCG-RWPZCVJISA-N 434.503 4.918 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccccc1 9122084 HRMYJPQOGSBDCN-QHCPKHFHSA-N 437.536 4.645 30 40 IJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1Cl)c1cccc([N+](=O)[O-])c1 9428360 AGMJLYBNJRVKDM-LJQANCHMSA-N 438.823 4.620 30 40 IJEB O=C1/C(=N\Nc2ccccc2O)C(c2ccccc2)=NN1c1nc(-c2ccccc2)cs1 12377009 WIFRCPLWBVTVNQ-QYQHSDTDSA-N 439.500 4.735 30 40 IJEB COC(=O)c1c(NC(=O)c2ccc(CSc3ccc(Cl)cc3)cc2)c(C#N)cn1C 13017654 ZLCQVSOQSARCDG-UHFFFAOYSA-N 439.924 4.881 30 40 IJEB Cc1cccc(C)c1/N=C(/[C@@H](c1ccccc1)N1CCOCC1)n1nnc2ccccc21 15781306 FOLOPIXOTNTXLO-FULOGMNRSA-N 425.536 4.700 30 40 IJEB CC(=O)C1=C(c2ccc3c(c2)CCCC3)N(C(C)=O)n2c(nnc2-c2ccc(C)cc2)S1 27300877 WOPXJBDTKSZAQN-UHFFFAOYSA-N 444.560 4.680 30 40 IJEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCc2ccccc2F)cc1 32828971 AOZYDOWUPCGTMU-JOCHJYFZSA-N 446.507 4.728 30 40 IJEB Cc1cccc(N=C2NC(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)S2)c1 408776986 UHGLPERIRZLVTN-UNOMPAQXSA-N 432.461 4.982 30 40 IJEB COC(=O)c1ccc(N=C2S/C(=C\c3ccc(N4CCCC4)cc3C)C(=O)N2C)cc1 408960052 IOPCNJJEJYFVFP-AQAUNXFGSA-N 435.549 4.616 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1cccc(OCc2cccc4ccccc24)c1)[C@@H]1C[C@@H]31 409078446 IAVJNRYUDSYXOW-GUCXIKQSSA-N 448.522 4.806 30 40 IJEB CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1 409297650 UPKIRBKOAAXDNV-GOSISDBHSA-N 447.535 4.657 30 40 IJEB CN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)c(Cl)c1 1416278 OVWBZVLSMCKTFE-VKWHMPGMSA-N 426.300 4.723 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)c2c[nH]c3ccccc23)nnc1[C@@H]1COc2ccccc2O1 9056296 QELPYBVBDBHTLZ-BTYIYWSLSA-N 446.532 4.821 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2ccccc2)o1 102482992 LSSLWGZZRFZJLO-WOOAAIBNSA-N 434.448 4.963 30 40 IJEB C=CCOc1ccc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)cc1 222547403 LUTHJANNPQEGMP-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB COCCCN1C(=O)S/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O 409241511 OAUIJKXOLKIPCL-LPYMAVHISA-N 431.517 4.634 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12 409340698 AKNKEIFDIQSZCF-UHFFFAOYSA-N 428.879 4.641 30 40 IJEB C[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)c2C#N)C1 951161 QUPFQSDSYJQKRT-CQSZACIVSA-N 441.512 4.797 30 40 IJEB C=CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccc(C(C)(C)C)cc1 2211055 GUAXBBIYTZLWIC-RWPZCVJISA-N 436.519 4.660 30 40 IJEB C#CCOc1ccccc1CN1CCC(c2nc(NC(C)C)ncc2-c2cccnc2)CC1 19450342 CAOIWOYQLDONBM-UHFFFAOYSA-N 441.579 4.751 30 40 IJEB O=C1/C(=C/Nc2ccc(F)c(F)c2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21 20575639 HFWYJGIRZUWBJY-WQRHYEAKSA-N 432.473 4.513 30 40 IJEB N#Cc1cc(-c2nc(-c3ccccc3)cs2)c(N)nc1SCC(=O)N1CCCCCC1 22089501 VQANBBUOWGKCEZ-UHFFFAOYSA-N 449.605 4.821 30 40 IJEB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2Cl)cc1 30856512 BPKXMNQFLAKWDB-UHFFFAOYSA-N 439.924 4.768 30 40 IJEB N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1N1CCCCC1)OCO3 35288660 AZFQXXJKOYUNRC-UHFFFAOYSA-N 446.532 4.556 30 40 IJEB C=CCN1CC(Oc2ccc(OC)cc2)=NC(SCC(=O)c2ccc(Cl)cc2)=N1 57399984 ASBLJDDIQWKAPE-UHFFFAOYSA-N 429.929 4.515 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3C)cc2)SC1=S 408571207 ADKGZNNDYURNMR-MOSHPQCFSA-N 438.574 4.708 30 40 IJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(C)(C)C)c1 409302432 FWTSRAAVXFJXIH-UHFFFAOYSA-N 428.330 4.775 30 40 IJEB CCOc1cc([C@@H]2C3=C(C[C@@H](c4ccc(C(C)C)cc4)CC3=O)Nc3ncnn32)ccc1O 6600466 CYXWTFDFEVFQNW-KBMIEXCESA-N 444.535 4.922 30 40 IJEB CCCOc1cccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 8895346 BWHPARWRGLQQDP-JOCHJYFZSA-N 448.475 4.563 30 40 IJEB N#Cc1c(NC(=O)CSc2nnc(Nc3ccc(F)cc3)s2)sc2c1CCC2 9620542 KGJDPSSFJWODBB-UHFFFAOYSA-N 431.543 4.573 30 40 IJEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/c1cccc(F)c1 12529142 POSAWWIFLFXNBR-WSDLNYQXSA-N 448.863 4.634 30 40 IJEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)Nc1nccs1 14134256 MRTJIDUWNBJOFW-UHFFFAOYSA-N 443.598 4.662 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(F)c2)cc1 16732574 HJNANTIHEMVBFQ-QFIPXVFZSA-N 433.435 4.762 30 40 IJEB CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 19827684 XXQFZXIRZFSRKF-VWLOTQADSA-N 430.548 4.506 30 40 IJEB CCn1c(SCC(=O)[C@@H](C#N)c2nc(-c3ccccc3)cs2)nnc1-c1ccco1 32909691 GKNFENLYOCWCMK-OAHLLOKOSA-N 435.534 4.650 30 40 IJEB COc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)c1 102512738 WSOXTTRKSXBLPB-WOOAAIBNSA-N 438.480 4.534 30 40 IJEB O=C1C(=O)N(c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(O)/C=C/c1ccccc1 102886310 XRKZTMHVSPJICB-FOFRYPASSA-N 426.428 4.777 30 40 IJEB O=[N+]([O-])c1cc(Br)c(O)c(/C=N/c2c(-c3ccco3)nc3ccccn23)c1 408720039 JEZJQYMUDQHFOW-KEBDBYFISA-N 427.214 4.721 30 40 IJEB C=CCOc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 1531173888 DFCISPJLWMFGRA-OYKKKHCWSA-N 440.341 4.904 30 40 IJEB COC(=O)c1ccc([C@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3onc(C)c32)cc1 8990471 JGMPWZVKYWJRFY-WZONZLPQSA-N 444.487 4.736 30 40 IJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(F)cc2)no1 13551836 VOSAZBBBJRYJHT-OAQYLSRUSA-N 436.439 4.692 30 40 IJEB O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)c1c([nH]n(-c3cc(Cl)ccc3Cl)c1=O)N2 18196385 GBXJHDLPYNUAAO-GOSISDBHSA-N 442.302 4.743 30 40 IJEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(C)c(C)c2)c2cccc(Cl)c21 32070750 NUTCPMISSPZHOZ-DEOSSOPVSA-N 432.911 4.953 30 40 IJEB Cc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCO4)c3ccccc3S2(=O)=O)c(C)c1 32984266 RJSWSOWSYQLIDK-UHFFFAOYSA-N 433.485 4.682 30 40 IJEB COc1cc(/C=C2\S/C(=N\c3ccc(C)cc3C)NC2=O)cc(Br)c1O 34846630 JJMPCVDPOOOQAK-SXGWCWSVSA-N 433.327 4.672 30 40 IJEB CCCCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)cc1OC 101140847 BAVHWPWMOMSXRK-UHFFFAOYSA-N 443.503 4.646 30 40 IJEB COc1cccc(N2C(=O)NC(=O)[C@H](C=Nc3ccc(/N=N\c4ccccc4)cc3)C2=O)c1 408535919 PAEOGIPGVZSENV-BKOKDNAXSA-N 441.447 4.712 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408781930 DEDLSMBAJHGVII-QUYTYNJFSA-N 428.941 4.523 30 40 IJEB O=[N+]([O-])c1ccc(COc2c(Br)cc(Br)cc2/C=N/O)cc1 409058096 RFBCEOPXMISSBQ-REZTVBANSA-N 430.052 4.507 30 40 IJEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cccc(Oc2nc(Cl)ncc2F)c1 409062843 BQRAHTFKMVINQI-YBEGLDIGSA-N 426.860 4.953 30 40 IJEB C#CCOc1c(I)cc(CNc2ccc(C)cc2C)cc1OCC 409115536 JPFFAZGXMRCBBC-UHFFFAOYSA-N 435.305 4.931 30 40 IJEB Cc1ccc(Cl)cc1/N=C1\C(=O)N(CN2CCN(c3ccccc3)CC2)c2ccccc21 1065947 WQOSLCJEEQYVMP-FVDSYPCUSA-N 444.966 4.896 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccccc1[N+](=O)[O-] 1202317 REMCRWXOWODPEW-UZUQRXQVSA-N 432.476 4.520 30 40 IJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCc1cc(C(=O)OC)c(C)o1 2648792 ARZKUNSWARHEFQ-UHFFFAOYSA-N 427.526 4.586 30 40 IJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(O)n[nH]c1N2 18200272 SIZCUYYRPHKPGZ-MEDUHNTESA-N 431.370 4.565 30 40 IJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102733942 BQSUYNZWWMXDTC-YDJIHCHBSA-N 438.867 4.661 30 40 IJEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(OCc2cccc4ccccc24)cc1)[C@@H]1C[C@H]31 226662799 UFGCTMJRHAWPPK-MLMAOJQPSA-N 448.522 4.806 30 40 IJEB O=C1/C(=C\c2ccccc2N2CCOCC2)S/C(=N\c2ccccc2)N1Cc1ccco1 408917011 KSMQPLGTTZMIBA-OBUXZSPNSA-N 445.544 4.920 30 40 IJEB C=CCOc1cccc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)c1 409315712 JRLPHZFWITXRFP-UHFFFAOYSA-N 426.314 4.559 30 40 IJEB CCOc1ccc(/C=N/OCC(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC 2634651 CLBVJMFXFJPXFB-WGOQTCKBSA-N 434.492 4.662 30 40 IJEB N#Cc1cccc(S(=O)(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 8746740 XCLJFOHHXJULEH-UHFFFAOYSA-N 445.422 4.630 30 40 IJEB CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1ccccc1Br)C2=O 8990134 YBWHNVDTXXBYME-ZDLGFXPLSA-N 431.282 4.786 30 40 IJEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1F 9285781 IYRQLPZITUQBIB-UHFFFAOYSA-N 447.470 4.815 30 40 IJEB Cc1ccccc1-n1c(SCC(=O)[C@H](C#N)c2ccccc2)nc2ccccc2c1=O 13148135 YPHZKMDZQKDHNT-HXUWFJFHSA-N 425.513 4.663 30 40 IJEB C=CCn1c(CNc2cccc(Cl)c2)nn(CC(=O)Nc2ccccc2C)c1=S 16768683 ZAVAGCBOZJWRCA-UHFFFAOYSA-N 427.961 4.813 30 40 IJEB C=CCn1nc(C)c(-c2cc(C(=O)Nc3ccc(CN4CCCCCC4)cc3)[nH]n2)c1C 19578223 JMUOCHKHCCSIJL-UHFFFAOYSA-N 432.572 4.704 30 40 IJEB O=C1C(=O)N(c2nccs2)[C@@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069951 DIDIEVUXBIJBPG-UYTDBDHRSA-N 441.306 4.532 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@H]1c1cccc(Oc2ccccc2)c1 102508254 HTFOWIPLDZXGSL-HOGKFDNTSA-N 433.460 4.530 30 40 IJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)s1 136455524 FOXODRKQGQJNFL-HNNQCDMISA-N 440.506 4.995 30 40 IJEB CCCCCCCCNS(=O)(=O)c1cccc(N2C(=O)[C@H]3CC[C@@](C)(C2=O)C3(C)C)c1 408722997 YSFIIHRRDUBBRW-YKSBVNFPSA-N 448.629 4.641 30 40 IJEB C#CCOc1c(Cl)cc(C[C@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409139305 CKJIFDNTBTXMPW-QGZVFWFLSA-N 436.316 4.825 30 40 IJEB COc1cc([C@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(Cl)cc2)ccc1O 409181472 BBKBAVGGIRQUAN-YYYGAUAXSA-N 449.938 4.821 30 40 IJEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)OC(C)C)cc2)S1 409188392 YWKQMBPRGMDMBD-GRSHGNNSSA-N 444.940 4.870 30 40 IJEB COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Cl)c1OC 409276601 TYUOWXYDCNTPSD-UHFFFAOYSA-N 425.916 4.997 30 40 IJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)no1 1450538 XPWAICQSOKBNLQ-SFHVURJKSA-N 439.265 4.528 30 40 IJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@H]1c1ccc(O)cc1 2788571 CRKKVKADHCANPD-CJAUYULYSA-N 447.531 4.716 30 40 IJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccc(Br)cc1 9306077 SQTVVILMPWUKMX-UHFFFAOYSA-N 443.370 4.548 30 40 IJEB CCOc1ccccc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc2C1=O 9419180 CNUUGFVCDDEABI-XKZIYDEJSA-N 440.448 4.608 30 40 IJEB Cc1cc(N(CCC#N)S(=O)(=O)c2ccccc2)ccc1/C=N\c1ccc(C(=O)O)cc1 17211065 AAFNJGNFRKFZGE-ONUIUJJFSA-N 447.516 4.553 30 40 IJEB CCOc1ccc2nc(NCCCNC(=O)C34CC5CC(CC(C5)C3)C4)c(C#N)cc2c1 19519947 BPIRTBWVCKKSTC-UHFFFAOYSA-N 432.568 4.640 30 40 IJEB C=CCn1c(SCC(=O)NC2c3ccccc3-c3ccccc32)nnc1-c1ccco1 29550730 JPBGRWFOFKTICZ-UHFFFAOYSA-N 428.517 4.702 30 40 IJEB N#CCn1c(CN(Cc2ccc(F)cc2)C2CC2)nc2scc(-c3ccccc3)c2c1=O 57286422 JYYYMWHGFRLISJ-UHFFFAOYSA-N 444.535 4.952 30 40 IJEB CCCCCCCCn1c2nc3ccccc3nc2c2c(=O)n(C[C@H]3CCCO3)cnc21 97952164 DKKZAGZJRHJKRD-GOSISDBHSA-N 433.556 4.834 30 40 IJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)c1 102930243 HSYQGXQUIWRJOP-NXLSWJSLSA-N 442.515 4.836 30 40 IJEB C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 408844846 POMCKACLEGIJMF-QHCPKHFHSA-N 445.515 4.782 30 40 IJEB Cc1cc(/N=C\c2ccc(OCC(=O)OC(C)C)cc2)ccc1I 409188723 FQRUDJXIQTUZCG-NHDPSOOVSA-N 437.277 4.681 30 40 IJEB CCCN1C(=O)/C(=N\OCC(=O)c2cc(C)n(Cc3cccs3)c2C)c2ccccc21 2646127 WGLSLPQJVCXDGA-BZZOAKBMSA-N 435.549 4.575 30 40 IJEB C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2)s1 9088401 YTIAEJTYHYRUOB-OAHLLOKOSA-N 441.559 4.661 30 40 IJEB COc1ccc(Cl)cc1NC(=O)CSc1nc2c(cc1C#N)C(=O)CC(C)(C)C2 9122176 VODKPBVZVGMILS-UHFFFAOYSA-N 429.929 4.501 30 40 IJEB N#CCCN(C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1)c1cccc(Cl)c1 9549315 KBEKQTYFOFZNEC-UHFFFAOYSA-N 446.890 4.675 30 40 IJEB C=CCn1c(CNc2cccc(Cl)c2)nn(CC(=O)Nc2ccc(C)cc2)c1=S 16768722 DNCAZLDOQFCMSN-UHFFFAOYSA-N 427.961 4.813 30 40 IJEB O=S(=O)(N/N=C/c1ccccc1OCc1ccc(Cl)cc1)c1ccc(Cl)cc1 17099418 VXFCRMQCLLXTCL-YDZHTSKRSA-N 435.332 4.885 30 40 IJEB O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NC1CCCC1 21722534 STCDTOZORFXALC-AREMUKBSSA-N 447.535 4.626 30 40 IJEB CCOc1ccc(C(=O)C2=CN(c3ccc(C#N)cc3)c3cc(F)ccc3S2(=O)=O)cc1 32984456 AQPGJXWCBGBMBB-UHFFFAOYSA-N 448.475 4.746 30 40 IJEB COc1ccc(CCN(C)CC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC 65739557 AREHFLBSUIDYNI-SANMLTNESA-N 440.584 4.703 30 40 IJEB in-vitro CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(F)cc2)cc1 78547277 OLHQUBOMOKKARN-JOCHJYFZSA-N 441.499 4.618 30 40 IJEB C=CCOc1cccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)c1 215241800 HPFFWGVSCOECLY-UFWORHAWSA-N 429.881 4.870 30 40 IJEB Oc1cc(Cl)ccc1/N=C\c1cc(Br)c(I)o1 408950475 FHBNCOQMCHPUNN-WCSRMQSCSA-N 426.435 4.756 30 40 IJEB O=C1NC(=Nc2ccc(F)cc2)S/C1=C/c1cc(Cl)cc(Br)c1O 408966242 OASCLYSITLZJSG-AWNIVKPZSA-N 427.682 4.839 30 40 IJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(C(C)=O)cc1 996769 COZPTWCGKLLYJK-AGHKFTSRSA-N 435.549 4.652 30 40 IJEB CCOC(=O)c1sc(-c2ccc(OC)c(OC)c2)cc1NC(=O)c1ccc(C#N)cc1 14158440 OSFRVBNNTFEQDL-UHFFFAOYSA-N 436.489 4.733 30 40 IJEB C=CCn1c(SCC(=O)N[C@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccncc1 16046226 IVJBJDGYZNRZFL-CYBMUJFWSA-N 448.379 4.802 30 40 IJEB CN(C)c1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)cc1 16265889 XLKXFYMQMKUAID-YMVPSHTBSA-N 444.560 4.918 30 40 IJEB C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)CCc4ccccc4)sc3C)cc21 19820221 NKNVQDPZYDBCGX-UHFFFAOYSA-N 433.533 4.601 30 40 IJEB Cn1cc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c2ccccc21 28182704 NKHDKWNKXMSYJM-MXAYSNPKSA-N 439.467 4.917 30 40 IJEB C=CCc1ccccc1OC[C@@H](O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O 32854252 JCPOTHNASLDBQN-FQEVSTJZSA-N 432.545 4.602 30 40 IJEB COc1c2c(c(OC)c3occc13)O[C@](O)(C(F)(F)F)/C(=C/Nc1ccc(C)cc1)C2=O 100787591 AWEHTLPFWQAHGI-OQHXPNFOSA-N 449.381 4.580 30 40 IJEB biogenic COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(F)cc1 408740155 DQTYKQUCVNCCPE-FSJBWODESA-N 440.387 4.676 30 40 IJEB N#Cc1c(N[C@@H](NC(=O)Cc2ccccc2)C(Cl)(Cl)Cl)sc2c1CCCC2 3027523 PMYBWSVKMBIJIT-GOSISDBHSA-N 442.799 4.966 30 40 IJEB CCN(CC)S(=O)(=O)c1ccc(Oc2ccccc2)c(NC(=O)c2ccc(C#N)cc2)c1 9128914 WGIXAZQAOACMQC-UHFFFAOYSA-N 449.532 4.633 30 40 IJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 9427758 IYIKTKKXSCCPAH-QHCPKHFHSA-N 445.471 4.582 30 40 IJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20233481 IZARCNOONNIBPU-DEOSSOPVSA-N 448.563 4.562 30 40 IJEB CC(=O)c1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 20558814 XLCLHCJRGANLNI-BUVRLJJBSA-N 446.528 4.684 30 40 IJEB CCCCC(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CC(C)(C)SC3)CC1 20840863 YOTFMZLLZNFXJR-UHFFFAOYSA-N 438.597 4.620 30 40 IJEB O=C1[C@@H](Cc2ccc(F)cc2)S/C(=N/N=C/c2ccccc2O)N1CCc1ccccc1 100924483 CRUHVQAHHRHAFG-XQQWXCBZSA-N 447.535 4.651 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccc(F)cc4)cc3)c2C)C1=O 409146128 JSBQZZUFYHLFNV-BUVRLJJBSA-N 445.494 4.891 30 40 IJEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccncc1 409291970 CLMUEGUKNXEYEN-UHFFFAOYSA-N 445.276 4.849 30 40 IJEB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1 3445563 DRPAUPHSUHXVRD-QGZVFWFLSA-N 440.528 4.685 30 40 IJEB COc1ccc(C(=O)O/N=C(/c2ccc(OC)cc2)[C@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 8857130 JZUFUKPTMPEVPI-OHVQPWFLSA-N 445.471 4.797 30 40 IJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(C)cc3)sc2c1 9045400 ORLGUUYLGBZGDC-HXUWFJFHSA-N 446.484 4.989 30 40 IJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2cccc(O)c2)sc1C 9271374 JOJBZYDAWSFNHY-SFHVURJKSA-N 440.908 4.902 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCc2cccs2)ccc1Cl 9503447 ZKENILLMSLQPGB-UHFFFAOYSA-N 446.981 4.713 30 40 IJEB O=C1CS/C(=N/c2ccc(Br)cc2)N1c1ccc(Br)cc1 12625775 HQMWNCPUQKKBKD-OBGWFSINSA-N 426.133 4.979 30 40 IJEB COc1ccc([C@H]2N[C@@H](c3ccc(OC)cc3)C[C@](O)(C#Cc3ccccc3)[C@H]2C)cc1 13371125 HMDKFBMFWMDKHX-PCULNXKLSA-N 427.544 4.898 30 40 IJEB O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Cl)cc(Br)c2O)c(Cl)c1 16385801 FGUGXSWNDSBUAE-UFWORHAWSA-N 433.089 4.901 30 40 IJEB COc1ccc(/N=C2/NC(=O)/C(=C\c3cn(Cc4ccccc4F)c4ccccc34)N2)cc1 19631634 GWEJUZPSOVXRHB-OEAKJJBVSA-N 440.478 4.585 30 40 IJEB CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19644601 YNPLALOYFKNWLX-DVECYGJZSA-N 446.503 4.908 30 40 IJEB Cc1ccc(CNc2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(C)cc2)cc1 32828916 YNPLCUPAHMMKDP-HSZRJFAPSA-N 442.544 4.897 30 40 IJEB C#CCOc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1OC 409091463 QSFUKSLNFHEMHG-DICXZTSXSA-N 448.544 4.921 30 40 IJEB CCOc1ccc(/N=C2/S[C@@H](Cc3cc(OC)c(OC)cc3Cl)C(=O)N2CC)cc1 409142808 FZPPPKBQLIWKMS-YVURAWIMSA-N 448.972 4.950 30 40 IJEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1F 409359365 IXYRVKWLOGQQKA-UHFFFAOYSA-N 446.548 4.907 30 40 IJEB C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)c1 2377925 JSOLOYWJBYKFKB-FQEVSTJZSA-N 445.500 4.576 30 40 IJEB C=CCOc1cccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CC)CC)c1 2431175 CMSASZSHCIMRAZ-XMMPIXPASA-N 446.547 4.635 30 40 IJEB NC(=S)N/N=C/c1cc(Cl)c(OCc2ccccc2Cl)c(Br)c1 2726927 SQQWHMHZEDGTEB-IFRROFPPSA-N 433.158 4.502 30 40 IJEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@H](C)C(=O)O 4028992 WSZZGSWXNSKKNT-CXDGNLENSA-N 431.573 4.727 30 40 IJEB biogenic COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1cccc(Br)c1 9010492 KFPOOBLYEBYBKQ-GCKAQTDUSA-N 441.325 4.680 30 40 IJEB CCOc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)[nH]c2c1 12539551 SCFOTVDCRVGDEZ-GFCCVEGCSA-N 426.567 4.750 30 40 IJEB Cc1cc(C)nc(N/C(=N/C(=S)Nc2ccccc2)NCCc2c[nH]c3ccccc23)n1 14158072 OIGDSAQNENZYIZ-UHFFFAOYSA-N 443.580 4.572 30 40 IJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]nc(O)c32)cc1OCc1ccccc1 18195566 DBEPXIIBXWAIFC-OAQYLSRUSA-N 445.519 4.904 30 40 IJEB CC(C)c1cccc(C(C)C)c1NC(=O)CO/N=C(/N)c1cccnc1N1CCCCC1 48344509 LWLGAVHQXASKNQ-UHFFFAOYSA-N 437.588 4.594 30 40 IJEB COc1ccc(/N=C2/S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2ccccc2)cc1 55211630 AUQLFDJUAJZFGP-SIHNDCSESA-N 445.544 4.856 30 40 IJEB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccsc3c2=O)c(C)c1 57488685 HCPCLTNEZBRCBA-UHFFFAOYSA-N 446.557 4.667 30 40 IJEB CCNC(=O)COc1ccc(/C=C2/CCc3nc(-c4ccccc4)sc3C2=O)cc1OC 96314556 SGILZCAJLLWBPE-AQTBWJFISA-N 448.544 4.546 30 40 IJEB Cc1c(/C(=N/O)C(F)(F)F)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1 100103196 MWWJKJPBJOCABZ-PLRJNAJWSA-N 440.418 4.736 30 40 IJEB CCOc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(F)cc3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1 239412444 SRUCGZGLBWELGI-ISJGIBHGSA-N 425.500 4.623 30 40 IJEB CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 409172104 HLHFEPAZFMCMAO-VCHYOVAHSA-N 443.322 4.956 30 40 IJEB CCOc1cc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O 409313521 CFPNITJANPLTGZ-ZDUSSCGKSA-N 444.329 4.659 30 40 IJEB COc1ccc2[nH]c(CN3CCC[C@H]3c3csc(Nc4cc(C#N)ccn4)n3)cc2c1 585295176 OLIMPXZJDSQDLR-NRFANRHFSA-N 430.537 4.980 30 40 IJEB COc1cc2c(cc1OC)[C@@H](C#N)N(C(=O)c1ccccc1)C=C2OC(=O)c1ccccc1 1619782 PNLQYXMGIZJFMN-OAQYLSRUSA-N 440.455 4.580 30 40 IJEB Cc1cc(C(=O)OCC(=O)Nc2c(C#N)oc3ccccc23)c(C)n1-c1ccc(F)cc1 9220691 YJUYNAJRMUNKRO-UHFFFAOYSA-N 431.423 4.647 30 40 IJEB N#Cc1ccc(-c2csc(NC(=O)c3ccc(C(=O)C(=O)c4ccccc4)cc3)n2)cc1 9822876 MVTIPILKHALXDS-UHFFFAOYSA-N 437.480 5.000 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)c2c[nH]c3ccccc23)nnc1[C@@H]1COc2ccccc2O1 13117222 QELPYBVBDBHTLZ-VFNWGFHPSA-N 446.532 4.821 30 40 IJEB N#Cc1cc(-c2cccs2)c(=O)[nH]c1SCC(=O)c1ccc(Br)cc1 16430701 MCPCOSCPAHXIJU-UHFFFAOYSA-N 431.336 4.713 30 40 IJEB N#Cc1c(NC(=S)NC(=O)c2cccc(OCc3ccccc3)c2)sc2c1CCC2 17098545 AZLHJZZTKWQTDG-UHFFFAOYSA-N 433.558 4.814 30 40 IJEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccccc2Cl)c(OCC)c1 59535724 GKXNFBAYVHIZQA-FOKLQQMPSA-N 426.369 4.789 30 40 IJEB CC(C)OC(=O)c1cccc2c1-c1ccccc1/C2=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 102355163 WNNFAPNJDPLWIE-YYDJUVGSSA-N 446.419 4.913 30 40 IJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)o1 102667650 GPMBIALFYZEGMB-KZVIGXRYSA-N 429.472 4.533 30 40 IJEB C=CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1OC 106781947 DRUKEZVSEVGWKX-QNGOZBTKSA-N 425.506 4.684 30 40 IJEB Cc1nnc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(C#N)cc2)C(=O)O)o1 408632025 BXWVCOHABYFLBQ-NVMNQCDNSA-N 427.869 4.700 30 40 IJEB COc1ccc(-c2nc(-c3c[nH]c4cccc(C#N)c34)[nH]c2-c2oc(C)cc(=O)c2O)cc1 1547211704 FBCJOERAJHSXHP-UHFFFAOYSA-N 438.443 4.740 30 40 IJEB biogenic CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccccc2)C1=O 2259190 CQTZRWVVIICKOU-LSIOVLHASA-N 425.554 4.728 30 40 IJEB O=C(C[C@H]1S/C(=N\N=C2CCCCC2)NC1=O)Nc1cc(C(F)(F)F)ccc1Cl 8451662 MZOCYHSQZJDYIA-CQSZACIVSA-N 446.882 4.595 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccc(F)cc2)cc1 9110421 CHYGGQOOZKMRHY-OAQYLSRUSA-N 431.419 4.615 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(C)C)cc2)cc1 9241488 BZBCOWCEHZYVGM-JTHBVZDNSA-N 435.520 4.576 30 40 IJEB N#CCCN(C(=O)CSc1nnc(Nc2ccccc2F)s1)c1ccc(F)cc1 10316238 PHBRTKHJHDBRJN-UHFFFAOYSA-N 431.493 4.599 30 40 IJEB C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2)C1=O 13893717 OZCLWAMFWADOPP-LDADJPATSA-N 428.307 4.698 30 40 IJEB COc1ccc(-c2cc(SCCN3CCOCC3)c(C#N)c(-c3ccccc3)n2)cc1 20459427 XBWAAVXVDSDCKR-UHFFFAOYSA-N 431.561 4.720 30 40 IJEB COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)s3)=C(C(F)(F)F)Nc3ncnn32)c1 36611865 CBMSZUZTXORZEV-CQSZACIVSA-N 440.834 4.716 30 40 IJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 102526091 QWLJMEJVNWTCKM-NHFXJNLRSA-N 427.928 4.706 30 40 IJEB C=CCOc1cccc(NC(=S)NCc2nc(-c3cccc(Br)c3)no2)c1 225826234 MQQOLQWFEZLOAT-UHFFFAOYSA-N 445.342 4.551 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1C)OCO2 409318078 WSVPCPMWCFAAKA-LBPRGKRZSA-N 442.313 4.592 30 40 IJEB C#CCn1cc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)c2ccccc21 409321488 HWDUYZLAIKCBSL-UHFFFAOYSA-N 447.336 4.582 30 40 IJEB COc1ccc(NC(=O)c2c(/N=C/c3cc(Cl)cc(Cl)c3OC)cnn2C)cc1 825432 DZWUQQLLQKZDHD-AUEPDCJTSA-N 433.295 4.747 30 40 IJEB CC[C@@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 937295 CMYRDBALZSJNJN-ACJLOTCBSA-N 434.565 4.733 30 40 IJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)cc1 2055147 OVCXGWGHROAAMG-QFIPXVFZSA-N 425.525 4.559 30 40 IJEB COCCN1C(=O)/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)S/C1=N\c1ccccc1 8400610 KHQQAOOBRYIXIM-LPCFMYKTSA-N 448.500 4.895 30 40 IJEB N#CCCN(C(=O)CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)c1ccccc1 8820479 NIOSPEVSQUIKAM-NHGYFMBTSA-N 447.585 4.781 30 40 IJEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cc(F)cc(F)c1)n1nc(C(F)(F)F)nc1N2 9242686 WSVBWDUDCKPECK-XLFHBGCDSA-N 436.340 4.584 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2OCC)nnc1-c1ccc(Cl)cc1 9307174 WLXJWEYGKCCLNS-UHFFFAOYSA-N 428.945 4.914 30 40 IJEB CCOc1cc(/C=N/[C@H]2CCS(=O)(=O)C2)ccc1OCc1ccc(Cl)c(Cl)c1 35655294 SRXFSYVSKXWKTR-IMQYADFFSA-N 442.364 4.577 30 40 IJEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc(Cl)cc2)=N1 57401784 NZKHCIYWXBKUMM-UHFFFAOYSA-N 449.363 4.915 30 40 IJEB CC/N=C1\S/C(=C\c2cc(C)n(-c3cc(C(=O)OC)ccc3Cl)c2C)C(=O)N1CC 59104379 RJOFVYQLXDCOAF-WRANEOQNSA-N 445.972 4.846 30 40 IJEB CCCCCCCOc1ccc(C(=O)N(Cc2ccc(C)o2)[C@H]2CCS(=O)(=O)C2)cc1 100954743 BPSUZESADFJBPB-NRFANRHFSA-N 447.597 4.767 30 40 IJEB COc1cc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)ccc1O 102522197 SFVKVNQDHBYUPI-MOBKVPTQSA-N 449.890 4.989 30 40 IJEB C=CCN(Cc1ccc(C(=O)N2CCc3ccccc32)cc1)S(=O)(=O)c1ccc(C)cc1 224480022 JOBYWFFJMAWCCB-UHFFFAOYSA-N 446.572 4.575 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)SC1=S 408571836 CTABLWSXOHYNCY-UYRXBGFRSA-N 438.574 4.708 30 40 IJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c([N+](=O)[O-])cc1O 408730909 VOTDQRIDITXYDZ-UHFFFAOYSA-N 441.480 4.709 30 40 IJEB C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc(OCC)c1OCC 408932109 UDWPJXBZLNTWAS-MOSHPQCFSA-N 440.927 4.959 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccccc2Cl)C1=O 409129221 FMXWEKHIWFWNFW-GZTJUZNOSA-N 447.716 4.760 30 40 IJEB C#CCOc1c(CC=C)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OCC 409208490 CMZXVWTYSRWIDI-LPCFMYKTSA-N 426.582 4.915 30 40 IJEB CCOC(=O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)c1C#N 677129 AFKWLEHNBZDZDO-UHFFFAOYSA-N 434.517 4.960 30 40 IJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCOc2ccc(/C=C/C)cc2OC)CC1=O 6014698 QOSYHYFLASJACX-BFSLETRISA-N 431.536 4.659 30 40 IJEB Cc1ccc(Nc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCC4)s2)cc1 8896410 RDXNGMCDVRJRLY-UHFFFAOYSA-N 427.580 4.743 30 40 IJEB C=CCN1C(=O)[C@](O)(CC(=O)c2cccc3ccccc23)c2cc(Br)ccc21 8920492 FPSNYRVBCXHIEQ-QHCPKHFHSA-N 436.305 4.596 30 40 IJEB Cc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@@H]3c1cccnc1 9433883 CPXDSAAKOCLZDB-FQEVSTJZSA-N 437.503 4.662 30 40 IJEB C=CC/N=C/C1=C(Sc2ccccc2)C2=C(CC1)[C@@H](C(=O)OCC)[C@@H](NC(C)=O)S2 9943254 YHDZICAALBNHPU-MWQAXTTASA-N 442.606 4.726 30 40 IJEB O=C1CCCC2=C1[C@@H](c1ccc(Br)cc1)c1c(nn(-c3ccccc3)c1O)N2 12348120 FRZKFQROIYGNJH-GOSISDBHSA-N 436.309 4.905 30 40 IJEB C[C@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc(-c2ccc(Br)cc2)o1 12812504 KGDCRFHLXQRDJU-AWEZNQCLSA-N 425.282 4.664 30 40 IJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccs2)cc1 27061656 HJTGMUABDVHZGN-SFHVURJKSA-N 439.514 4.769 30 40 IJEB CCOc1ccc(C(=O)C2=CN(c3cccc(C#N)c3)c3ccccc3S2(=O)=O)cc1 32984308 RCCAJPMAEVJQKE-UHFFFAOYSA-N 430.485 4.607 30 40 IJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@H]2c2ccc(C)cc2)cc1C 103143756 SQAGYTUMVQYGMZ-AYWGPLOBSA-N 437.536 4.550 30 40 IJEB Cc1ccc(Cl)cc1N/N=C1\C(=O)N(C2CSC2)c2ccc(Br)cc21 223761895 GPEMZKIRYCGZER-XLNRJJMWSA-N 436.762 4.689 30 40 IJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cc(C)ccc1C 408574629 AQWGIHWRHIRSDL-UHFFFAOYSA-N 441.483 4.792 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(Cl)c3)cc2)SC1=S 408578265 WZIPKWIDAKULCC-WQRHYEAKSA-N 444.965 4.745 30 40 IJEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(O)c([N+](=O)[O-])c3)S2)cc(C)c1Br 408754804 IRMADNUDYJBBAN-NVNXTCNLSA-N 448.298 4.571 30 40 IJEB C=CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC 408899735 VNMNQRHRZONVAU-UHFFFAOYSA-N 427.928 4.957 30 40 IJEB CCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccc(C(=O)OC)cc3C2=O)cc1 2027586 ZINCTFNRVPNLRC-UHFFFAOYSA-N 437.492 4.791 30 40 IJEB C=CCn1c(SCC(=O)Nc2c(C)cccc2CC)nc2sc(C)c(C)c2c1=O 2375073 XGMISFBDXIAMHY-UHFFFAOYSA-N 427.595 4.862 30 40 IJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8827734 NOOPMZSNYSINOC-QFIPXVFZSA-N 432.476 4.863 30 40 IJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1c(C)cc(C)cc1C 17085300 RCAUWMUENXYAIX-HGFVNXKRSA-N 425.529 4.897 30 40 IJEB C=CCc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc(OC)c1OCc1ccccc1F 41078374 XYEJOFXBQQSZFA-NMESBGBPSA-N 447.466 4.592 30 40 IJEB CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc(Br)ccc1OCC#N 101524664 IUEXUIGJMRJHKV-BOPFTXTBSA-N 430.689 4.811 30 40 IJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 408794420 SFNLWDFIGFRNIR-OAQYLSRUSA-N 442.427 4.596 30 40 IJEB COc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)c(OC)c1OC 408961006 KXTRXQFEFGEVOK-NTEUORMPSA-N 439.320 4.911 30 40 IJEB CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)NC3CCCC3)c12 409124022 IRBYVHQZLNCQEQ-UHFFFAOYSA-N 426.516 4.725 30 40 IJEB Cc1nc(S/C(=C\c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)O)n[nH]1 409193544 GEVJRTWWQNEOGH-NVMNQCDNSA-N 439.566 4.550 30 40 IJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1 409299528 SYFUXVGFQRVBHD-UHFFFAOYSA-N 439.357 4.765 30 40 IJEB Cc1cc(OCc2ccccc2)c(C(=O)[C@@H]2O[C@@H]2c2cnn(-c3ccccc3)n2)cc1C 2278664 GCPJFEMNIXOLSF-FTJBHMTQSA-N 425.488 4.786 30 40 IJEB C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nc2scc(-c3ccco3)c2c1=O 2629860 KNNOMBRTEBTMRB-GDBMZVCRSA-N 443.594 4.691 30 40 IJEB Cc1c(C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)oc2ccc(Br)cc12 9283517 KOFYSTJQAOBZCY-UHFFFAOYSA-N 447.672 4.824 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(CC)cc2)cc1 9454150 NUAMPUWGBBPLRO-JOCHJYFZSA-N 432.476 4.727 30 40 IJEB CC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@]1(NC(=O)CCC1CCCCC1)C(F)(F)F 12402672 RRCFPWVTPVSCEO-QFIPXVFZSA-N 442.522 4.802 30 40 IJEB COc1ccc(-c2nc(CN(c3ccccc3)S(=O)(=O)c3cccc(C#N)c3)co2)cc1 12740661 PAUZDPIZIFILAA-UHFFFAOYSA-N 445.500 4.617 30 40 IJEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)N2CC[C@H]3CCCC[C@H]3C2)c1 25053156 WTKGAESWEAUWPB-UXHICEINSA-N 433.577 4.941 30 40 IJEB N#Cc1c(N2CCN(c3ncccn3)CC2)cc(-c2cc3ccccc3o2)c2c1CCCC2 96319422 MVJICVXYTMKQTB-UHFFFAOYSA-N 435.531 4.967 30 40 IJEB C=CCn1c(-c2ccc(OC)cc2)c(C)s/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 100688452 UOOMFTIHUCREER-QPLCGJKRSA-N 446.576 4.750 30 40 IJEB O=C(O)COc1cccc(/C=C2/S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1 408910274 GQTAXMMPZQYZLA-LPCFMYKTSA-N 430.485 4.959 30 40 IJEB COC(=O)c1ccc(N=C2S/C(=C\c3cccn3-c3ccc(OC)cc3)C(=O)N2C)cc1 408955576 XSBVGKZWKRAUIT-AQAUNXFGSA-N 447.516 4.506 30 40 IJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(OCC)c(OC)c2)C1=O 408996640 JOHITWJJJXGHFB-RGEXLXHISA-N 425.506 4.638 30 40 IJEB CCOC(=O)COc1cc(/C=N/c2sc3c(c2C(=O)OCC)CCCC3)ccc1OC 409216889 PNYRAOVQTNYRIM-ZMOGYAJESA-N 445.537 4.505 30 40 IJEB C=CCn1c(SCc2ccc(OC)cc2)nc2sc3c(c2c1=O)CC(C)(C)OC3 2268368 VBIVBUSUAADRMM-UHFFFAOYSA-N 428.579 4.796 30 40 IJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)nnc1-c1ccccc1 2630576 RDSMCDCNZKJAJL-CQSZACIVSA-N 437.594 4.754 30 40 IJEB Cc1ccc(CNS(=O)(=O)c2cc(/C(O)=N/c3ccc(C)c(F)c3)ccc2F)cc1 3022983 DYMCQDSYPHVGTE-UHFFFAOYSA-N 430.476 4.696 30 40 IJEB CCc1ccc(-c2nc(C(=O)N3CCN([C@@H](C#N)c4ccc(F)cc4)CC3)cs2)cc1 12870688 BSSDIAPXZYYIDJ-QFIPXVFZSA-N 434.540 4.534 30 40 IJEB COc1cc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1OC 18197530 PCUBQXMOXHBKEO-HSZRJFAPSA-N 437.492 4.642 30 40 IJEB Cc1ccc2cc(C#N)c(N3CCCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)nc2c1 20151484 HQPVKWCGPACMKQ-UHFFFAOYSA-N 428.580 4.670 30 40 IJEB C=CCn1c(SCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)nnc1-c1ccccc1OC 100954286 CONWIMDQLBXVHD-OSPHWJPCSA-N 440.613 4.659 30 40 IJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3)ccc2O1 102646072 UBIABAWBMUVICY-IYGWJSLMSA-N 425.484 4.632 30 40 IJEB C=CCc1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc(OC)c1OCC#N 408752331 DKIMEVKXVCNVLY-QNGOZBTKSA-N 433.533 4.780 30 40 IJEB CCOc1cc(/C=C2\S[C](Nc3cc(Cl)ccc3C)NC2=O)ccc1OCC#N 408814349 VKDBZXUWWOHNJO-UHFFFAOYSA-N 428.921 4.712 30 40 IJEB O=C(O)c1ccc(COc2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1 409038941 WEKYWVKTWTZYSG-WMDMUMDLSA-N 438.299 4.678 30 40 IJEB Cc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)c(C)n1-c1cccnc1 409130503 ICJLDSIOYKHYNG-ODLFYWEKSA-N 436.924 4.543 30 40 IJEB O=C(C[C@@H]1S/C(=N\N=C2CCCCCCC2)NC1=O)Nc1cccc(C(F)(F)F)c1 8385298 MWDLRJIWVAKLCG-INIZCTEOSA-N 440.491 4.722 30 40 IJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)c(OC)c2)cc1 9419759 QVLVYBLIKLIERR-WAIKUNEKSA-N 432.476 4.664 30 40 IJEB O/C(CSc1nnc(C/N=C(\O)c2cccc(C(F)(F)F)c2)o1)=N\C1CCCCC1 9518606 DDUGWHRQUWAYLU-UHFFFAOYSA-N 442.463 4.975 30 40 IJEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N/N=C/c1ccsc1 9612909 LFMOZJVCOSZXEJ-VXLYETTFSA-N 436.902 4.557 30 40 IJEB Cc1cc(/C=C2/NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 13546774 CGFNVIAVPOWBDM-WSDLNYQXSA-N 430.895 4.712 30 40 IJEB O=C1/C(=C\c2ccc(Cl)cc2)S/C(=N/c2ccccc2)N1CCCN1CCOCC1 27525786 ZAJKJXAUTYOMBX-VMVFDESDSA-N 441.984 4.666 30 40 IJEB Cc1c(/C=N/c2ccc(N3CCOCC3)c(Cl)c2)c(O)n2c(nc3ccccc32)c1C#N 27551087 UPCGAZNEACZBJQ-MZJWZYIUSA-N 445.910 4.614 30 40 IJEB CCCCCCCCCCCCNC(=O)c1c(O)c2cc(OC)c(OC)cc2[nH]c1=O 70673587 FHTYFVKAWQOXSA-UHFFFAOYSA-N 432.561 4.902 30 40 IJEB biogenic C=CCN(c1ccc(C(=O)Nc2ccccc2OCC)cc1)S(=O)(=O)c1ccccc1 224370481 PULXHLMOMPXLRA-UHFFFAOYSA-N 436.533 4.719 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2ccccn2)CC1 257310287 UEMTYRMGCUCHLY-UHFFFAOYSA-N 439.559 4.516 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2)n1Cc1ccco1 2624053 MCVBAAIJUSCOOB-UHFFFAOYSA-N 449.923 4.842 30 40 IJEB N#Cc1c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)sc2c1CCCC2 2782658 ZFSLQTFCCHVJNL-UHFFFAOYSA-N 445.544 4.721 30 40 IJEB CCN(CC)c1ccc(C(=O)NC(=S)Nc2nc(-c3ccc(C#N)cc3)cs2)cc1 3189898 PSDNNQOYXAMXGL-UHFFFAOYSA-N 435.578 4.655 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2cccc(F)c2)cc1 9086009 XZHMILWBMKHBML-OAQYLSRUSA-N 431.419 4.615 30 40 IJEB CC[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccc(F)cc2)C1=O 9358325 KNFQPRXODUIEKE-RJGADWEDSA-N 434.334 4.832 30 40 IJEB C=CCN(C(=O)CCN1C(=O)[C@@H](C)Oc2ccccc21)c1nc(-c2ccccc2)cs1 12854665 VUQWVKKNUBUUON-QGZVFWFLSA-N 433.533 4.533 30 40 IJEB C=CCn1c(SCC(=O)N2CCc3sccc3[C@H]2c2cccs2)nnc1C1CC1 24828012 CHHWGZQXUFJCQA-IBGZPJMESA-N 442.635 4.731 30 40 IJEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3CN3C[C@H](C)C[C@@H](C)C3)C1=O)cn2C 28182454 VKYHRZAQGUHHKK-RSAKMCAJSA-N 446.547 4.987 30 40 IJEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3sccc3C)c([N+](=O)[O-])c2)c(C)c1 33574128 PEBXRKDDMMDJAH-CIAFOILYSA-N 444.538 4.828 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408812128 NTRSIBVLHOWONO-UYRXBGFRSA-N 426.925 4.951 30 40 IJEB COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C(C)C)C2=O)c([N+](=O)[O-])cc1OC 408907584 NVWYULCFAGLUEJ-OESWBVNESA-N 427.482 4.624 30 40 IJEB CCOc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O 4066603 CHNVVVSHZRJHDW-HSZRJFAPSA-N 425.525 4.635 30 40 IJEB N#Cc1ccccc1-c1ccccc1C(=O)Nc1ccc2nc(N3CCOCC3)sc2c1 9375852 BOFYZASYJVWRAO-UHFFFAOYSA-N 440.528 4.924 30 40 IJEB Fc1ccc(-n2ncnc2-c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1 12338539 KUTUAXJQIVIFIG-UHFFFAOYSA-N 435.299 4.956 30 40 IJEB Cc1ccc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(OCC(=O)O)cc2)cc1 12348398 ZFCWBAUEQAGZTB-DEOSSOPVSA-N 443.503 4.517 30 40 IJEB CC(=O)N1C=Cc2ccccc2[C@@H]1CC(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1 12773443 XPGVFOYMYHDMDJ-QFIPXVFZSA-N 428.517 4.508 30 40 IJEB COc1ccc(/C=N/O[C@H](C)C(=O)N2CCc3ccccc3C2)cc1OCc1ccccc1 13137863 AVDSMIUSVICNAC-ZKQTYJKJSA-N 444.531 4.598 30 40 IJEB Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3N2)cc1 13387903 WYIAYQMXECAGGE-IEBWSBKVSA-N 425.414 4.976 30 40 IJEB O=C1[C@@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N1c1ccccc1 100975178 ADOPIQMSCCFUHR-KSHDEOPHSA-N 442.949 4.906 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@H]2c2ccc(F)cc2)no1 102368838 WXRBVCMDSGCNNP-JBCNATCCSA-N 436.439 4.536 30 40 IJEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1Cl 408570914 MHQDUHLKDWSCCX-HXUWFJFHSA-N 442.928 4.660 30 40 IJEB CCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1cccc(C)c1 408709590 UQUCTMVESZDEMJ-UHFFFAOYSA-N 437.584 4.730 30 40 IJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccccc1F 408880986 JSIOCFRLFPDTPP-FSJBWODESA-N 440.387 4.676 30 40 IJEB O=C1CCCC2=C1C(c1ccc(O)c([N+](=O)[O-])c1)C1=C(CCCC1=O)N2Cc1ccccc1 409048254 VVZIGSWRSNDWNX-UHFFFAOYSA-N 444.487 4.914 30 40 IJEB CCOc1ccc(Cl)cc1/C=C1\SC(=Nc2ccc(OC)cc2)N(CCOC)C1=O 409100405 NCLRKMSBOVNQOK-OMSSWJLUSA-N 446.956 4.998 30 40 IJEB CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1ccc(C)cc1 409142568 LVSCIYWYACVFBK-UHFFFAOYSA-N 441.487 4.513 30 40 IJEB COc1cc(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1OC 409211688 OBCYYVQFLQLTRC-JUDSMDKYSA-N 427.364 4.555 30 40 IJEB COC(=O)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 6136099 JHYWDBCWXYVEAB-PCLIKHOPSA-N 439.479 4.591 30 40 IJEB CO/N=C/C(C(=O)Nc1ccccc1C(F)(F)F)C(=O)Nc1ccccc1C(F)(F)F 8873271 YIHKZVINLLQFEP-NSKAYECMSA-N 447.335 4.550 30 40 IJEB CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C[N+](C)(C)CC(=O)O[C@H]1C[C@H]3CC[C@]1(C)C3(C)C)C2 12659529 BCSKVRAVCGLWAX-DHAZPCEWSA-N 434.641 4.579 30 40 IJEB CN(Cc1cc(Br)ccc1F)C(=O)NCCSCc1ccccc1C#N 195733347 LBFDZOHCTGNOIK-UHFFFAOYSA-N 436.350 4.535 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(CC)CC)o1 1531312281 QJROZIFDYNRDSR-JMKVTYIUSA-N 445.361 4.994 30 40 IJEB COC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(OC)cc2)c1C#N 660091 JPZJUHQIJVGZLZ-UHFFFAOYSA-N 438.530 4.582 30 40 IJEB N#Cc1ccc(-c2ccc(F)cc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCC2 663330 CXXVUCMTJLITRN-UHFFFAOYSA-N 434.521 4.912 30 40 IJEB aggregator CC(C)CCSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 937284 CGLHZYDKWVIUFQ-IBGZPJMESA-N 448.592 4.980 30 40 IJEB O=C1CCCC2=C1[C@H](c1cccc(O)c1)c1c(O)nc(SCc3ccccc3F)nc1N2 959864 WPHJNDCAFJNKJC-IBGZPJMESA-N 449.507 4.884 30 40 IJEB COc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1 9850188 CXVTZFWEJPUKAX-TYGLDRHGSA-N 431.517 4.860 30 40 IJEB COc1ccccc1-n1c(SCC(=O)c2ccc(C#N)cc2)nc2cc([N+](=O)[O-])ccc21 12560879 KNPKAYXGSISYGI-UHFFFAOYSA-N 444.472 4.789 30 40 IJEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C1/C(O)=Nc2c(Br)cc(F)cc21 14358949 YADDIYCBFSOGHH-UHFFFAOYSA-N 447.142 4.933 30 40 IJEB C=CCn1c(SCC(=O)[C@@H](C#N)c2nc(-c3ccccc3)cs2)nnc1-c1ccco1 26118290 XYMLLEOYUXZIOC-MRXNPFEDSA-N 447.545 4.816 30 40 IJEB O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1ccc(/N=N\c2ccccc2)cc1 408532043 HXQOAQMYGCQCAF-JYHNEMPASA-N 429.480 4.688 30 40 IJEB Cc1ccccc1-n1nc(C(=O)O)c(/C=C\c2ccc(Cl)cc2Cl)c(C#N)c1=O 409202070 YZTLOFICIKHTRX-CLFYSBASSA-N 426.259 4.588 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2F)cc1 8826826 KQYCITQJSGVRPR-LJQANCHMSA-N 438.480 4.691 30 40 IJEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 9124470 PXLJRIDIKFBGDY-VLIAUNLRSA-N 432.501 4.558 30 40 IJEB COc1ccc(/C=N/N=C2\S[C@H](C)C(=O)N2Cc2cccc3ccccc23)cc1OC 9380220 QIOQGXIHSVLWFB-YGBOHAQESA-N 433.533 4.711 30 40 IJEB CN(C)N1C(=O)C[C@@H](c2ccccc2C(F)(F)F)C2=C1C[C@@H](c1ccccc1)CC2=O 12413960 IPGLIEZMJKUHKI-AEFFLSMTSA-N 428.454 4.899 30 40 IJEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CC(C#N)(C#N)C(C#N)C#N 12660396 RTKFWGFLHGHLEO-AMKJHPCNSA-N 444.579 4.582 30 40 IJEB biogenic C=CCn1c(SCCC(N)=O)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 12785313 RVTVIVIVTSHXSF-UHFFFAOYSA-N 429.549 4.622 30 40 IJEB C=CCn1c(-c2ccccc2)cs/c1=N\c1ccc(C(=O)NCCN(CC)CC)cc1 16711540 IZVWXARRNRAFJX-RFBIWTDZSA-N 434.609 4.707 30 40 IJEB CC#CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCc1ccc(OC)cc1)C2 49171725 VVWASCOIHMFTSY-DQEYMECFSA-N 443.591 4.591 30 40 IJEB biogenic,in-vitro C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1Cl 108251089 RMBYKHXYCBDDFM-HNNXBMFYSA-N 440.956 4.584 30 40 IJEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)C[C@@H]4O[C@]432)C1 118930103 PYQLJWZNYPKLBI-MPWDCXDASA-N 426.553 4.829 30 40 IJEB C=CCN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc2c(c1)OCCO2 224838971 PHFWAFMLORTZIL-UHFFFAOYSA-N 433.835 4.511 30 40 IJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)cc1C 408574802 DEWCYSMUMSHBPR-UHFFFAOYSA-N 441.483 4.792 30 40 IJEB C#CCOc1ccc(Br)cc1/C=C(\Sc1nc2ccccc2o1)C(=O)O 408634584 RXMXRWQQOZYQCS-BOPFTXTBSA-N 430.279 4.820 30 40 IJEB CC(=O)OC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccc3c(c2)OCO3)c2ccccc21 852628 VXGVRIMXJVFHHH-JOCHJYFZSA-N 441.483 4.933 30 40 IJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OCC(=O)c3ccccc3)ccc2C1=O 2107801 NLZIKYUCWJRXFU-ROTLSHHCSA-N 446.455 4.590 30 40 IJEB biogenic COc1ccc(C(=O)OC2=C(Sc3ccccc3[N+](=O)[O-])C(=O)CCC2)cc1OC 3177586 QVQWWVQGLOOLQR-UHFFFAOYSA-N 429.450 4.526 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 8742475 SIAVOOYCTXTOSX-QHCPKHFHSA-N 428.488 4.649 30 40 IJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 8857866 IQCCCFQHUWHCCL-XMMPIXPASA-N 442.515 4.957 30 40 IJEB O=C(/C=C/C=C/c1ccccc1)C[C@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21 8927777 GUSNRNDBVDHXCS-ZSZQRWLMSA-N 427.475 4.789 30 40 IJEB CCc1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)n1CC 9226761 UZDOZQYFIVRIRG-ZDUSSCGKSA-N 431.631 4.675 30 40 IJEB C[C@@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1cccc(C#N)c1 9469148 CAYNJIUDRZTCFZ-QGZVFWFLSA-N 425.517 4.925 30 40 IJEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223208740 WGVUWCVMASSCJT-SANMLTNESA-N 444.550 4.701 30 40 IJEB CCOc1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc1OC 408752474 IMYSHGGQEILVIF-RQZCQDPDSA-N 433.873 4.547 30 40 IJEB C=CCOc1ccc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1Cl 409117320 ODZCTSMSRZMOOM-FQEVSTJZSA-N 439.895 4.970 30 40 IJEB C#CCOc1c(Cl)cc(C[C@@H]2SC(=O)N(c3cccc(Cl)c3)C2=O)cc1OC 409139303 CKJIFDNTBTXMPW-KRWDZBQOSA-N 436.316 4.825 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O 409326975 PJRKSXIXLAPJIZ-NSHDSACASA-N 434.721 4.914 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3[nH]2)n(Cc2ccc(F)cc2)c1C 9198380 MCGWNVSLBRXBAY-UHFFFAOYSA-N 433.512 4.771 30 40 IJEB CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)[C@H](C#N)c2nc(C)cs2)cc1 9766124 XAWINPAFSGECEB-IBGZPJMESA-N 426.538 4.567 30 40 IJEB Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)O[C@H](C)C(=O)Nc3ccccc3C#N)cc12 11478681 KDFQSYUMFRYSNY-CQSZACIVSA-N 448.479 4.590 30 40 IJEB COc1cc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc(OC)c1OC 13552821 UCYUTRZEGUHRIK-WAIKUNEKSA-N 446.503 4.967 30 40 IJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 13569269 FHFCIGMRDPYLII-OAQYLSRUSA-N 436.439 4.694 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1cccc(F)c1 13721279 MYZKHIAIZHRZJO-UHFFFAOYSA-N 426.513 4.824 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@@H](C)Oc1ccccc1 13850480 GGVGDYXMQKGCIV-OAHLLOKOSA-N 428.945 4.988 30 40 IJEB N#Cc1ccc(NCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 15122486 NXBNABWXDUZDBY-UHFFFAOYSA-N 438.409 4.880 30 40 IJEB Cc1cc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)c2C)ccc1Br 15223373 IJVRSNSDGYGFLO-YVNNLAQVSA-N 428.290 4.914 30 40 IJEB CSc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1 26456663 FQOFQLRGOCITIQ-IQMFZBJNSA-N 433.577 4.965 30 40 IJEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3cccnc3)sc2c1 26842608 AMZJYSOQIVMMPO-HXUWFJFHSA-N 445.500 4.992 30 40 IJEB C=CCN(C(=O)CSc1nnc(Cc2ccc(OC)cc2)n1C(C)C)c1ccccc1 32604440 YFEFUYMAIZNHIX-UHFFFAOYSA-N 436.581 4.770 30 40 IJEB COc1cccc2oc(-c3nc4ccccc4c(=O)n3N=Cc3cc(C)n(C)c3C)cc12 409297252 SVHBAYOIMAYFHH-UHFFFAOYSA-N 426.476 4.656 30 40 IJEB CC(C)(C)C1CCC(C(=O)Nc2ccc(S(=O)(=O)/N=C3\CCCCCN3)cc2)CC1 6051607 PLQMNFHUPHAOBC-UHFFFAOYSA-N 433.618 4.728 30 40 IJEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(C(C)(C)C)cc1 8836385 YISNYMCMCVRRRH-ZHHPLPSFSA-N 446.547 4.714 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OC)cc3)C(C)=C2C(=O)OCC)cc1OC 8872512 BAYXRGPSKYDMSZ-QNGOZBTKSA-N 449.503 4.536 30 40 IJEB CCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCN(C(=O)OCC)C3)cc1 9347617 QEZTVSJBZSKYFU-UHFFFAOYSA-N 427.526 4.566 30 40 IJEB O=[N+]([O-])c1cc(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1Cl 12465023 OUAAZFLOWQCWRL-QQXSKIMKSA-N 432.911 4.970 30 40 IJEB O=C(CSc1ccccc1/N=C/c1cccnc1Cl)Nc1ccc2c(c1)OCO2 215722554 DRFRFCNPRROIJL-BHGWPJFGSA-N 425.897 4.945 30 40 IJEB C=CCN(Cc1ccc(C(=O)N2CCC(C)CC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224481749 WHTVULAPHWQVQO-UHFFFAOYSA-N 447.000 4.589 30 40 IJEB C=CCOc1ccc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OC 409030505 DPRRIFBDBVQQCJ-XYOKQWHBSA-N 438.352 4.762 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OC 1531340569 JPJCXDCVKBUZRI-GHONEHJGSA-N 444.329 4.572 30 40 IJEB Cc1ccc(C(=O)c2ccccc2C(=O)OCC(=O)Nc2cc(Cl)ccc2C#N)cc1 3296352 PIMYVGRUHNENCB-UHFFFAOYSA-N 432.863 4.547 30 40 IJEB CCCn1c(S[C@H](C)C(=O)Nc2cccc(C#N)c2)nnc1-c1ccc(Cl)cc1 9464522 OXSAQAQERJPMHY-CQSZACIVSA-N 425.945 4.999 30 40 IJEB C=CCn1c(=O)c2ccccc2n2c(SCc3csc(-c4ccc(F)cc4)n3)nnc12 9670308 HHYQSIXXVKAGMT-UHFFFAOYSA-N 449.536 4.785 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(F)c2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 13567221 OFNCTGFGWDRLEC-MZNJEOGPSA-N 443.478 4.814 30 40 IJEB CC(=O)N1CCc2c(sc(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)c2C#N)C1 35586356 RBYSXBYJUJDLSE-UHFFFAOYSA-N 427.957 4.628 30 40 IJEB COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4nc5ccccc5s4)C3=O)n2)cc1 95249776 MLOIPKNMFRVSBU-MOHJPFBDSA-N 448.533 4.619 30 40 IJEB C=CCN(c1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(=O)(=O)c1ccccc1 224373383 VGARZZHGOKATQL-UHFFFAOYSA-N 428.460 4.598 30 40 IJEB COc1ccccc1N1C(=O)NC(=O)[C@H](C=Nc2ccc(/N=N\c3ccccc3)cc2)C1=O 408534474 MBFRJJBZRPLMNV-BFWVLLQCSA-N 441.447 4.712 30 40 IJEB CC[C@H](C)[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O 2293065 ZBNDZCYGCUNHBX-XOBRGWDASA-N 435.549 4.538 30 40 IJEB O=C(/C=C/c1ccco1)C[C@@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 8922931 STAQIVISCRLDLB-YVSHKSEASA-N 442.298 4.993 30 40 IJEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(Cl)c2)C3=O)cc1 9486631 XRPWGTCINHUAAL-MTJSOVHGSA-N 442.876 4.733 30 40 IJEB O=[N+]([O-])c1cccc(-c2ccc(/C=N\Nc3ccc(I)cc3)o2)c1 9934773 DIXUSYGUVDIXND-ODLFYWEKSA-N 433.205 4.905 30 40 IJEB C[C@H]1CCc2c(sc(NC(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)c2C#N)C1 12568116 YEKLSJLGYRPIJQ-AWEZNQCLSA-N 449.605 4.933 30 40 IJEB COc1ccccc1[C@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nnc(C(C)C)s1 13691334 OZNXCOIHYULFSM-INIZCTEOSA-N 441.534 4.515 30 40 IJEB C=CCNc1nnc(SC[C@H](O)CO[C@@H](c2ccccc2)c2ccccc2C)s1 24098029 VIPMOICCOWCKOR-QUCCMNQESA-N 427.595 4.704 30 40 IJEB CN1C(=O)/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)S/C1=N/c1ccc(C(=O)O)cc1 408793131 NNJNAJVEFMYNOR-POJNRUHKSA-N 449.444 4.787 30 40 IJEB C#CCOc1cc(Br)c(/C=N\Nc2ccc(C(F)(F)F)cc2)cc1OC 408932721 YVXRXLRJOZCJMA-KSEXSDGBSA-N 427.220 4.935 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OCC)c2)C1=O 409126772 CBGPVIZMIKUUOJ-WOJGMQOQSA-N 430.863 4.536 30 40 IJEB C=CCOc1c(Cl)cc(/C=C2\SC(NC(=O)c3ccccc3)=NC2=O)cc1OCC 409127512 NHAYHZFIHQJGLT-AQTBWJFISA-N 442.924 4.704 30 40 IJEB C#CCOc1ccc(/C=C2\SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)cc1OC 409182906 PVUSZJLWWPSUSQ-ZDLGFXPLSA-N 433.913 4.906 30 40 IJEB COC(=O)c1cccc(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)c1C 409188359 YNRIXCMVRUUMSD-VULFUBBASA-N 433.460 4.818 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1 409401775 CBIQZCYHQMXODZ-LATRNWQMSA-N 441.314 4.713 30 40 IJEB CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)N2 702480 BKMZIHRJPRNVII-CQSZACIVSA-N 436.364 4.999 30 40 IJEB CC[C@H](C)[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O 2293067 ZBNDZCYGCUNHBX-VBKZILBWSA-N 435.549 4.538 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccccc1OC 2443610 JNLOLZLOYISUMN-UHFFFAOYSA-N 444.944 4.533 30 40 IJEB CCOc1ccc(NC(=O)c2ccccc2)c(Nc2cc(C#N)c(C#N)cc2[N+](=O)[O-])c1 9192231 IXKJOBOWPFEGDZ-UHFFFAOYSA-N 427.420 4.733 30 40 IJEB O=C1/C(=C/c2ccc(Br)cc2)Oc2c1ccc1c2CN(Cc2ccncc2)CO1 9422703 GMXZMDFHTLLJAF-NHDPSOOVSA-N 449.304 4.812 30 40 IJEB COC(=O)c1sc(NC(=O)c2ccc(-c3cc4ccccc4oc3=O)cc2)c(C#N)c1C 9972132 QHXPYJQCQHBMFZ-UHFFFAOYSA-N 444.468 4.741 30 40 IJEB N#Cc1cccnc1Sc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1 12742540 AWUKMBLCWQBYIA-UHFFFAOYSA-N 438.310 4.767 30 40 IJEB C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)[C@H]1CCCN(c2ccc(C)cc2)C1 22255828 JAANKNDGPZURJI-QFIPXVFZSA-N 430.552 4.785 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2ccccc2)o1 102483001 LSSLWGZZRFZJLO-LFVOPCPISA-N 434.448 4.963 30 40 IJEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Br)c1 108174399 ZRGAYUWIVXBFHD-LSFURLLWSA-N 444.757 4.639 30 40 IJEB C=CCN(c1ccc(F)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(Br)c1 224883858 FCQMCCZSBBEITF-UHFFFAOYSA-N 434.714 4.632 30 40 IJEB C=CCn1c(SCc2nnc(-c3cccs3)o2)nc2scc(C3CC3)c2c1=O 3444567 HFKZOAKHMDMYBG-UHFFFAOYSA-N 428.564 4.925 30 40 IJEB CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(F)cc3)cc2)c1 8666115 FPELRVRVQZJDHZ-BUHFOSPRSA-N 438.480 4.638 30 40 IJEB aggregator CCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(F)c3)N(CC)C2=O)cc1 9601451 DZFNKPLEOJVFPJ-IPQBESIJSA-N 429.517 4.595 30 40 IJEB Fc1ccccc1-c1cs/c(=N\C[C@@H]2CCCO2)n1/N=C/c1ccccc1OC(F)F 13098884 YZAPRPOORVCEIN-RHTUEMPPSA-N 447.482 4.919 30 40 IJEB COc1ccc(NC2=C/C(=N/S(=O)(=O)c3cc(C)ccc3C)c3ccccc3C2=O)cc1 100822201 IRNGHXKMVCTYRZ-QYQHSDTDSA-N 446.528 4.682 30 40 IJEB O=C(/N=C1\N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc(Br)cc1 102947573 BDVAJADXDUWBQL-CLCOLTQESA-N 426.701 4.900 30 40 IJEB N#Cc1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)Nc4ccccc4)c3)C2=O)cc1 113560536 SCCAINGFXNRTCW-OAQYLSRUSA-N 442.500 4.626 30 40 IJEB CCn1c(N/N=C/c2cc(Br)cc(Br)c2O)nc2ccccc21 408692169 GEOYXUFULWWVJS-DJKKODMXSA-N 438.123 4.733 30 40 IJEB O=C(NCc1ccc(/C=N/c2cccc(C(F)(F)F)c2)o1)C(=O)Nc1cccc(Cl)c1 408773826 XOCUTBHEGLEPTE-KBKYJPHKSA-N 449.816 4.957 30 40 IJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1 408973379 MEBZGBRDUFJGKU-LIMMBSDMSA-N 428.492 4.670 30 40 IJEB COc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 409405563 OLHRXKZFEOPAHE-UHFFFAOYSA-N 434.839 4.516 30 40 IJEB COc1ccc([C@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2OC)C4=O)cc1 1081801614 AHCBRKZRFLJYLK-PPRFWAEMSA-N 428.440 4.761 30 40 IJEB O=C(/C(=N/Nc1ccc(Cl)cc1)C(=O)C(F)(F)F)c1ccc(Br)cc1 2286148 WNJAUYUMSOVXPH-QRVIBDJDSA-N 433.611 4.885 30 40 IJEB CCN1C(=O)/C(=C\c2cccc(Br)c2)S/C1=N\c1cccc(C(=O)O)c1 9305558 FNGNVAVBZHWYQI-JSDDMWTDSA-N 431.311 4.771 30 40 IJEB N#Cc1c2c(c(N3CCN(C/C=C/c4ccccc4)CC3)n3c1nc1ccccc13)CCC2 52538831 YDQYCICGQMSHMP-JXMROGBWSA-N 433.559 4.683 30 40 IJEB CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)C[C@@H]4O[C@]432)C1 118930102 PYQLJWZNYPKLBI-OCTDYZKHSA-N 426.553 4.829 30 40 IJEB 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(OCc2cccc3ccccc23)cc1 226662807 UFGCTMJRHAWPPK-YAZSJPPYSA-N 448.522 4.806 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1OCC 408961599 NTRSIBVLHOWONO-CPNJWEJPSA-N 426.925 4.951 30 40 IJEB CCOc1cc(Cl)c(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1OC 409174925 VTTNYVWDJUTHKS-DJKKODMXSA-N 428.897 4.855 30 40 IJEB COc1c(Cl)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409282960 PWLYQIQLBLPNGH-UHFFFAOYSA-N 440.887 4.897 30 40 IJEB C#CCOc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1OC 409289195 LHHKWOMGCZIPOG-UHFFFAOYSA-N 449.466 4.713 30 40 IJEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)C)cc2)c1 8818152 ZLXYUANNZUCZBR-DEOSSOPVSA-N 442.515 4.992 30 40 IJEB C=CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(C)n2)c1 8845989 KCYVQNJVRCPHOS-QHCPKHFHSA-N 442.446 4.950 30 40 IJEB C=C(C)COc1ccc2c(C)c(CCC(=O)Nc3ccc(NC(C)=O)cc3)c(=O)oc2c1 9409528 WVALLBZVKYQNFB-UHFFFAOYSA-N 434.492 4.586 30 40 IJEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(\C)c1ccc2ccccc2c1 12622082 AQEHEEXNZDDRJL-XQNSMLJCSA-N 440.525 4.615 30 40 IJEB C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3ccccc3F)c(OC)c2)C1=O 13939696 XTHJZTWJLWUZBC-WQRHYEAKSA-N 431.872 4.736 30 40 IJEB COc1ccc(O)c(/C=N/c2nc3cc(Br)c(Br)cc3n2C)c1 16363848 ILVMLYIEKNZGHG-UFWORHAWSA-N 439.107 4.563 30 40 IJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Cl)c1 19973799 ASWRJOXJCNQXMX-FQEVSTJZSA-N 430.932 4.552 30 40 IJEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc(-c2c(C)[nH]c3ccccc23)cs1 32760040 WOKAXYYSIBGYNO-UHFFFAOYSA-N 432.553 4.898 30 40 IJEB N#CCCN(C(=O)CN1CCC[C@@H]1c1cccc(Br)c1)c1ccccc1F 48299462 BRRKCUSWAHIIDX-LJQANCHMSA-N 430.321 4.672 30 40 IJEB CC(C)c1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(O)cc3)C(=O)c3ccccc32)cc1 100822376 YTPXJHDTZMTBKU-VYIQYICTSA-N 446.528 4.886 30 40 IJEB CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 102577230 MMCJKNHOKVGZTP-OAQYLSRUSA-N 429.520 4.765 30 40 IJEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)C2=O)s1 107895183 FOXODRKQGQJNFL-TXCNGVLFSA-N 440.506 4.995 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3C)C2=O)cc1Cl 408803143 LRZMTVLSCKMJPN-GXDHUFHOSA-N 431.275 4.533 30 40 IJEB C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2C)C1=O 408810526 TUTJXKAEVOVIDB-RVDMUPIBSA-N 431.275 4.533 30 40 IJEB C#CCOc1ccc(C[C@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC 409139642 CCEARPJDXRXFFN-HXUWFJFHSA-N 429.925 4.557 30 40 IJEB CCOc1ccc(C[C@@H]2S/C(=N/c3cccc(C(F)(F)F)c3)N(C)C2=O)cc1OC 409149910 VIURLDFFVCALIC-HJVPCKCQSA-N 438.471 4.917 30 40 IJEB C=CCc1cc(/C=N/N2C(=O)CSC2=S)cc(OCC)c1OCc1ccccc1 409340106 QMKVNQZOWWXCAU-YDZHTSKRSA-N 426.563 4.587 30 40 IJEB CCCCCCCn1c(O)c(C(=O)Nc2ccsc2C(=O)OC)c(=O)c2ccccc21 2290888 ASPVDJRWZODHDO-UHFFFAOYSA-N 442.537 4.778 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)c1cccc(OC)c1 12321201 RZXJLHSEMVPIJF-UHFFFAOYSA-N 442.512 4.524 30 40 IJEB N#Cc1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@@H](c2ccco2)N3)sc2c1CCC2 12848664 HYVVHPMYCAVJQI-BLLLJJGKSA-N 447.442 4.811 30 40 IJEB C=CCN(C(=O)CCCNC(=O)C12CC3CC(CC(C3)C1)C2)c1nc2c(s1)CCCC2 23263606 ZXKWQPWASWBTIP-UHFFFAOYSA-N 441.641 4.654 30 40 IJEB CCOc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1 102552101 QHCGQWKEZYLONQ-HOGKFDNTSA-N 444.443 4.754 30 40 IJEB COc1cccc([C@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1 102729295 CNMNCLHTRJQDLH-AYWGPLOBSA-N 440.455 4.771 30 40 IJEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nncs2)cc1 102800331 RFWDBCJGSVWHQQ-GHNGSUTGSA-N 437.496 4.601 30 40 IJEB CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(N4CCCC4)cc3)C(=O)N2C)cc1 408959730 DVVPZMJUTAGKAB-SNSRFIGSSA-N 435.549 4.697 30 40 IJEB CCN(CC)c1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)o1 409281245 MBJQTSRKABZSGN-UHFFFAOYSA-N 431.334 4.604 30 40 IJEB COc1cccc(N/C(S)=C(/C(=O)c2ccc(Cl)cc2)[n+]2ccc(N(C)C)cc2)c1 9403088 URZNANZPQDRTMA-UHFFFAOYSA-O 440.976 4.753 30 40 IJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)c2C#N)C1 32126455 XULKQOHEUSAPCX-ZDUSSCGKSA-N 441.578 4.626 30 40 IJEB CCNC(=S)N/N=C/c1ccc(OCc2cccc3ccccc23)c(Br)c1 35044389 IDNQYBYRFXEZDI-ZMOGYAJESA-N 442.382 4.999 30 40 IJEB C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1 100951276 QYCBSLXGZUSVHY-QGZVFWFLSA-N 445.972 4.876 30 40 IJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)n1-c1ccc(Cl)cc1Cl 408592475 YJNYNOGRFTZZAL-VAKBJYOESA-N 442.346 4.932 30 40 IJEB CCCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])S/C1=N\c1ccccc1 408907345 MGBIRTYBNVTDLZ-FOLIBTTPSA-N 427.482 4.626 30 40 IJEB N#Cc1c(N)ncc(-c2ccccc2)c1-c1cc(Br)cc(Br)c1O 408980009 PKJPRCJDRAXLMO-UHFFFAOYSA-N 445.114 5.100 30 40 IJEB COc1cc(-c2cc3c4ccccc4oc4nc(N)c(C#N)c(n2)c43)cc(OC)c1OC 585145616 DDHDUFPKWXCNRQ-UHFFFAOYSA-N 426.432 4.676 30 40 IJEB Oc1c(Br)cc(Br)cc1/C=N/c1ccc(N2CCOCC2)cc1 1500349 DLTOKVYCSIZWRQ-RGVLZGJSSA-N 440.135 4.504 30 40 IJEB Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(Cl)c2)c1 8440218 NIFFMYVWTUORQX-QFIPXVFZSA-N 449.938 4.822 30 40 IJEB Cc1cc(C)c(C#N)c(SCC(=O)Nc2ccccc2C(=O)N[C@@H](C)c2ccccc2)n1 8725952 MCYPYFUEVNXZJI-SFHVURJKSA-N 444.560 4.792 30 40 IJEB CCN(CC)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1 8872326 SRIJKYRKMKTRHL-LGUFXXKBSA-N 444.587 4.898 30 40 IJEB COc1ccc(CCNc2c3c(c(C#N)c4nc5ccccc5n24)CCCC3)cc1OC 9307612 KZLXERTWWCGZGA-UHFFFAOYSA-N 426.520 4.910 30 40 IJEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 9320283 JAFGIOLRCVIFAP-QKKBWIMNSA-N 446.528 4.812 30 40 IJEB COc1ccc([C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CCC3)c(OC)c1OC 13567915 NQJWRIOVFGKRMD-IBGZPJMESA-N 435.520 4.857 30 40 IJEB O=[N+]([O-])c1cc(/C=N/c2ccc(I)cc2)ccc1Br 15134783 NMRBVMKKLOSVPN-LZYBPNLTSA-N 431.027 4.713 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(OC)cc2)cc1 102866083 GABOWALXTHBLET-AYWGPLOBSA-N 444.487 4.505 30 40 IJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1 170064983 HVNNXCDGNAMIIS-FQEVSTJZSA-N 431.891 4.873 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(Cc2ccccn2)CC1 257234100 GSCXTQYNFLCKCV-UHFFFAOYSA-N 431.605 4.937 30 40 IJEB CCOC(=O)c1cccc(/N=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)c1 408967481 SFYQRTCDEKRSLW-YSMPRRRNSA-N 433.460 4.900 30 40 IJEB CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(O)c1 409071715 RYCCMLHTLKYRBG-UHFFFAOYSA-N 437.536 4.553 30 40 IJEB C#CCOc1cc(Br)c(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OCC 409101333 SRBPDLPDLWCJNU-YSURURNPSA-N 442.235 4.720 30 40 IJEB C#CCOc1c(I)cc(CNc2cccc(C)c2C)cc1OCC 409113544 GWEVLHHJSVXTGT-UHFFFAOYSA-N 435.305 4.931 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(OC)c1 1531346916 CUHMNPSWYKBWTN-GHONEHJGSA-N 444.329 4.572 30 40 IJEB CCOc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 4067373 HSQCTYYAVWBSLW-VWLOTQADSA-N 447.531 4.675 30 40 IJEB C=CCN(Cc1nc(-c2ccc(C)cc2)no1)S(=O)(=O)c1cc(Cl)ccc1Cl 9095344 ZNLNUYWDKWRBCL-UHFFFAOYSA-N 438.336 4.729 30 40 IJEB Cc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@H]3c1cccnc1 9433884 CPXDSAAKOCLZDB-HXUWFJFHSA-N 437.503 4.662 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1Cl 9463652 GKWCXFXKXZTWKZ-LJQANCHMSA-N 442.830 4.567 30 40 IJEB C/C(=N/Nc1ccc([N+](=O)[O-])cc1)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1 35363809 FZEKHZXQZJBWSQ-KQWNVCNZSA-N 436.424 4.797 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)CC(C)(C)C)C1 72391246 BAONSLOQKGLULF-HHHXNRCGSA-N 433.596 4.638 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2ccccn2)CC1 257236835 HDZUHOLAAMYVKC-UHFFFAOYSA-N 445.588 4.577 30 40 IJEB Cc1cc(N2CCCC2)c(C)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409288669 BGNYGSHXLLRWPG-UHFFFAOYSA-N 439.357 4.567 30 40 IJEB O=C(O)c1ccc(/C=C/C(=O)c2cc(Br)cc(Br)c2O)cc1 526059834 RQWFUBASIQAWBL-ZZXKWVIFSA-N 426.060 4.512 30 40 IJEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccccc3C)c3nc4ccccc4nc23)cc1 2385263 HJFKACRRQRVTRU-RWPZCVJISA-N 434.503 4.918 30 40 IJEB C=CCn1c(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2ccccc2o1 8881451 SLMKCUAFOMLOAY-AWEZNQCLSA-N 429.505 4.967 30 40 IJEB O=C1/C(=C/c2ccccc2Br)Oc2c1ccc1c2CN(Cc2cccnc2)CO1 8992186 SWKQGPCBUPUHGL-FBHDLOMBSA-N 449.304 4.812 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(C(C)C)cc1 9185036 JRZJLIIWTKBYAX-SBXHHDGASA-N 434.580 4.882 30 40 IJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 9272063 JWEOIZXQQXNMEH-MRXNPFEDSA-N 441.306 4.689 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)NCc2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1 9548721 PFYJFMMOLBBOEQ-HNNXBMFYSA-N 442.972 4.590 30 40 IJEB C=CCc1cccc(/C=N/Nc2nc(-c3cc4cccc(OC)c4oc3=O)cs2)c1O 13388219 VCQMFORFRSOTPK-WYMPLXKRSA-N 433.489 4.805 30 40 IJEB 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(OCc2cccc3ccccc23)cc1 100231569 UFGCTMJRHAWPPK-DORHXTGUSA-N 448.522 4.806 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102620163 ACDKQLKLIDXAQU-MOBKVPTQSA-N 444.443 4.538 30 40 IJEB CCN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N\c1ccc(C(=O)OC)cc1 408905935 GKHDDHFYGMWGIZ-SLHJDRLVSA-N 445.884 4.659 30 40 IJEB O=C1C[C@@H](c2cccnc2)c2c(ccc3c2O/C(=C\c2ccccc2OC(F)F)C3=O)O1 524734377 YVTDSUHUGWLZKM-WSLMLHKMSA-N 435.382 4.740 30 40 IJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1ccc(C(C)=O)cc1 996767 COZPTWCGKLLYJK-VHAJSEAWSA-N 435.549 4.652 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(Cl)cc2)cc1 1446542 LFLTYLJTHGYFMK-NRFANRHFSA-N 434.879 4.522 30 40 IJEB CCCCCC1=CC(=O)C=C(OC)[C@]12C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c12 1676042 LOGCRVAWKCZXQM-RUZDIDTESA-N 442.508 4.600 30 40 IJEB biogenic Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(F)cc2)no1 13551838 VOSAZBBBJRYJHT-NRFANRHFSA-N 436.439 4.692 30 40 IJEB CC[C@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2)C1=O 13563986 UGOSNZOLYFIZAU-NVHJWRPJSA-N 446.370 4.702 30 40 IJEB COc1cc(OC)c([C@H]2CC(=O)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1OC 13567856 XPRUGQROAIKWIL-QGZVFWFLSA-N 441.911 4.893 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(O)\C=C\c2ccccc2)[C@H]1c1ccccc1Cl 13617933 GORRAJAFVGSUAJ-PQIDUSIDSA-N 438.955 4.660 30 40 IJEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)cc3)cc2)ccc1OC 14400860 WFDUFZFZOGJDRW-UHFFFAOYSA-N 436.533 4.785 30 40 IJEB Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2c(O)ccc3c(C)cc(=O)oc23)cc1 96581456 XRTOHEDDVGDIHD-AFUMVMLFSA-N 448.500 4.667 30 40 IJEB O=C(O)COc1c(Cl)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl 409068241 UBNHVQDDZOPFMH-UHFFFAOYSA-N 437.275 4.585 30 40 IJEB NC1=C(C(F)(F)F)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)O1 1073608 XSSRILYYGUCXKA-RDTXWAMCSA-N 430.382 4.842 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C(C)=O)c2)c1 3611461 WFFBIZGXFJEVFT-UHFFFAOYSA-N 434.517 4.523 30 40 IJEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@@H](C(C)=O)[C@H]1c1ccccc1 6074070 USJFJCYRBXKELW-RJGXRXQPSA-N 442.353 4.848 30 40 IJEB COc1ccc(-c2c(C#N)c(SCC(=O)c3ccc(O)c(O)c3)nc3c2CCC3)cc1 9379760 RBZBNWVHXCBDRQ-UHFFFAOYSA-N 432.501 4.504 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)c1ccccc1F 12409945 MFQRSQSVVBRUKF-UHFFFAOYSA-N 430.476 4.654 30 40 IJEB COc1ccccc1[C@@H]1C(C(=O)c2cccs2)=C(O)C(=O)N1c1nnc(C(C)C)s1 13691335 OZNXCOIHYULFSM-MRXNPFEDSA-N 441.534 4.515 30 40 IJEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc([N+](=O)[O-])cc1Cl 15930488 CCFKGYBKMBICSF-QJOMJCCJSA-N 440.872 4.562 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C)cc2)cc1 16732539 IYZDRDYEBFEUSW-DEOSSOPVSA-N 440.499 4.733 30 40 IJEB N#Cc1c(NC(=O)Cn2cc(C=O)c3cc(Br)ccc32)sc2c1CCCC2 19635369 MKNPKBWOYBLMGU-UHFFFAOYSA-N 442.338 4.667 30 40 IJEB CCOc1ccccc1NC(=O)C[n+]1cc(-c2ccc(Cl)c(Cl)c2)n2c1CCC2 27028130 LZNWHFVYZUTFSX-UHFFFAOYSA-O 431.343 4.733 30 40 IJEB CC(C)C[C@H](C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)cc(O)c(C(=O)C(C)C)c1O 100061129 ZGUNMNCNGJXADK-ZDUSSCGKSA-N 446.540 4.788 30 40 IJEB biogenic,in-vitro Cc1cc(/N=C/c2cc(Br)cc(I)c2O)ccc1F 409103819 WXGRBYDPJOTRFC-CNHKJKLMSA-N 434.046 4.957 30 40 IJEB CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/c2ccc(O)cc2)nnc1-c1ccncc1 409189772 SPTJKYCDYFNKHU-ZVHZXABRSA-N 446.492 4.876 30 40 IJEB O=C(O)c1cccc(-c2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)o2)c1 409402037 CTWAWUBMLSPLSK-UHFFFAOYSA-N 435.439 4.904 30 40 IJEB COc1ccc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1OCc1ccccc1 3242249 XLPCLLUFNBEMMU-MZJWZYIUSA-N 445.544 4.807 30 40 IJEB COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1Oc1ccc([N+](=O)[O-])cn1 8997685 BJVIKQISTFBTRJ-AUEPDCJTSA-N 442.815 4.588 30 40 IJEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 9124467 PXLJRIDIKFBGDY-VBKZILBWSA-N 432.501 4.558 30 40 IJEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(Cl)cc2)s1 9187640 BGIRUMRKAMFMRA-CQSZACIVSA-N 447.925 4.598 30 40 IJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cc(F)cc(F)c1)n1nc(C(F)(F)F)nc1N2 9242687 WSVBWDUDCKPECK-XYZCENFISA-N 436.340 4.584 30 40 IJEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/[C@@H]1CC=CCC1 9613089 FMXKMWHRMPQAEL-CNRHGSOZSA-N 434.905 4.803 30 40 IJEB CSc1nc(NCCOC(=O)c2cccc(C)c2)c(C#N)c(-c2ccc(Cl)cc2)n1 31773606 ZWOBYORVNONRSO-UHFFFAOYSA-N 438.940 4.968 30 40 IJEB C#CCOc1c(Br)cc([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc1OCC 408571141 NTMXQLKOBDJNKI-QGZVFWFLSA-N 443.297 4.750 30 40 IJEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1ccc(Br)o1 408742502 RITFXNMQWYJBPK-XFFZJAGNSA-N 428.105 4.696 30 40 IJEB C#CCOc1c(Br)cc(CNc2ccc(Br)cc2)cc1OC 409204168 CMJGDAKJIYSNSV-UHFFFAOYSA-N 425.120 4.844 30 40 IJEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@H]1c1ccccc1 714625 UFURXKHEKMHLRH-LJQANCHMSA-N 442.437 4.660 30 40 IJEB COc1cc2cc(C#N)c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc2cc1OC 1355214 RGTICQHSHDZZIV-UHFFFAOYSA-N 447.438 4.873 30 40 IJEB COCCCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)S/C1=N\c1ccccc1 2064664 NHEHBAVKQFQKJV-COPMAWBXSA-N 445.972 4.645 30 40 IJEB CCc1ccc([C@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1 6197640 LVIJGEURIREENX-VWLOTQADSA-N 431.532 4.839 30 40 IJEB COc1ccc(N2C(=O)N[C@H](c3ccc(C#N)cc3)C(C(=O)Nc3ccccc3)=C2C)cc1 9218937 FCSZHQXZMYARRN-XMMPIXPASA-N 438.487 4.750 30 40 IJEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OCC 9296018 MXOKKOFBXIAGEO-QIEPSYMVSA-N 438.505 4.582 30 40 IJEB CC/C(=N\n1c(-c2cccs2)cs/c1=N\CCOC)c1ccc(OC)c(OC)c1 12660578 TYDMGNQSYUQICF-KDGLFENRSA-N 431.583 4.505 30 40 IJEB C=CCN(C(=O)c1ccc(Cl)cc1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 12809016 AZESQYBOEMTKGA-UHFFFAOYSA-N 432.954 4.700 30 40 IJEB C[C@@H]1c2ccsc2CCN1Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N 23967843 KMWASPVKHUHKDX-OAHLLOKOSA-N 432.574 4.829 30 40 IJEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(F)c(C)c4)CC3)c2c1 44167729 UKFYKHFUGUIDDZ-UHFFFAOYSA-N 432.499 4.808 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 257336544 YOXDKGJAJWILBF-SQJMNOBHSA-N 430.592 4.772 30 40 IJEB COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)o1 408963222 YAJBFSKUILRCKC-DEDYPNTBSA-N 434.473 4.633 30 40 IJEB C=CCOc1cc(N(C)C)ccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409292877 IMCZRYKDXMUHGT-UHFFFAOYSA-N 430.552 4.957 30 40 IJEB Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1S(=O)(=O)Nc1cccc(C)c1C 409411421 WNEMJCOPFFZBAI-UHFFFAOYSA-N 433.533 4.731 30 40 IJEB N#Cc1nc(/C=C/c2ccccc2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCOCC1 606422460 LVIMVHQCQPWQPU-NOUTYMABSA-N 434.927 4.855 30 40 IJEB C=CCOc1ccccc1/C=N/n1c(CCCC)nc2ccc(Br)cc2c1=O 1531291052 BLRBUQQDJTUXPQ-BUVRLJJBSA-N 440.341 4.949 30 40 IJEB CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 9177350 YYSSWXUPMOZIIY-CTNGQTDRSA-N 425.912 4.660 30 40 IJEB C#CC(CC)(CC)NC(=O)c1ccccc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 9956808 VXDBHYJCSJWFAS-UHFFFAOYSA-N 438.637 4.786 30 40 IJEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C1=O 12628268 YCALJELHMLCQMB-JAIQZWGSSA-N 430.441 4.753 30 40 IJEB O=C(N[C@@H](C/C(O)=N/c1nc(C(F)(F)F)n[nH]1)c1ccccc1)c1ccccc1Cl 12974009 KFXQKHVTCFJKHL-AWEZNQCLSA-N 437.809 4.626 30 40 IJEB COc1ccc(/C(C)=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1OC 21486451 RXFUNBUIOBCEFM-TURZUDJPSA-N 427.548 4.815 30 40 IJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 102680226 KAQMBPBZAUZKEA-FEETXENISA-N 446.528 4.655 30 40 IJEB Cc1cc(N2CCCC2)ccc1/C=C1\SC(=NC(=O)c2ccc(Cl)cc2)NC1=O 409145631 QLXJHPKHDYPEFG-UYRXBGFRSA-N 425.941 4.649 30 40 IJEB Cc1ccc(-n2cccc2C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1C 409302490 GCDDMGAVBRXTOT-UHFFFAOYSA-N 435.325 4.757 30 40 IJEB CCN(CC)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(SC)nc(=O)c32)cc1 702476 YVQRFMKFYRWTCI-GOSISDBHSA-N 438.597 4.539 30 40 IJEB CCOc1cc([C@@H]2C3=C(C[C@H](c4ccc(C(C)C)cc4)CC3=O)Nc3ncnn32)ccc1O 6600464 CYXWTFDFEVFQNW-UQBPGWFLSA-N 444.535 4.922 30 40 IJEB Cc1ccc(-c2nc(SCC(=O)Nc3ccccc3C(F)(F)F)nc(O)c2C#N)cc1 9042089 APFAIHADUJGFEX-UHFFFAOYSA-N 444.438 4.779 30 40 IJEB C=CCn1c(SCC(=O)N2[C@@H](C)CCC[C@H]2C)nc2scc(-c3ccco3)c2c1=O 12540635 LLUQILNJWAXYQG-GASCZTMLSA-N 443.594 4.786 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nnc1-c1ccc(Br)cc1 14081379 HUXBEWJIZNIVLA-UHFFFAOYSA-N 443.370 4.933 30 40 IJEB CC/N=C1\S/C(=C/c2cc(OCC)c(O)c(Cl)c2Br)C(=O)N1CC 100224396 NCXDPZQEQOSEOE-ZHHABMHLSA-N 433.755 4.519 30 40 IJEB CCCCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccccc2)s1 102622589 PYOBVJKRFMISNQ-UYTDBDHRSA-N 441.534 4.650 30 40 IJEB C=CCN(c1ccc(C(=O)Nc2cccc(OCC)c2)cc1)S(=O)(=O)c1ccccc1 224375805 YROBUWAZRXVAQP-UHFFFAOYSA-N 436.533 4.719 30 40 IJEB C=CCOc1ccc(NC(=O)C2(c3ccc4c(c3)OCO4)CCOCC2)c2ccccc12 225944716 RBQKAVLSZRIKTQ-UHFFFAOYSA-N 431.488 4.820 30 40 IJEB O=C(COc1ccc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1Cl)Nc1ccc(F)cc1 408914862 ZGDJYDCJOOUBRA-MSXFZWOLSA-N 442.834 4.851 30 40 IJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O 409175345 XPGARFCJOIVFMI-VIZOYTHASA-N 449.713 4.916 30 40 IJEB C=CCSc1nc2ccc(I)cc2c(=O)n1-c1cccc(C)c1 2340484 UUNNDRSZSULUPX-UHFFFAOYSA-N 434.302 4.577 30 40 IJEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccncc3)n2Cc2ccccc2)c1C 2620519 HNQWYSPOLJNGPD-UHFFFAOYSA-N 443.576 4.968 30 40 IJEB CC(=O)N(Cc1ccc(Cl)c(Cl)c1)C1=C(NC(C)C)C(=O)c2ccccc2C1=O 4108658 ZEDYFHBDEVGHBE-UHFFFAOYSA-N 431.319 4.631 30 40 IJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccccc2)cc1C 9272586 BDRJUWMUNFJRAY-QHCPKHFHSA-N 437.536 4.789 30 40 IJEB O=C(C[n+]1nc(CNc2ccc(Cl)cc2)n2c1CCCCC2)c1ccc(Cl)cc1 15974041 LQQOBBBJCBSRCF-UHFFFAOYSA-N 430.359 4.699 30 40 IJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1 20029375 QBNHKLZUVOKEDD-NRFANRHFSA-N 426.944 4.569 30 40 IJEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3CN3CCCC[C@H]3C)C1=O)cn2C 28182427 NGWANGCPNJXOSG-VJLQILQTSA-N 432.520 4.883 30 40 IJEB CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 36612980 USBMZCSDSBSSTB-ISKFKSNPSA-N 448.563 4.599 30 40 IJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 102929178 UOUANPRDIDIDAM-MOBKVPTQSA-N 445.446 4.629 30 40 IJEB COc1c(OC(C)=O)ccc(/C=N/c2ccc3c(c2)C(=O)Nc2ccccc2O3)c1[N+](=O)[O-] 408721693 XDTFQVNZWLYBMS-WYMPLXKRSA-N 447.403 4.637 30 40 IJEB COc1ccccc1N=C1NC(=O)/C(=C/c2ccccc2OC(=O)c2ccccc2)S1 408721740 XYYWDHJGVIWTNV-QNGOZBTKSA-N 430.485 4.806 30 40 IJEB CSc1nn(-c2cc(Oc3cc(C)cc(C)c3)nc(-c3ccccc3)n2)c(N)c1C#N 644458 DJOFFRQOUGXZMT-UHFFFAOYSA-N 428.521 4.914 30 40 IJEB CCOc1ccc(OCC)c(NC(=O)CSc2nc3ccc(OC)cc3cc2C#N)c1 1354585 GUOHKQGXUGLZSD-UHFFFAOYSA-N 437.521 4.643 30 40 IJEB C[C@@H](C(=O)Nc1sccc1C#N)n1nc(C(F)(F)F)c(Br)c1C1CC1 2782199 CFCSKRWYRVBCNX-ZETCQYMHSA-N 433.253 4.675 30 40 IJEB C=CCNC(=O)/C(=C/c1ccc(OC(C)C)cc1)NC(=O)c1ccc(OCCCC)cc1 33605350 QABZLFRRNRFEOC-MOHJPFBDSA-N 436.552 4.726 30 40 IJEB C=CCN(Cc1ccc(C(=O)N[C@H](C)CCC)cc1)S(=O)(=O)c1ccc(Cl)cc1 260565500 OVMBNUZRKZRAIZ-QGZVFWFLSA-N 434.989 4.635 30 40 IJEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(C)n(NC(=O)c4ccccc4)c3C)S2)c1 409215990 HCKJSVCDGWXVGR-STZFKDTASA-N 430.533 4.689 30 40 IJEB COc1ccc(/C=C2\Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)c(OC)c1 2098655 LMFTUCGSCRFBMF-CSNXJAGESA-N 428.440 4.939 30 40 IJEB biogenic C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccc(F)cc1 2354072 MKSUPEXKDNLEFG-UHFFFAOYSA-N 447.333 4.764 30 40 IJEB C#CCN1C(=O)S/C(=C/c2c(OCc3ccc([N+](=O)[O-])cc3)ccc3ccccc23)C1=O 8722216 XRQCMMABCXUOSA-HYARGMPZSA-N 444.468 4.997 30 40 IJEB CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2)s1 9088835 BJEQTGXVDHFZGM-HNNXBMFYSA-N 443.575 4.885 30 40 IJEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCCN(C)C)cc1 9233922 DIZOTUQIGADFMH-SBXHHDGASA-N 446.547 4.930 30 40 IJEB Cc1ccc(NC(=S)N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)cc1 12523978 DKSZMSAZIUFATD-UHFFFAOYSA-N 443.981 4.771 30 40 IJEB O=C1[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 15220909 DAWWPKDRASIYIK-KXOGTOJQSA-N 443.934 4.874 30 40 IJEB C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)c1nc(-c2ccco2)no1 29738814 NVNFAJYSFUEFNX-CYBMUJFWSA-N 427.461 4.679 30 40 IJEB C=CCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC)cc1)CCC2 96405045 VWBJUOITFPOUQK-MNDPQUGUSA-N 442.515 4.579 30 40 IJEB CCCCCCCn1c(=O)n(Cc2ccco2)c(=N)c2c3c(sc21)COC(C)(C)C3 100157986 AUDJNLQELVHMAT-UHFFFAOYSA-N 429.586 4.807 30 40 IJEB O=[N+]([O-])c1ccc(Cl)c(/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)c1 100356123 HQAOXNSTZLFPHI-ZBJSNUHESA-N 441.787 4.929 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C)cc2)cc1 102931729 HDDXGUBFYVPAFJ-NHFXJNLRSA-N 434.517 4.703 30 40 IJEB C=CCN(c1ccc(C(=O)NCCCc2cccc(C)c2)cc1)S(=O)(=O)c1ccccc1 224375438 LTGRDGIDNDRALL-UHFFFAOYSA-N 448.588 4.739 30 40 IJEB C/N=C1/S/C(=C\c2ccc(OCc3ccc(Br)cc3)c(OC)c2)C(=O)N1C 408848798 ULLMEFAQWFICIK-OADBCFLWSA-N 447.354 4.569 30 40 IJEB CCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cccc1OC 408909050 GGWSEEUMXPMRBR-OOOVJVDHSA-N 440.521 4.504 30 40 IJEB COc1ccc(/N=C2/S[C@@H](Cc3ccc(OC)c(OC)c3)C(=O)N2CC(C)C)cc1 409140513 IKHBCLUPVFBOKD-ZGBROZEESA-N 428.554 4.543 30 40 IJEB Cc1ccc(/C=N/n2c(N)c(C(=O)Nc3ccc(C)cc3)c3nc4ccccc4nc32)cc1 2386347 FISLSDPMAGGQJJ-RWPZCVJISA-N 434.503 4.918 30 40 IJEB Cc1c(Br)c(C(F)F)nn1[C@@H](C)C(=O)Nc1sc2c(c1C#N)CCCC2 2782335 CCDVCYPGCUXLST-VIFPVBQESA-N 443.317 4.903 30 40 IJEB C=CCn1c(SCc2nc(N)nc(Nc3ccccc3C)n2)nnc1C1CCCCC1 3305095 KEZKVVGUBNTNHA-UHFFFAOYSA-N 436.589 4.623 30 40 IJEB Cc1cc(N(CCC#N)S(=O)(=O)c2ccccc2)ccc1/C=N\c1cccc(C(=O)O)c1 17212513 RFEQBEGCDZLDSC-ONUIUJJFSA-N 447.516 4.553 30 40 IJEB COc1cccc(C(=O)CSc2nc3c(c(-c4cccs4)c2C#N)CN(C)CC3)c1 20057770 LZYHVTPWMYIEPZ-UHFFFAOYSA-N 435.574 4.653 30 40 IJEB Cc1ccc(N(CCC#N)C(=O)[C@@H](C)Sc2nc(C3CC3)n(-c3ccccc3)n2)cc1 23504751 YFNMKLPTQOJWJE-GOSISDBHSA-N 431.565 4.881 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(OC)c(OC)cc5[C@@H]4C)[C@H]3C[C@H]12 25076700 RTGZNAKHJPYKJA-HPWLATBNSA-N 439.596 4.937 30 40 IJEB C=CCN(c1ccc(C(=O)N[C@H](C)c2ccccc2C)cc1)S(=O)(=O)c1ccccc1 260565486 OTFMPYKFCLLBGT-HXUWFJFHSA-N 434.561 4.867 30 40 IJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c(Br)cc1O[C@H](C)CC 408908763 CZQSJGFPSZYQST-RRSAXVHRSA-N 437.294 4.774 30 40 IJEB C=CCn1c(SCC(=O)N(C)C2=CCCC2)nc2scc(-c3ccco3)c2c1=O 12741807 KSMSDYRUNSBSDN-UHFFFAOYSA-N 427.551 4.522 30 40 IJEB C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(Cc2cccc(Cl)c2)C1 19014211 DXSVVXQIQDADHH-HHHXNRCGSA-N 443.978 4.586 30 40 IJEB COc1ccc(C(=O)C2=CN(c3ccc(C)cc3)c3ccccc3S2(=O)=O)cc1OC 32984469 FUCRKWLDLKFKOG-UHFFFAOYSA-N 435.501 4.662 30 40 IJEB N#Cc1c(NC(=O)[C@@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)sc2c1CCCC2 84387787 UIWIRVKKFGDDJY-OAHLLOKOSA-N 427.957 4.643 30 40 IJEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223421014 NUGALAKTHIJLDS-RUZDIDTESA-N 432.951 4.955 30 40 IJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccc(C)cc1 408750925 UDAIWJFRWTYVCD-MYKKPKGFSA-N 426.860 4.985 30 40 IJEB COc1ccc(N=C2NC(=O)/C(=C/c3cccc(OC(=O)c4cccc(F)c4)c3)S2)cc1 408883330 VBUDIWUICZXUKA-BKUYFWCQSA-N 448.475 4.945 30 40 IJEB CCOc1c(OC)cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409303062 FWRHFNZAJFURQP-UHFFFAOYSA-N 435.524 4.742 30 40 IJEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1ccccc1 409362653 SESJPHFNNPGQBJ-UHFFFAOYSA-N 428.558 4.767 30 40 IJEB COC(=O)C1=NN(c2cccc(C)c2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2246171 OZMRALAUPDBHSB-QFIPXVFZSA-N 439.562 4.720 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2 3301917 KNEUOSKLGCOCJR-UHFFFAOYSA-N 433.895 4.824 30 40 IJEB CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(SC)cc2)C1=O 9721136 OPNWTQYYOJYTFY-ATVHPVEESA-N 442.518 4.860 30 40 IJEB C=CCn1c(SCc2ccc(C(=O)OC)o2)nnc1-c1ccc(Br)cc1 9793737 XIBNMZUDEUIEBS-UHFFFAOYSA-N 434.315 4.566 30 40 IJEB FC(F)Oc1ccc(/C=N/n2c(Cc3ccc(Br)cc3)n[nH]c2=S)cc1 12487987 MTOLHBJBDYZERN-UFFVCSGVSA-N 439.285 4.778 30 40 IJEB N#Cc1ccc(CSc2nnc(NC(=O)COc3ccc(F)c(Cl)c3)s2)cc1 12900556 XIABZQLYMCCISQ-UHFFFAOYSA-N 434.905 4.512 30 40 IJEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)s1 13733190 WKLINECTBVJLPT-GOSISDBHSA-N 439.924 4.587 30 40 IJEB Cc1[nH]c2ccccc2c1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 14407976 DXDUVWZCILCGFN-FDTQLSBNSA-N 431.495 4.702 30 40 IJEB N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Cl)cc3)c(N)c2c1-c1cccs1 19889324 QZFUJZVTUDUUDF-UHFFFAOYSA-N 425.926 4.967 30 40 IJEB CC(C)c1ccc(-c2c(C#N)c(N)nc3sc(C(=O)Nc4nccs4)c(N)c23)cc1 19947654 FHGNMBQQUFOOLH-UHFFFAOYSA-N 434.550 4.832 30 40 IJEB CCOc1cc(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC 408931044 GJXXYGSLFSGWOM-HZHRSRAPSA-N 433.346 4.834 30 40 IJEB Cc1cc(OCc2ccccc2)c(C(=O)[C@@H]2O[C@H]2c2cnn(-c3ccccc3)n2)cc1C 2278666 GCPJFEMNIXOLSF-UIOOFZCWSA-N 425.488 4.786 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCc3ccccc32)c1 2662919 SYKPIJFFKLLLMP-RUZDIDTESA-N 446.572 4.875 30 40 IJEB C/C(=N/OC/C=C/Cl)c1ccc([N+](=O)[O-])c(CS(=O)(=O)c2ccc(Cl)cc2)c1 8873032 LRWILQKGFFGGOI-UAKZWYGZSA-N 443.308 4.715 30 40 IJEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccccc4C(=O)O)o3)S2)cc1 9311570 IETOMAAPLVOTCM-DEDYPNTBSA-N 434.473 4.935 30 40 IJEB CCc1ccc(/N=C2/NC(=O)/C(=C/c3cc(Cl)c(OCC#N)c(OC)c3)S2)cc1 13389594 OPAHHVQKPNNISM-PDGQHHTCSA-N 427.913 4.705 30 40 IJEB Cc1cc(Br)c(O)c(/C=N/CCCNc2ccc([N+](=O)[O-])cc2Cl)c1 16267115 AXSQTWVFLFZUPZ-KEBDBYFISA-N 426.698 4.946 30 40 IJEB C=CCn1c(CNc2cccc(Cl)c2)nn(CC(=O)Nc2cccc(C)c2)c1=S 16768707 YJTSBAUDGKYPEL-UHFFFAOYSA-N 427.961 4.813 30 40 IJEB Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccco2)no1 21722644 UHYIRXXIGCTWEU-DEOSSOPVSA-N 446.507 4.831 30 40 IJEB C=C1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253589863 ALTRINCJVPIQNK-KIFFPRMDSA-N 428.613 4.605 30 40 IJEB biogenic,in-vitro O=C(COc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1)Nc1ccc(F)cc1 409103768 YMEHGOFPDKNTMB-LUOAPIJWSA-N 432.377 4.703 30 40 IJEB C=CCc1cc(/C=C/c2nc(O)nc(O)c2[N+](=O)[O-])cc(OCC)c1OCc1ccccc1 409318827 ZXKRPHPTDWXKOX-VAWYXSNFSA-N 449.463 4.673 30 40 IJEB COc1ccc(-c2csc(C3=C(N)N([C@@H](C)CCCC(C)C)CC3=O)n2)cc1OC 13655834 DMDUNXPXKLMFKF-HNNXBMFYSA-N 429.586 4.554 30 40 IJEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1C 13778882 ZFUCVVYPWWBTFS-HKARXFIJSA-N 448.592 4.768 30 40 IJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)c1 20233486 IZARCNOONNIBPU-XMMPIXPASA-N 448.563 4.562 30 40 IJEB C=CCn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)cc1Cl 33697347 BDMQLERCPFONLI-UHFFFAOYSA-N 433.364 4.993 30 40 IJEB C=CCN1N=C(SCC(=O)Nc2ccc(Cl)cc2)N=C(Oc2ccccc2)[C@@H]1C 57401875 XHVJJCKNRBYYQB-HNNXBMFYSA-N 428.945 4.650 30 40 IJEB C[C@H](NC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12)[C@@H]1[C@H]2C[C@H]3C[C@@H]2CC[C@@H]1C3 100745120 UCGGMGKWGSQOAU-HXZPJCLRSA-N 427.629 4.564 30 40 IJEB O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1cccs1 102863423 RTJQYORUCBOHPM-GFNKQVDRSA-N 438.332 4.656 30 40 IJEB Cc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102924951 JJLLUPBOYYXTQG-RKKARLDVSA-N 428.444 4.525 30 40 IJEB COC(=O)c1ccc(C)c(-n2c(C)cc(/C=N/c3ccc(N4CCOCC4)cc3)c2C)c1 408932556 XJYHBYVYJJDRON-WPWMEQJKSA-N 431.536 4.776 30 40 IJEB COc1cccc(/C=C2\SC(=Nc3cc(C(=O)O)ccc3C)N(C)C2=O)c1OC(C)C 409020062 LSZCYYNPMVNDHD-JWIFITGBSA-N 440.521 4.723 30 40 IJEB CCOc1ccc(-n2c(C)cc(/C=N\NS(=O)(=O)c3ccc4ccccc4c3)c2C)cc1 409187220 NNYOTHKROFXBJM-ONUIUJJFSA-N 447.560 4.958 30 40 IJEB CCn1cc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 409226065 SPXBQMOONMVNLO-PYAUOHCOSA-N 445.522 4.887 30 40 IJEB CC(C)(C)c1ccc(Cn2nccc2NC(=O)N2CCC(C#N)(c3ccccn3)CC2)cc1 548878176 VRYGIFCACINMDM-UHFFFAOYSA-N 442.567 4.713 30 40 IJEB Cc1cc(N2CCOCC2)ccc1/C=C1/S/C(=N\c2cccc(Cl)c2C)NC1=O 1135036 CGJALBUALNQYCP-DEDYPNTBSA-N 427.957 4.685 30 40 IJEB COc1ccccc1/C=C1\Oc2cc(OC(=O)c3c(OC)cccc3OC)ccc2C1=O 2157543 MOKWYDYNNPVBQX-XKZIYDEJSA-N 432.428 4.548 30 40 IJEB biogenic Cc1cccc(NC(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc23)c1 2389361 MPQGTYYGZLXRSD-DHRITJCHSA-N 426.505 4.671 30 40 IJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(C)s1 6407946 FWVIINUWSYXLNM-OYHNWAKOSA-N 443.590 4.669 30 40 IJEB CCCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1 9361323 HZWVPTXFVYUZDF-OAQYLSRUSA-N 436.464 4.928 30 40 IJEB COc1cc(OC)c([C@@H]2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CCC3)cc1OC 13567919 KRXLYFDKZVDLLJ-IBGZPJMESA-N 435.520 4.857 30 40 IJEB COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccc(Cl)cc4)C3=O)n2)cc1 13893793 PSDQWXWXZIACML-MOHJPFBDSA-N 425.901 4.663 30 40 IJEB CN1C(=O)N(C)C(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(Cl)c(Cl)c1 17195084 QQYFLALKOMUAIV-HNNXBMFYSA-N 440.286 4.864 30 40 IJEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccccc2CC)S1(=O)=O 20063591 UMNWJGYTYXAMET-UHFFFAOYSA-N 444.556 4.983 30 40 IJEB CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2)cc1 28629500 DUAMBUUNIINPBY-FQEVSTJZSA-N 433.485 4.708 30 40 IJEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(C)c(C)c4)cnn32)cc1 44859321 CANIBTTWEMGACM-XMMPIXPASA-N 442.519 4.783 30 40 IJEB CC/N=C1\S/C(=C\c2cc(OC)c(O[C@H](C)CC)cc2Br)C(=O)N1CC 59105265 SPCNTZMSMDHTPL-SXLGRZLPSA-N 441.391 4.947 30 40 IJEB Cc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(F)cc3)c3ccccc3C2=O)cc1C 100292544 UONXROBFUXAIIX-QYQHSDTDSA-N 434.492 4.813 30 40 IJEB N#Cc1c(N)nc(SCc2ccc(Br)cc2)nc1Cc1ccc(F)cc1 223679700 BIUMHRZFRWBLBX-UHFFFAOYSA-N 429.318 4.715 30 40 IJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3ccccc3)CC(=O)O4)C2=O)cc1 1081801566 RVIUITIKMPHAAT-IOVUBPJKSA-N 426.424 4.530 30 40 IJEB N#Cc1c(N)n(-c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)c2nc3ccccc3nc12 2411693 JDZIECPOIFZLRM-UHFFFAOYSA-N 438.878 4.933 30 40 IJEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1C 2425265 TVEXSLSEWKCQAU-QFIPXVFZSA-N 434.565 4.522 30 40 IJEB COc1ccc(CCN2C(N)=C(c3nc4ccccc4s3)C(=O)[C@@H]2c2ccccc2)cc1 3326518 IUUFPPRMHYBWBE-QHCPKHFHSA-N 441.556 4.801 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccoc1C 3363054 LZTBLIHLZROBTR-UHFFFAOYSA-N 432.933 4.734 30 40 IJEB CC(C)Cn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nnc1-c1ccccc1F 3429722 NMITVPPTRYBLLM-UHFFFAOYSA-N 443.935 4.996 30 40 IJEB CCOc1ccc(N/C(S)=C(/C(=O)c2ccc(C)cc2)[n+]2ccc(CCCO)cc2)cc1 9539717 BBFKOYZUMPSHLS-UHFFFAOYSA-O 449.596 4.657 30 40 IJEB C=CCn1c(C)nnc1SCC(=O)Nc1cc(-c2ccc(C)cc2)nn1-c1ccccc1 9666428 MWVDTSWCYGVADW-UHFFFAOYSA-N 444.564 4.664 30 40 IJEB N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)c1ccc2c(c1)OCCO2 10034838 SHDPXOZHDPYTKY-UHFFFAOYSA-N 431.469 4.520 30 40 IJEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(Cl)cc2)ccc1N/N=C/c1ccccc1F 12562589 WNOOVLFWKVDXCK-WSDLNYQXSA-N 448.863 4.634 30 40 IJEB C=CCN(C(=O)Cc1ccc(C)c(C)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 12949890 KNOXEDDWIAGEJX-UHFFFAOYSA-N 440.590 4.592 30 40 IJEB C=CCn1c(C)cc(C(=O)COC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)c1C 13163280 RVFYZZCNUPYKGU-XMMPIXPASA-N 444.531 4.578 30 40 IJEB Cc1[nH]c2ccccc2c1/C=N/N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 14407973 DXDUVWZCILCGFN-FKPXTBSCSA-N 431.495 4.702 30 40 IJEB O=[N+]([O-])C(/N=N/c1ccc(Br)cc1)=N/Nc1ccc(Br)cc1 16927965 NEOHZFREYMNAPQ-JYRUFNGFSA-N 427.056 4.955 30 40 IJEB COc1c(Br)cc(Br)cc1/C=C/C(=O)Nc1ccccc1C#N 17099914 KKFYQBBUMWNWCW-VOTSOKGWSA-N 436.103 4.744 30 40 IJEB O=C1C(=O)N(c2cccc([N+](=O)[O-])c2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1 102799742 QDBQLIJELKVABC-YDJIHCHBSA-N 434.835 4.875 30 40 IJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@@H]2c2ccccc2)cc1C 103143851 NAUYLZCLROGKBV-ZHHPLPSFSA-N 437.536 4.632 30 40 IJEB C=CCOc1ccc(NC(=O)C2(C)COC(c3ccc(Br)cc3)OC2)cc1 225918636 YIZWUZBSRHYTNE-UHFFFAOYSA-N 432.314 4.704 30 40 IJEB COc1cccc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c1OC 408766960 XUNODWHAHRSIGA-YBEGLDIGSA-N 447.354 4.975 30 40 IJEB CCCn1c(C)cc(CN2CCC[C@H](c3csc(Nc4ccc(C#N)nc4)n3)C2)c1C 585295297 TZKQPUBOSBSRNT-IBGZPJMESA-N 434.613 5.361 30 40 IJEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(C[C@@H](c3ccccc3)CC2=O)N1 822775 HIGDJVPBZLEGNF-HOYKHHGWSA-N 446.503 4.908 30 40 IJEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2F)cc1 9379810 ADXQNBFVWFBMMT-QFIPXVFZSA-N 430.435 4.567 30 40 IJEB COC(=O)c1ccc2c(c1)NC1=C(C(=O)CC(C)(C)C1)[C@@H](c1ccc(OC)c(OC)c1)N2 16739954 DZJFATLNGOPPGJ-HSZRJFAPSA-N 436.508 4.712 30 40 IJEB CC[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2)C1=O 34377751 UGOSNZOLYFIZAU-RCRZSSQQSA-N 446.370 4.702 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(F)c2)cc1Cl 102524765 XYQKGAUZRGPQQC-YDJIHCHBSA-N 438.842 4.509 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)cc2)c(OC)c1 102858901 ONROONPVUBWOCT-ZHHPLPSFSA-N 429.472 4.639 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(F)cc2)cc1 102882078 GURUIONECLTQPU-WOOAAIBNSA-N 438.480 4.534 30 40 IJEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 226694915 DAWWPKDRASIYIK-DMOXRHCGSA-N 443.934 4.874 30 40 IJEB COc1cccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(/N=N\c4ccccc4)cc3)C2=O)c1 408535920 PAEOGIPGVZSENV-SSRKWXPQSA-N 441.447 4.712 30 40 IJEB C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cc(C)cc(C)c2)NC1=O 408816624 UGHSKCHJCFALCZ-UNOMPAQXSA-N 441.350 4.970 30 40 IJEB N#Cc1ccc(-c2ccc(/C=C3\SC(=O)N(Cc4cccc([N+](=O)[O-])c4)C3=O)o2)cc1 409021732 VNJUAKRKHHPABD-JAIQZWGSSA-N 431.429 4.963 30 40 IJEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc4ccccc4c3)c(OCC)c2)C1=O 409123415 BSGJOKOLVWAAJB-PXLXIMEGSA-N 428.488 4.896 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3 909617 KGEDVCGVFTXUHA-UHFFFAOYSA-N 425.579 4.562 30 40 IJEB COc1cc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccc2)ccc1O 9380496 UISCJBKKXSBJQP-NRFANRHFSA-N 435.863 4.837 30 40 IJEB N#CCCn1cc(C(=O)CSc2nnc(-c3ccncc3)n2C2CC2)c2ccccc21 9669775 ALPQSDLAIACIEF-UHFFFAOYSA-N 428.521 4.518 30 40 IJEB O=C1CCCC2=C1[C@@H](c1ccc([N+](=O)[O-])cc1)n1nc(SCc3ccccc3)nc1N2 17189639 KJFWRKLJYYLXLQ-HXUWFJFHSA-N 433.493 4.501 30 40 IJEB CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Br)cc1 17287206 PIVWLZMZYKTSPB-HNNXBMFYSA-N 446.370 4.599 30 40 IJEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccs1)c1c([nH]n(-c3ccccc3)c1=O)N2 18200001 KDNAWTGAAHCLQE-SPLOXXLWSA-N 429.501 4.778 30 40 IJEB C=CCc1ccccc1OC[C@H](O)Cn1cnc2sc(C)c(-c3ccccc3)c2c1=O 32854250 JCPOTHNASLDBQN-HXUWFJFHSA-N 432.545 4.602 30 40 IJEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccccc2C)cc1 44858661 IGSAIVUQXVYACN-XMMPIXPASA-N 442.519 4.865 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2ccccc2CC)cc1)S(=O)(=O)c1ccccc1 224469476 UCWCTAQZJIBPEC-UHFFFAOYSA-N 434.561 4.878 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc(OCc2cccc4ccccc24)cc1)[C@@H]1C[C@@H]31 245226958 UFGCTMJRHAWPPK-DXSZVSTRSA-N 448.522 4.806 30 40 IJEB CCOc1ccc(C[C@H]2S/C(=N/c3cccc(C(F)(F)F)c3)N(C)C2=O)cc1OC 409149909 VIURLDFFVCALIC-FCBDOIIFSA-N 438.471 4.917 30 40 IJEB CC(C)c1ccc([C@H]2/C(=C(O)/C=C/c3ccco3)C(=O)C(=O)N2CCCn2ccnc2)cc1 8996182 LZYQBJCMYUSPSN-YSKYEHIFSA-N 445.519 4.668 30 40 IJEB CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2F)s1 9087497 XDMZDRNYKIVYIW-OAHLLOKOSA-N 445.497 4.555 30 40 IJEB N#CCCn1cc(C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c2ccccc21 9672710 RLSOMUORZGFXPI-UHFFFAOYSA-N 427.533 4.988 30 40 IJEB C=CCn1c(CNc2cccc(Cl)c2)nn(CC(=O)Nc2cccc(OC)c2)c1=S 16768685 UREGKWDCADKFCF-UHFFFAOYSA-N 443.960 4.513 30 40 IJEB CC(C)c1ccc(-c2c(C#N)c(N)nc(SCC(=O)N3CCCCCC3)c2C#N)cc1 23230409 JAKMBNUDCZLPEN-UHFFFAOYSA-N 433.581 4.692 30 40 IJEB Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2ccc(OCC(=O)O)c(Cl)c2)S1 59249972 HDKYTPVEWNFDJK-PXNMLYILSA-N 437.304 4.657 30 40 IJEB C=CCN1C(=O)[C@H](Cc2ccc(Br)cc2)S/C1=N/N=C/c1ccccc1 100056264 WYDJBTQIEVTJIP-NNPDONQDSA-N 428.355 4.512 30 40 IJEB O[C@H](CNCc1ccccc1)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 100238891 IJGVHZVDCPQQGG-JTQLQIEISA-N 433.261 4.631 30 40 IJEB Cc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N/c2nc3ccccc3s2)N(C)C1=O 101649682 JORRDVIDLOUQIY-CLXZYQIKSA-N 444.969 4.848 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 223978617 UBGBDKMZCDLUJR-UHFFFAOYSA-N 442.924 4.958 30 40 IJEB C=CCN(c1ccc(I)cc1)S(=O)(=O)c1ccc2ccccc2c1 225050384 NALDZUZAXJEXRL-UHFFFAOYSA-N 449.313 4.826 30 40 IJEB CC/N=C1\S/C(=C\c2cc(Br)c(O[C@H](C)CC)c(OC)c2)C(=O)N1CC 408852235 FBZNDXVLHIPWQR-HQVNESLXSA-N 441.391 4.947 30 40 IJEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)OC(C)C)cc2)S1 409188273 YDQOEUWDCAVGTJ-ODLFYWEKSA-N 444.940 4.870 30 40 IJEB Cc1cccc(N=C2NC(=O)/C(=C/c3cc(C)n(NC(=O)c4ccccc4)c3C)S2)c1C 409218701 XNLCRMZPRKOHFO-HMAPJEAMSA-N 444.560 4.997 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O 409322196 KZUKGAPAHWZGKU-UHFFFAOYSA-N 434.721 4.743 30 40 IJEB CC(C)c1ccccc1-n1c(SCC(=O)N[C@@](C)(C#N)C(C)C)nnc1-c1cccnc1 2664998 PKTDGAMWKFTRDW-DEOSSOPVSA-N 448.596 4.599 30 40 IJEB COc1ccc(/C=C\C(=O)c2cccc(C(=O)/C=C\c3ccc(OC)c(O)c3)c2)cc1O 4701172 PGGVEPQTPAGFIC-SQXCDDPUSA-N 430.456 4.907 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccc(Br)cc2)o1 8758996 ULZMRWGQKMQWHF-UHFFFAOYSA-N 449.717 4.755 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1Cl 9271915 CXICCIOSKHXJLV-IBGZPJMESA-N 434.319 4.917 30 40 IJEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2Cl)C3=O)cc1 9419823 DSMSBPWTFBHLHD-MTJSOVHGSA-N 442.876 4.733 30 40 IJEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1c[nH]c3ccccc13)n1nc(C(F)(F)F)nc1N2 13568029 WNMYFCNYOARCQB-WYRIXSBYSA-N 439.397 4.787 30 40 IJEB C[C@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc(C#N)c(Cl)c1 16731907 NUWSWVZKLNZAAN-NSHDSACASA-N 432.336 4.780 30 40 IJEB CCCCCCCCNC(=O)/C(=N\OC(=O)Nc1cccc(C(F)(F)F)c1)C(C)=O 100167903 UQQNVHPTNYVSAL-ONUIUJJFSA-N 429.439 4.676 30 40 IJEB CCSC1(SCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCCC3)[C@]12C#N 100639362 DBPSOLXCJHKVCD-FCEUIQTBSA-N 437.638 4.710 30 40 IJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Cl)c(Cl)c2)s1 102864678 PLXPWIJZJDTBTF-UYTDBDHRSA-N 446.315 4.780 30 40 IJEB C=CCN(c1ccc(C(=O)N(CC)Cc2ccccc2)cc1)S(=O)(=O)c1ccccc1 224378560 YGWRRWHFVJRKAE-UHFFFAOYSA-N 434.561 4.730 30 40 IJEB CC[C@@H](C)Oc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCCCC2)[nH]1 408601963 MJXRKNZQRONWTQ-YRDQYSPCSA-N 445.571 4.651 30 40 IJEB O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)c1ccc(Cl)c(Cl)c1 408882729 QKWCIRDZFMKYFX-YDZHTSKRSA-N 449.315 4.525 30 40 IJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)ccc3OC)S2)cc1 408952178 KWXFBCKQMQWGCF-GZTJUZNOSA-N 433.327 4.748 30 40 IJEB Cc1cc(/C=N\N2C(=O)c3ccccc3C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 408998099 SYEIDTZQAAHQEQ-ZMFRSBBQSA-N 428.517 4.536 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(C)c2ccccc12 409312885 ODRKFJKFZGTSOE-UHFFFAOYSA-N 437.341 4.876 30 40 IJEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1ccc(Cl)cc1Cl 409408997 SKXCERNCQUBDJW-WZBLMQSHSA-N 428.319 4.542 30 40 IJEB C=CCn1c(SCC(=O)c2[nH]c(C)c(C(=O)OCC)c2C)nnc1C1CCCCC1 2664242 DPJFZWNLYJQQCU-UHFFFAOYSA-N 430.574 4.608 30 40 IJEB CCOc1ccc(/C=C2\S/C(=N\c3ccc(N(CC)CC)cc3)NC2=O)cc1OC 5376547 NEDULVAAZVTXSD-QNGOZBTKSA-N 425.554 4.832 30 40 IJEB CCSC1(SCC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3)NC3=C(CCCC3)[C@@]12C#N 9435887 DBPSOLXCJHKVCD-KSEOMHKRSA-N 437.638 4.710 30 40 IJEB CC[C@@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sccc4C#N)n3C)cc2C1 9996221 XIIBOWPOOANKKL-GFCCVEGCSA-N 443.623 4.722 30 40 IJEB Cc1sc(NC(=O)COc2ccccc2C#N)nc1-c1ccc(Br)cc1 14911557 CSWGCRUBCCIWCV-UHFFFAOYSA-N 428.311 4.770 30 40 IJEB COc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 17095579 SGZJTXBLILGHNC-ZDUSSCGKSA-N 427.595 4.906 30 40 IJEB O=C1CCCC2=C1[C@H](c1ccc(O)cc1)c1c([nH]n(-c3cc(Cl)ccc3Cl)c1=O)N2 18196386 GBXJHDLPYNUAAO-SFHVURJKSA-N 442.302 4.743 30 40 IJEB COc1cc(OC)c(C(=O)/C=C/c2cc(Br)c(O)c(OC)c2)cc1Cl 23165028 HXEPKUDVVUCKSK-SNAWJCMRSA-N 427.678 4.730 30 40 IJEB Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CCc1nc(-c2ccccc2)no1 26365207 WAXVCAVPNYAUPR-LNVKXUELSA-N 426.929 4.894 30 40 IJEB O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1cc(Br)cc(Cl)c1O 59105733 DUUJGUCIBFVKRI-MLPAPPSSSA-N 427.682 4.839 30 40 IJEB COc1ccc(Cl)cc1-c1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)o1 408639428 WULUVISMMNZXHO-UHFFFAOYSA-N 435.292 4.654 30 40 IJEB C=CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(OC)cc3)C2=O)c2ccccc21 409236743 HEIUEOYUBDQWJG-FYJGNVAPSA-N 447.516 4.511 30 40 IJEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccccc1[N+](=O)[O-] 409290271 RVMKXWFLZJHXAC-UHFFFAOYSA-N 438.365 4.873 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccccc1F 2624485 KGBILKKIKADMND-UHFFFAOYSA-N 427.892 4.526 30 40 IJEB COc1ccc(/N=C(\C)c2c(C(F)(F)F)[nH]n(-c3nc4ccccc4s3)c2=O)cc1 9034214 DCWDSMFUKRCKPN-BHGWPJFGSA-N 432.427 4.943 30 40 IJEB CCOc1cc(/C=C/C(=O)c2ccc(OC)c3ccccc23)ccc1O[C@H](C)C(=O)N(C)C 12972197 UHBFMHLHGIIKDX-GPZRYRNASA-N 447.531 4.999 30 40 IJEB CCc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1 20575827 YBIZVKPPARVYOH-MOSHPQCFSA-N 442.537 4.936 30 40 IJEB C=CCc1cc(/C=N/NC(=S)NCC)cc(OCC)c1OCc1ccccc1Cl 108189168 UWUSTAOKPXDRNY-AFUMVMLFSA-N 431.989 4.864 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccccc3)c2)cc1 224299580 KRSITDADMIEICS-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB COC(=O)c1ccc(C)c(/N=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)c1 409391139 HPJNXROXZVBHMI-LGJNPRDNSA-N 430.460 4.915 30 40 IJEB COc1ccc(Br)cc1/C=N\N=C\c1cc(Br)ccc1OC 5125245 MVRYYCAVXIEBDR-KFSYKRRRSA-N 426.108 4.682 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(C)cc2)cc1 8817167 NRIGNJOAUNUTKN-FQEVSTJZSA-N 434.517 4.860 30 40 IJEB CCCC[C@@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O 9013957 KRNNLBUAWYIMTQ-VOSQQLOXSA-N 428.489 4.758 30 40 IJEB C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](NC(=O)c1ccccc1)C(C)C 9262643 OETGXEALXFJRFR-NRFANRHFSA-N 434.565 4.566 30 40 IJEB COc1ccccc1/C=C/C=C1\Oc2cc(OS(=O)(=O)c3ccccc3)ccc2C1=O 9575490 XLZQWHQXKOESII-KIMCNIAYSA-N 434.469 4.635 30 40 IJEB COCCN(CC(=O)Nc1cccc(C)c1C)Cc1ccc(-c2ccccc2C#N)cc1 13010773 VIABCACIPPMDMN-UHFFFAOYSA-N 427.548 4.929 30 40 IJEB Cc1ccccc1-n1c(C)nnc1SCC(=O)[C@@H](C#N)c1nc(-c2ccccc2)cs1 32865513 WVPVHLOQUXJAME-GOSISDBHSA-N 445.573 4.976 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)[C@H]1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1 49371905 AIYQCQXEWDMHOG-KRWDZBQOSA-N 435.890 4.663 30 40 IJEB Cc1ccc(C(C)(C)C)cc1S(=O)(=O)/N=C(\O)Cc1ccn(-c2ccc(F)cc2)n1 84190078 UDQHDNOTTRQFJE-UHFFFAOYSA-N 429.517 4.505 30 40 IJEB O=C1C(=O)N(c2ccc(Cl)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1 104131903 HIPLPTPOMQSXJU-NHFXJNLRSA-N 434.835 4.875 30 40 IJEB CC/N=C1/S/C(=C/c2ccc(OCc3cccc(C(=O)O)c3)c(Cl)c2)C(=O)N1CC 408930789 CAZJDSKEVMCATG-DBPHPPTCSA-N 444.940 4.929 30 40 IJEB C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409171433 BHRZKUOAVIQHHA-XDHOZWIPSA-N 426.900 4.569 30 40 IJEB COC(=O)c1ccccc1-n1c(C)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1C 409208094 AUUVGMZZSBFTDD-XHFTXJRRSA-N 439.581 4.970 30 40 IJEB COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)c1 409285526 WXWHDSLASGXMMO-UHFFFAOYSA-N 428.330 4.656 30 40 IJEB CC[C@H](C)[C@@H]1C(=O)/C(=C(\O)[C@H]2[C@@H]([C@]3(C)O[C@H]3C)C=C[C@H]3C[C@@H](C)C[C@@H](C)[C@H]32)C(=O)N1C 575190630 NPWKEUKXVOMELT-RPSINGQASA-N 429.601 4.532 30 40 IJEB CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(Cl)c(Cl)c1)C1=C(CC(C)(C)CC1=O)N2 702481 BKMZIHRJPRNVII-AWEZNQCLSA-N 436.364 4.999 30 40 IJEB C=C[C@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@H](CO)NC(=O)[C@@H](C(C)C)N2C 3873177 KISDGNGREAJPQR-CMTYHFORSA-N 437.628 4.852 30 40 IJEB biogenic,in-vitro CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccccc3)nc(=O)c1[C@@H]2c1ccncc1 9781049 RYBNXJIXLMVAKE-LJQANCHMSA-N 444.560 4.658 30 40 IJEB CCCCCCOc1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3cccc(OC)c3)S2)cc1 12042383 WQEDSOUONVOOSN-YALBQKEFSA-N 439.581 4.819 30 40 IJEB Cc1cc(/C=N/[C@@H](CO)[C@H](O)c2cccc(O)c2)c(C)n1-c1cc(Cl)ccc1Cl 12524630 FKNSKBGQKBTFRA-DYDJXISFSA-N 433.335 4.620 30 40 IJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(F)cc1 13879679 AFAURMAENNXNSB-UHFFFAOYSA-N 426.517 4.530 30 40 IJEB N#Cc1ccc(Oc2nc(CN3CCOCC3)nc3scc(-c4ccccc4)c23)cc1 33421936 MNXYLONAHPAVPZ-UHFFFAOYSA-N 428.517 4.854 30 40 IJEB O=C1/C(=N/c2cccc(Cl)c2)c2ccccc2N1CN1CCN(Cc2ccccc2)CC1 96429685 NKTYLOOORIKWTM-AZPGRJICSA-N 444.966 4.583 30 40 IJEB CCC(NCCc1c(C)[nH]c2ccc(OC)cc12)=C1C(=O)CC(c2ccccc2)CC1=O 100140263 KLLNZDXSEZZLQX-UHFFFAOYSA-N 430.548 4.997 30 40 IJEB O=C1C(=O)N(c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccc(Cl)cc1 102539899 DNFNOPFKYSIWDO-YDJIHCHBSA-N 434.835 4.875 30 40 IJEB C=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC(=NO)[C@H](O)C(C)(C)C1=C(O)C3=O 263612350 YCEMGWZWJDRECV-DDASIVPJSA-N 441.568 4.523 30 40 IJEB C#CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)n2CC)C(=O)O)cc1 408632453 IZFQLJNAVZAQBQ-RGEXLXHISA-N 439.924 4.848 30 40 IJEB COc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(C)C2=O)ccc1OCC(C)C 409061591 GDCMYNWHFAVDJM-PEOCZFDFSA-N 440.521 4.662 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 9374911 PZAUADAGQRXCDP-MZNJEOGPSA-N 449.547 4.748 30 40 IJEB biogenic C=CCN(C(=O)CSc1nnc(-c2cccs2)[nH]1)c1nc(-c2ccccc2)cs1 9646693 SPUWTPQYBDUAPQ-UHFFFAOYSA-N 439.591 4.968 30 40 IJEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@@H](C)C2)cc1C 18043693 ZFUCVVYPWWBTFS-SAHWJRBASA-N 448.592 4.768 30 40 IJEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1 409104144 FCHTXXBTBWJXII-FOKLQQMPSA-N 445.248 4.916 30 40 IJEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CCC)CCC)C2=O)cc1Cl 409215704 ACFYNVMAVRFLLD-AQTBWJFISA-N 436.961 4.590 30 40 IJEB CCn1c(C)cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1C 1531123855 ASMQNSUPCJXSEA-FMCGGJTJSA-N 429.362 4.777 30 40 IJEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1O 718236 DRNDYUYDKDCSTN-UHFFFAOYSA-N 433.298 4.681 30 40 IJEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)ccc1OCc1ccccc1 950985 CPDAJYWNJVSGSL-QHCPKHFHSA-N 430.508 4.524 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1 8997024 GLUFVFRKDQSCMJ-FQEVSTJZSA-N 438.867 4.818 30 40 IJEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 9272881 IXEFLZDEWCBXOM-JOCHJYFZSA-N 430.435 4.567 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C(C)=O)cc2)nnc1-c1cc2ccccc2o1 9699298 LYOYWHBKVOSPLI-UHFFFAOYSA-N 432.505 4.811 30 40 IJEB C=CCc1cc(C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)ccc1OC 218660813 TXECXXWQLNUFMI-UHFFFAOYSA-N 442.313 4.508 30 40 IJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223065597 AWXQTSJGEWKTOI-AREMUKBSSA-N 426.560 4.562 30 40 IJEB C=CCN(c1cccc(C(=O)OCC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224629656 LJAPTKIPJWZTRK-UHFFFAOYSA-N 444.336 4.560 30 40 IJEB O=C1NC(=Nc2ccccc2I)S/C1=C/c1ccc(Cl)cc1 408749983 VTQGCSQFGIKJTH-NTEUORMPSA-N 440.693 4.836 30 40 IJEB C=CCN1C(=O)/C(=C/c2c(OCc3cccc(C)c3)ccc3ccccc23)C(=O)NC1=S 408902775 RGNOPIPCADMHBP-PXLXIMEGSA-N 442.540 4.540 30 40 IJEB CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCCOC)C2=O)ccc1OC 408943255 YRIFZLQKTSWPIS-BLOQEJBCSA-N 426.538 4.734 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(Cl)cc2)cc1 1446543 LFLTYLJTHGYFMK-OAQYLSRUSA-N 434.879 4.522 30 40 IJEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CC=C(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2 8791137 QCNKAZWHIYYSCC-WCQONYCWSA-N 441.999 4.956 30 40 IJEB biogenic Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 8827787 VCSHZOLXJZIYQF-KRWDZBQOSA-N 433.247 4.974 30 40 IJEB Cc1ccc2c(c1Br)/C(=N/c1ccc([N+](=O)[O-])cc1Br)C(=O)N2 12275618 QTALESPIFCQOQN-UHFFFAOYSA-N 439.063 4.501 30 40 IJEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(Cl)c3)S2)cc1 13423994 WJRHRLXBBMSZJL-GOTYSUTNSA-N 431.945 4.719 30 40 IJEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@H](C(C)(C)C)C2 14245098 YWNMQEOKNBVFKW-MRDQGFSESA-N 435.568 4.597 30 40 IJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)o1 102592772 QYGZBAFKMPSCNQ-VAGBDARLSA-N 443.499 4.576 30 40 IJEB CCOC(=O)/C(C(N)=O)=C1/O[C@@H](c2ccc(Cl)cc2)C/C1=N\c1ccc(Cl)cc1 102781882 NCQNKFDCRGPNIK-LNIMFVOESA-N 433.291 4.530 30 40 IJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)N[C@H](C)c1ccccc1 108282554 BUFUCONBZDZJCD-LJQANCHMSA-N 436.581 4.629 30 40 IJEB C=CCN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc2c(c1)OCCO2 224835529 UUDCZXQPZFXTOT-UHFFFAOYSA-N 433.835 4.511 30 40 IJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3OC)C2)[C@@H]1c1ccc(O)cc1 2788572 CRKKVKADHCANPD-IQGLISFBSA-N 447.531 4.716 30 40 IJEB O=C1c2ccccc2[C@H](/C=N/OCc2c(F)cccc2Cl)C(=O)N1Cc1ccccc1 8762271 BREAALPYTZIVBL-LZKBWWOWSA-N 436.870 4.948 30 40 IJEB C=CCn1c(SCC(=O)NC[C@@H](CC)c2ccccc2)nnc1-c1ccc(OC)cc1 10404962 KJHNNDKYSKJFBB-GOSISDBHSA-N 436.581 4.542 30 40 IJEB COc1ccc(NC(=O)CSc2nc(O)c(C#N)c(-c3ccc(C(C)(C)C)cc3)n2)cc1 15831970 KYAFVKFPRVVBHF-UHFFFAOYSA-N 448.548 4.758 30 40 IJEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(CC)Cc3ccc(Cl)s3)nc12 18898309 WIYBAZLCHBGBOS-UHFFFAOYSA-N 446.001 4.561 30 40 IJEB C=C(C)Cn1c2c(c(=O)[nH]c1=S)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccc1)N2 19626648 LIBVJXLBEZKQMB-UHFFFAOYSA-N 448.392 4.674 30 40 IJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc4c(c3)OCO4)c2C#N)C1 32126453 XULKQOHEUSAPCX-CYBMUJFWSA-N 441.578 4.626 30 40 IJEB CCOc1ccc2nc(SCC(=O)Nc3cc(Cl)ccc3OC)c(C#N)cc2c1 907328 OIFABJUESMVJFJ-UHFFFAOYSA-N 427.913 4.898 30 40 IJEB N#Cc1c(NC(=O)CCC(=O)Nc2sc3c(c2C#N)CCCC3)sc2c1CCCC2 2747403 DYLILZRRPQVUJY-UHFFFAOYSA-N 438.578 4.668 30 40 IJEB N#Cc1c(NC(=O)CNc2ccccc2C(=O)Nc2ccc(F)cc2)sc2c1CCC2 12780955 PDCOSRURGNFHNN-UHFFFAOYSA-N 434.496 4.550 30 40 IJEB N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccc(N2CCCCC2)cc1)OCO3 35288632 IYRZNRIRAXIURP-UHFFFAOYSA-N 446.532 4.556 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 96301050 GNVQADBJXCJCES-UHFFFAOYSA-N 444.966 4.557 30 40 IJEB CCc1ccc(-n2c(=S)[nH]c(O)c(/C=N/c3cccc(Br)c3)c2=O)cc1 101596757 XRTPDYONAZYECT-SRZZPIQSSA-N 430.327 4.676 30 40 IJEB CCOc1cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc(Cl)c1OC 408790809 ZBNKWIKXKOLIHN-QIHNDPBESA-N 446.912 4.679 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc([N+](=O)[O-])c3)c(Cl)c2)C1=O 409143681 DHSLGMUSVXABGN-LICLKQGHSA-N 448.262 4.559 30 40 IJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1Br 409291443 XNOQYEFMZYXPKO-UHFFFAOYSA-N 449.146 4.927 30 40 IJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 9008979 YDPOVEVYOQIDIX-HSZRJFAPSA-N 428.488 4.649 30 40 IJEB Cc1sc2ncnc(N/N=C/c3ccc(Sc4nccn4C)c([N+](=O)[O-])c3)c2c1C 9119501 NPBVBNDDTCCDKX-NUGSKGIGSA-N 439.526 4.547 30 40 IJEB COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC(=O)c2ccc(OC)c(OC)c2)c1 9318960 KSAYVAPUTZWRLP-XYOKQWHBSA-N 436.435 4.967 30 40 IJEB Cc1c(Cc2ccc3c(c2)OCO3)sc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1C#N 9390682 RUABKKOZZJZTBK-SOFGYWHQSA-N 447.472 4.808 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc2ccccc21 9645072 CACSEVHCOKHNCH-UHFFFAOYSA-N 436.415 4.880 30 40 IJEB Cn1c(SCc2ccccc2C#N)nnc1-c1ccc(NC(=O)c2ccccc2)cc1 9891871 AJGUWGUCEAZLBT-UHFFFAOYSA-N 425.517 4.898 30 40 IJEB COc1cccc(/C=N\NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O 12339766 GUZBALBZLCGTEM-GYRAYZOKSA-N 437.365 4.759 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1 12689210 ZXFLLDYWSCSXGV-KRWDZBQOSA-N 426.881 4.588 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)c2c[nH]c3ccccc23)nnc1[C@H]1COc2ccccc2O1 13117223 QELPYBVBDBHTLZ-YCRPNKLZSA-N 446.532 4.821 30 40 IJEB Cc1cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c(O)c([N+](=O)[O-])c1 38162720 CHOIMIOWRJUZGC-BHGWPJFGSA-N 435.823 4.813 30 40 IJEB COCc1c([N+](=O)[O-])c(/C=C/c2ccc(-c3ccc(F)c(Cl)c3)o2)[nH]c(=O)c1C#N 107669142 KLMBGIHUROKPMX-ZZXKWVIFSA-N 429.791 4.524 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(Cc2ccncc2)CC1 257261865 LJBHFWQXUZOWBH-UHFFFAOYSA-N 431.605 4.937 30 40 IJEB CCOc1ccc(Cl)cc1/C=C1\SC(=Nc2ccc(Cl)c(C(=O)O)c2)NC1=O 408817197 VIGWGQUVVKUFAL-PXNMLYILSA-N 437.304 4.982 30 40 IJEB O=C(NCc1ccco1)c1c(/N=C\c2ccc(O)c([N+](=O)[O-])c2)sc2c1CCCC2 408850764 DXVRFQISOBUPAO-KSEXSDGBSA-N 425.466 4.514 30 40 IJEB CC1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccc(Cl)c2)CC1 2244989 VJLLWPJRQNEQJA-FQEVSTJZSA-N 440.956 4.558 30 40 IJEB N#CCn1c(CN[C@@H]2CCCc3ccccc32)nc2scc(-c3ccccc3)c2c1=O 9170658 MZDNFIJCYVMFDF-OAQYLSRUSA-N 426.545 4.816 30 40 IJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 9308384 CTFSEPDNIFVDLX-UHFFFAOYSA-N 428.945 4.736 30 40 IJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)(C)C)cc1 9360059 OJQWBXDZJBEYDQ-FQEVSTJZSA-N 427.928 4.862 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccc(OC)cc1 13686210 PIUGXBIPVYQDHO-UHFFFAOYSA-N 438.549 4.693 30 40 IJEB O=c1[nH]c2ccc(/N=C\c3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)cc2[nH]1 16431024 CSZQHCHAMPTHTI-UKWGHVSLSA-N 427.214 4.538 30 40 IJEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc(OC)c1OC 18182087 MLEWXIAVOOIRRT-OAQYLSRUSA-N 445.515 4.650 30 40 IJEB C#CCOc1cccc(CN2CCC[C@H]([C@@H](NC(=O)c3cccs3)c3ccccn3)C2)c1 227306179 RFQMMVIMEAYNKJ-SQJMNOBHSA-N 445.588 4.538 30 40 IJEB O=C(O)COc1cccc2c1CCC=C2CCON=C(c1ccccc1)c1cccnc1 299888747 WBBLIRPKRKYMTD-UHFFFAOYSA-N 428.488 4.734 30 40 IJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 408789424 QEQSZVFSFDPYTM-NRFANRHFSA-N 442.427 4.596 30 40 IJEB CCN(CC)c1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)o1 409286945 XNKIPMXHKUJWBC-UHFFFAOYSA-N 445.361 4.778 30 40 IJEB COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c(C)c1 1531131368 WXWHDSLASGXMMO-FMCGGJTJSA-N 428.330 4.656 30 40 IJEB CC(C)OC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 2347226 MPWMQEIPWLDEOS-NRFANRHFSA-N 428.536 4.648 30 40 IJEB CCc1c(C)sc(NC(=O)[C@@H](C)n2nc(C(F)F)c(Br)c2C)c1C#N 2782232 SAPVAXRCAKVPPC-MRVPVSSYSA-N 431.306 4.895 30 40 IJEB O=C(C1=C(O)C(=O)N(c2ccccn2)[C@H]1c1ccccc1)c1ccc(Br)cc1 9243338 XGCKEIQFNXBTDG-IBGZPJMESA-N 435.277 4.627 30 40 IJEB Cc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)cc1Cl 13503503 KSPIYVNXPLXMAP-UHFFFAOYSA-N 425.897 4.570 30 40 IJEB O=C1c2ccccc2O[P@@](=O)(OCC(F)(F)F)OC1(C(F)(F)F)C(F)(F)F 73276068 DHHJASLDCULVPB-HHHXNRCGSA-N 432.131 4.829 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2c(C)cccc2C)cc1)S(=O)(=O)c1ccccc1 224469247 IHBMKWSTIVROCR-UHFFFAOYSA-N 434.561 4.933 30 40 IJEB CCCN1C(=O)[C@H](Cc2ccc(OC)c(OC)c2)S/C1=N/c1ccc(OCC)cc1 409145191 NFGVXXWDEWPOGV-ZGBROZEESA-N 428.554 4.687 30 40 IJEB CCOc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 1450444 OKRCPKDICPUHSL-FQEVSTJZSA-N 438.867 4.818 30 40 IJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C/c2ccc(OC)c(OC)c2)C1=O 2967452 RXEUDUFFMCPBJP-LDADJPATSA-N 445.924 4.901 30 40 IJEB N#Cc1c(NC(=O)C(=O)Nc2sc3c(c2C#N)CCCCC3)sc2c1CCCCC2 3258702 PKDLZNAHADHMOG-UHFFFAOYSA-N 438.578 4.668 30 40 IJEB C=CCn1c(SCC(=O)NCc2ccc(Cl)cc2)nnc1-c1ccc(Cl)cc1 3417456 OKJSLSCMGDGOKY-UHFFFAOYSA-N 433.364 4.846 30 40 IJEB Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)N1CCCS/C1=N\c1ccccc1C(C)C 8825981 GUMODZWNMXBFIY-PNHLSOANSA-N 436.581 4.573 30 40 IJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cc(OC)ccc2OC)C3=O)cc1 8917705 YUXUAPUWLJOWCF-QRVIBDJDSA-N 432.428 4.548 30 40 IJEB biogenic C=CCN(CC(=O)Nc1c(C(C)C)cccc1C(C)C)S(=O)(=O)c1ccc(OC)cc1 12763188 FCRMHMWEIUMEGD-UHFFFAOYSA-N 444.597 4.757 30 40 IJEB O=C1Nc2ccc(Cl)cc2/C1=N/c1cc(Br)c(O)c(Br)c1 77024169 RVDXDZPERYOQEI-UHFFFAOYSA-N 430.483 4.644 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1 102878870 JJEMAFPZOKLBBD-MRJHHRETSA-N 434.517 4.554 30 40 IJEB C=CCOC(=O)/C=C/c1ccc(OCc2ccc(F)cc2)c(I)c1 226333540 DFPJIAZCSBALJZ-UXBLZVDNSA-N 438.236 4.752 30 40 IJEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3cc(C)cc(C)c3)c2)SC1=S 408578831 ZNIPAJSBPBFRKT-MOSHPQCFSA-N 438.574 4.708 30 40 IJEB COC(=O)c1c(-n2c(C)cc(/C=N/NC(=S)Nc3ccccc3)c2C)sc(C)c1C 409194847 CUZLKCOYWNMUJC-FSJBWODESA-N 440.594 4.880 30 40 IJEB CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 9271999 ZVLPQTMUGYYSBC-DEOSSOPVSA-N 442.515 4.740 30 40 IJEB COc1ccc([C@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CCC3)c(OC)c1OC 13567850 AGKBYZMWYWNNAU-OAHLLOKOSA-N 441.911 4.893 30 40 IJEB Cc1ccc2nc(N/C(=N\S(=O)(=O)c3ccc(F)cc3)c3ccccc3)sc2c1 13682876 DVCYAAHHDHVAEL-UHFFFAOYSA-N 425.510 4.991 30 40 IJEB CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(C)c3)S2)cc1 61899905 UAARFLVRIFKWRS-XMVGPFMNSA-N 425.554 4.682 30 40 IJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N/c1nc2ccccc2s1 100628287 HGONMDRPFMBTBY-SZTNPAGBSA-N 440.525 4.582 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)cc1Cl 102527183 KRTZTSBBFUMAHJ-WOOAAIBNSA-N 434.319 4.760 30 40 IJEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102613997 PBLVRLKVZVTMEX-MOBKVPTQSA-N 444.443 4.620 30 40 IJEB C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)N[C@H](C)c2ccccc2)C1 102703721 QUJKLQMUQPLXGG-HUUJSLGLSA-N 427.552 4.597 30 40 IJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CCc1ccccc1 223208678 WGVUWCVMASSCJT-AREMUKBSSA-N 444.550 4.701 30 40 IJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)n1-c1cc(Cl)ccc1Cl 408592350 XVRRLJJIRRMLJG-VAKBJYOESA-N 442.346 4.932 30 40 IJEB COc1ccccc1N/N=C1\C(=O)N(c2nc(-c3ccc(Cl)cc3)cs2)N=C1C 13895759 FJXQZHPUHWELTO-MOHJPFBDSA-N 425.901 4.663 30 40 IJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccccc4)[C@H]3c3ccccc3)sc2c1 102881447 NFNKNBQKPDQISE-JBCNATCCSA-N 442.496 4.931 30 40 IJEB C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(F)c1 225113896 KWQUCQNZKLKRJJ-UHFFFAOYSA-N 434.714 4.632 30 40 IJEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)cc1 408694447 HJZFOHDVHVOSAL-UHFFFAOYSA-N 436.533 4.921 30 40 IJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(Cl)c1OCc1ccccc1 408891521 RWBICJSUCURBBO-BUVRLJJBSA-N 444.940 4.630 30 40 IJEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCc1ccc(C(=O)O)cc1 408910389 JYUXDXWARZUNIM-UHFFFAOYSA-N 428.440 4.825 30 40 IJEB C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C1=O 409042416 MVODWIJVZIPAOU-WOJGMQOQSA-N 446.297 4.837 30 40 IJEB CCOc1cc(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c1O 409209875 GMQYXACTOSHRBS-JUDSMDKYSA-N 427.364 4.643 30 40 IJEB O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cc2nc(C(F)F)cc(C(F)F)n2n1 2790303 ZOAUQLKCUHOKHR-UHFFFAOYSA-N 428.214 4.552 30 40 IJEB CCN(CC)c1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 3348901 PGJTUDBSPHGADR-UHFFFAOYSA-N 425.554 4.530 30 40 IJEB Cc1ccc([C@H]2[C@H](C(=O)c3ccccc3)N3c4cccnc4C=C[C@H]3C2(C#N)C#N)c(C)c1 8926015 WKIDODGXOYHSOE-KKUQBAQOSA-N 430.511 4.983 30 40 IJEB C=CCN(Cc1nc(-c2ccc(OC)cc2)no1)C(=O)[C@H](C)Oc1ccc(Cl)c(C)c1 9095346 UDVKTVHTXGMYJM-INIZCTEOSA-N 441.915 4.689 30 40 IJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3F)ccc2O1 9358840 JDYRGFKDWPJHRQ-UPCLLVRISA-N 443.474 4.928 30 40 IJEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Oc2ncn3nc(-c4ccco4)nc3c21 9430104 OLVXECIVCITRLC-LJQANCHMSA-N 442.475 4.560 30 40 IJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3CN3CCCCCC3)C1=O)cn2C 20647055 XQEGIQXNSJOPGI-ZMOGYAJESA-N 432.520 4.885 30 40 IJEB C=CCn1c(SCC(=O)Nc2scc(CC(C)C)c2C(=O)OCC)nnc1C1CC1 21243229 SMDHRLYRQHZNEM-UHFFFAOYSA-N 448.614 4.509 30 40 IJEB COCC/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccccc1Cl 103372068 OCJCPLIMTBDYOU-CXEWRVRCSA-N 437.899 4.901 30 40 IJEB CN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(Cl)cc1Cl 104168257 IRIJELGOISDHQY-AWEZNQCLSA-N 426.259 4.726 30 40 IJEB CCOc1ccc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1Cl 409067135 BQABCQGAEBWUKQ-UHFFFAOYSA-N 443.927 4.627 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)cc1OC 409316950 RVHJNSIPVYFULC-CYBMUJFWSA-N 444.329 4.572 30 40 IJEB Cc1ccc(-c2noc(CCC(=O)N[C@H](C#N)c3ccc(Cl)c(Cl)c3)n2)cc1F 505964614 CVPYXBQKKXDJEP-QGZVFWFLSA-N 433.270 4.805 30 40 IJEB C[C@]12CC[C@@H]3[C@H](CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@@]43C)[C@H]1CC[C@H]2O 1614467923 VUKILELVYWEYTE-YHRCZSMZSA-N 440.584 4.592 30 40 IJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1 3146383 UTGABFRTSBMWID-OAQYLSRUSA-N 426.513 4.932 30 40 IJEB Cc1cccc(NC(=O)c2sc(NC(=O)c3cccc([N+](=O)[O-])c3)c(C#N)c2C)c1C 8926602 VEXZJEIXRHMZKK-UHFFFAOYSA-N 434.477 4.958 30 40 IJEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)s1 9324484 XUEAPCNWRUJFMM-HNNXBMFYSA-N 443.937 4.696 30 40 IJEB CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2SCCC#N)cc1 9404624 CXSKULUUKHWRLU-UHFFFAOYSA-N 445.610 4.755 30 40 IJEB COc1ccc(/N=C2\Sc3nc4cc5c(cc4cc3CN2C[C@@H]2CCCO2)OCO5)cc1 13511146 IUPXBUAVRYHPMA-LYEHZDMLSA-N 449.532 4.747 30 40 IJEB O/N=C1\C[C@@H]2N[C@H](c3ccccc3OCCOCCOc3ccccc32)[C@@H]1c1ccccc1 15085759 VKKWQGOIAYICRL-NXPRPJLFSA-N 444.531 4.864 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 101027050 HHHLVLMCXZMLSB-RLTCROLLSA-N 443.934 4.874 30 40 IJEB COc1ccccc1[C@H]1/C(=C(\O)c2ccco2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1 102537111 GVHDDYWVXCYEEQ-NHFXJNLRSA-N 446.484 4.833 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc1OCC 214893926 BESXFPKPOZMZEM-DEDYPNTBSA-N 440.477 4.795 30 40 IJEB Cc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)/C=C/c1ccc(Cl)cc1 409143576 CSYHHTQTSMWJRH-RTSIGUGYSA-N 443.890 4.859 30 40 IJEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C\c2cn(CC(=O)O)c3ccccc23)S1 409230014 BJFZAWYZPXSWLL-GIJQJNRQSA-N 425.897 4.579 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(CC)CC)cc1 409320389 CXZGQTBNQXURTJ-UHFFFAOYSA-N 441.373 4.840 30 40 IJEB N#Cc1ccc(Nc2cccc(C3CCN(Cc4cnn(C5CCCC5)c4)CC3)n2)cn1 585293601 JOEIFRYBOWWJGG-UHFFFAOYSA-N 427.556 4.783 30 40 IJEB C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3C)C2=O)c2ccccc21 686513 BOBBLDBVTUEVLO-SFQUDFHCSA-N 435.936 4.620 30 40 IJEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)ccc1OCc1ccccc1 950984 CPDAJYWNJVSGSL-HSZRJFAPSA-N 430.508 4.524 30 40 IJEB CN1C(=O)C[C@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(Cl)c(Cl)c1 9348589 BARPMBZSDKCAHV-VGLIXDPASA-N 426.300 4.723 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1ccc(OC)cc1 12817784 OVRXVXPWFRAUEI-IRXDYDNUSA-N 434.565 4.598 30 40 IJEB COc1cc(/C=C/C(=O)c2cccc(-n3cnnn3)c2)ccc1OCc1ccc(Cl)cc1 13069718 MZQZSOHFCXKUHH-YRNVUSSQSA-N 446.894 4.799 30 40 IJEB COc1ccc(OC)c([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c1 13570514 VEJPPQZONFLMSB-NPMXOYFQSA-N 432.476 4.664 30 40 IJEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(O)cc1 100505582 FKYGGQMKDOPQRQ-QHQVFXOCSA-N 427.551 4.785 30 40 IJEB COc1cc(OC)nc(Oc2cccc(-c3ccccc3)c2C(=O)O/N=C(\C)SC)n1 8448264 FHHKRHLDMXMJKA-AFUMVMLFSA-N 439.493 4.806 30 40 IJEB C=CCn1c(SCC(=O)N[C@H](C)C23CC4CC(CC(C4)C2)C3)nnc1-c1occc1C 9493308 MOKPKEQRMFXPLL-NXTQRVMMSA-N 440.613 4.846 30 40 IJEB Cc1cc(/C=N/[C@@H](CO)[C@@H](O)c2cccc(O)c2)c(C)n1-c1cc(Cl)ccc1Cl 12524629 FKNSKBGQKBTFRA-BSKCCMASSA-N 433.335 4.620 30 40 IJEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3cc(OC)c(OC)cc3[N+](=O)[O-])c12 12684761 ASUWAZOSSUJYGM-ZHACJKMWSA-N 446.463 4.605 30 40 IJEB C=CCn1nnnc1NCc1cc(Cl)c(OCc2ccc(Cl)cc2)c(OCC)c1 22110944 GNHZPWCPDPGAHZ-UHFFFAOYSA-N 434.327 4.756 30 40 IJEB C=CCn1c(SCc2cc(=O)oc3cc(O)c(CC)cc23)nnc1-c1ccccc1OC 36819094 SBZDHEWMSQLTBR-UHFFFAOYSA-N 449.532 4.806 30 40 IJEB CCOCc1c(C(=O)[C@@H](C#N)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)oc2ccccc12 40150565 AQALRFNAFMVSFU-OAHLLOKOSA-N 447.516 4.636 30 40 IJEB CCCCCCCCCn1c(SCCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 97944171 QDSADQCBQWVOTE-UHFFFAOYSA-N 442.629 4.899 30 40 IJEB Cc1c(CCOC(=O)C23C[C@@H]4C[C@H](CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1 100586922 DAXQJPQBDIYTPZ-WSQGFLFRSA-N 438.613 4.919 30 40 IJEB CC/N=C1/S/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C(=O)N1CC 408929183 ICLUAWVAJNWIFD-XDDJCLIKSA-N 434.521 4.910 30 40 IJEB CCOC(=O)c1ccc(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)cc1 409187704 UBAQHZJEMBRNDF-CVKSISIWSA-N 433.460 4.900 30 40 IJEB COc1cc(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OC(C)=O 409402461 IFIKGKVCKGKBRC-UHFFFAOYSA-N 447.878 4.533 30 40 IJEB CC(C)Oc1ccc([N+](=O)[O-])cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531385630 ZJUOKKKNFGERMI-MFKUBSTISA-N 428.448 4.641 30 40 IJEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(C)c(C)c3)S2)cc1 4996773 SXDGQQSFOSABRU-KHUIZHDGSA-N 425.554 4.682 30 40 IJEB COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)c1 9463017 SPYJHOLPYDPFDZ-OAQYLSRUSA-N 430.416 4.521 30 40 IJEB CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(Cl)c3)S2)c1 12628115 IPAATWPIPFTWBW-GOTYSUTNSA-N 431.945 4.719 30 40 IJEB COc1cc2c(cc1OC)-c1cc(-c3ccc(Br)cc3)c(C#N)c(=N)n1CC2 13574362 METIEKCKTAUDBI-UHFFFAOYSA-N 436.309 4.509 30 40 IJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2ccc(OC)c(O)c2)C1=O 13940734 BWIFTZZNFKCPRX-BOPFTXTBSA-N 431.897 4.598 30 40 IJEB CC(C)COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)c1 17095593 VIRNUDCTILKHCF-AWEZNQCLSA-N 427.595 4.906 30 40 IJEB CCCCCCCOc1ccc(/C=c2\sc3nc(-c4ccccc4)nn3c2=O)cc1OC 100894375 FAISZUZGHWVGKY-XLNRJJMWSA-N 449.576 4.724 30 40 IJEB CC[S@+]1[C@@H]2C=CC[C@H]1[C@@H]1[C@@H](C2)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(OC)OC 104208529 OZVHFGPLVIVAGK-IJXFSJIYSA-N 431.232 4.619 30 40 IJEB N#CCSc1nc2ccc(NC(=O)c3ccccc3C(=O)N3CCCCC3)cc2s1 408750218 YCOQYOSOEVTKHL-UHFFFAOYSA-N 436.562 4.790 30 40 IJEB O=C1/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1 408904202 GJLKAJMYGRMXAV-BTRCZGFISA-N 445.500 4.973 30 40 IJEB COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1[N+](=O)[O-] 409039559 WWLQHFLIORPAHO-UHFFFAOYSA-N 438.524 4.919 30 40 IJEB C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(F)cc1 409129714 LVAJRSRQEMAVCG-KGENOOAVSA-N 436.483 4.611 30 40 IJEB C=CCOc1cccc(C=Nn2c(CCCC)nc3ccc(Br)cc3c2=O)c1 409328065 YPTYQRKJFAUHFR-UHFFFAOYSA-N 440.341 4.949 30 40 IJEB C=CCOc1cccc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)c1 1531277944 JRLPHZFWITXRFP-OEAKJJBVSA-N 426.314 4.559 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccc(F)cc1 2343004 DPVZOASJIVHHCY-UHFFFAOYSA-N 432.908 4.663 30 40 IJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 9478418 NUXWACVJYGVBLU-UHFFFAOYSA-N 428.945 4.736 30 40 IJEB COc1cccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nccs2)c1 9557327 XQLFXCCEFJMNKW-LJQANCHMSA-N 432.457 4.681 30 40 IJEB COc1ccc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccc(C)c4)nn32)c1 9731748 VZTVIYVVBKEJRR-QHCPKHFHSA-N 444.535 4.929 30 40 IJEB C[C@H](c1nnc(SCCOc2ccc(C#N)cc2)n1-c1ccccc1)N1CCCCC1 11212344 BIJBDWHLHMXBHL-LJQANCHMSA-N 433.581 4.857 30 40 IJEB N#C/C(=N\Nc1ccc(Br)cc1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 13648229 MISWXHBZPCERRM-PXLXIMEGSA-N 428.271 4.821 30 40 IJEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCc1ccc(C#N)cc1 20196502 OFRKXHPZUMYYTE-STBIYBPSSA-N 445.519 4.677 30 40 IJEB C=CCN(Cc1ccc(C(=O)N(C)Cc2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 224476467 JCOYUHKUPQPFLJ-UHFFFAOYSA-N 448.588 4.644 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@H]12 408620508 JUKXWVBKWHJXQC-CCQQUTMYSA-N 448.305 4.743 30 40 IJEB CCN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)S/C1=N/c1ccc(F)cc1 409239263 MIUHXWBVMQBJAE-ASQDTRPBSA-N 449.301 4.941 30 40 IJEB COc1cccc([C@@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3N2)c1 884028 LPOKDMVFCIKAGW-OALUTQOASA-N 441.413 4.676 30 40 IJEB C=CCOc1ccc([C@@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1OC 2502561 CRHXPBPOHXHUPX-XMMPIXPASA-N 436.533 4.575 30 40 IJEB C[C@H](NC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)C[C@@H](C)C1)c1ccccc1 4981579 QUJKLQMUQPLXGG-WERVVEIQSA-N 427.552 4.597 30 40 IJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9088851 XMTPXMPTTXWMFT-JOCHJYFZSA-N 444.443 4.776 30 40 IJEB COc1cccc(/C=C(/C(=O)OCC(=O)N(CCC#N)c2ccccc2)c2ccccc2)c1 9562220 ZCOYADDJLSPLFU-NCELDCMTSA-N 440.499 4.726 30 40 IJEB C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@H](C)CC 11416493 PRKRSISJDCLAEW-OAHLLOKOSA-N 443.038 4.791 30 40 IJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(Br)c2)no1 13127633 ZHLANJWYLHLFNK-GOSISDBHSA-N 439.265 4.528 30 40 IJEB O=C1/C(=C/Nc2ccc(F)cc2F)S(=O)(=O)N(Cc2ccccc2)c2ccsc21 20575622 TWMZEXPSQTZHIJ-WQRHYEAKSA-N 432.473 4.513 30 40 IJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)c1 102710250 IZQSOHCCNUMCAG-HOGKFDNTSA-N 432.476 4.741 30 40 IJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102732224 VIRXOYSPEWSWES-JBCNATCCSA-N 436.439 4.537 30 40 IJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccc(C)cc1 409007397 OJQMHWZZQASCDL-MYYYXRDXSA-N 448.479 4.765 30 40 IJEB COc1ccccc1N(Cc1ccc(C#N)cc1)S(=O)(=O)c1ccccc1C(F)(F)F 3440569 LJTUKTAYPGUPHQ-UHFFFAOYSA-N 446.450 4.981 30 40 IJEB CCn1cc(/C=C2/Oc3c(ccc(OCC(=O)OC(C)C)c3C)C2=O)c2cc(OC)ccc21 9422053 OFXZGFNLUWJCKP-FOKLQQMPSA-N 449.503 4.925 30 40 IJEB C=CCc1cc(/C=C2/C(=O)N(c3cccc(Br)c3)C(=O)N=C2O)ccc1OC 59198348 HVPKLOYODYOIBA-GZTJUZNOSA-N 441.281 4.693 30 40 IJEB N#CCSc1ccccc1NC(=O)CN1CCCCC[C@H]1C[C@H](O)c1cccs1 79024410 PBBPPVVNHGVISJ-HKUYNNGSSA-N 429.611 4.671 30 40 IJEB C[C@@](C#N)(CCCSc1nc2ccccc2o1)NC(=O)Cc1ccc(OC(F)F)cc1 95394622 JJPPKDICSDRSIW-QFIPXVFZSA-N 445.491 4.943 30 40 IJEB COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4c(C)cc(C)cc4C)C3=O)n2)cc1 100341470 SYOBOESVFKCCSC-QLYXXIJNSA-N 433.537 4.935 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc(-c2cc(Cl)ccc2Cl)o1 408876628 PKJMXLNVWDCRHV-IOKXVFATSA-N 427.287 4.640 30 40 IJEB C#CCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409296969 JPCWVAHSERVEPY-UHFFFAOYSA-N 447.416 4.977 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(CC)c1C 1531311698 BEXVCKDPXVATCB-GHONEHJGSA-N 429.362 4.993 30 40 IJEB Cc1cc(C)c(NS(=O)(=O)c2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2)c(C)c1 2134593 KYTAZDXEQMFZQN-YDZHTSKRSA-N 439.493 4.777 30 40 IJEB CC[C@@H](C)[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O 2293066 ZBNDZCYGCUNHBX-JLTOFOAXSA-N 435.549 4.538 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1 9075822 XAUHSPVYCGUIIH-OAQYLSRUSA-N 434.517 4.710 30 40 IJEB Cc1cccc(NC(=O)/N=C(\NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)c1 9129034 ZKXPLNLBPOQCCQ-UHFFFAOYSA-N 441.539 4.715 30 40 IJEB CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9186710 UWCAGNHTLPWJOE-HXUWFJFHSA-N 434.517 4.942 30 40 IJEB CCc1ccccc1N1C(=O)C[C@@H](c2ccc(OC)c(OC)c2OC)C2=C1CCCC2=O 13567907 QIUWVWAHWXPNMO-SFHVURJKSA-N 435.520 4.802 30 40 IJEB COc1cccc(/C=N/Nc2nc(-c3ccc(I)cc3)cs2)c1 14922450 UOGFYEAZPYZXEU-VXLYETTFSA-N 435.290 4.869 30 40 IJEB O=C(/C=C\c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@@H]1c1cccc(F)c1 20029575 FNJIMCGDEZLMLF-WHIOSMTNSA-N 443.430 4.706 30 40 IJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(C)cc3)sc2c1 102800192 OZMXIBDQKZBSHF-NHFXJNLRSA-N 446.484 4.833 30 40 IJEB CCOc1c(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1[N+](=O)[O-] 1531385743 WYDHCDODCJWUCG-AFUMVMLFSA-N 448.866 4.906 30 40 IJEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cc(OC)ccc2OC)C3=O)cc1 2099404 SNSCIRVPUJHIGG-CFRMEGHHSA-N 446.455 4.686 30 40 IJEB biogenic COc1cccc(/C=C2\Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)c1 2102290 MGVPAFGCDMKGKZ-FMCGGJTJSA-N 432.428 4.548 30 40 IJEB biogenic N#Cc1c(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@H]3C(F)(F)F)sc2c1CCC2 9435900 ZKBOFHSGZZJHMX-BBRMVZONSA-N 447.442 4.811 30 40 IJEB C=CCN(C(=O)CSc1nnc(C2CC2)n1CC)c1nc(-c2ccccc2)cs1 9949127 WVGBEMJLRDLTNE-UHFFFAOYSA-N 425.583 4.610 30 40 IJEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc(C23CC4CC(CC(C4)C2)C3)cs1 12756495 LSOLSIGSYKNSDC-UHFFFAOYSA-N 437.613 4.909 30 40 IJEB CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)c(OC)c(OC)c3)S2)cc1 16161407 LVJYGRKFFUAAKQ-GZTJUZNOSA-N 447.354 4.920 30 40 IJEB CCCOc1ccc(-c2csc(NC(=O)C3CCN(c4ccc(C#N)cn4)CC3)n2)cc1 25282386 NFCGPWUBZNJEOS-UHFFFAOYSA-N 447.564 4.721 30 40 IJEB N#CCCSc1ccccc1NC(=O)c1ccc(CS(=O)(=O)c2ccccc2)o1 95953584 ZTJJSORRBHFMMB-UHFFFAOYSA-N 426.519 4.512 30 40 IJEB O=S(=O)(N[C@@H]1C[C@@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1)c1ccc(C(F)(F)F)s1 643188073 MAMHXCCOIIWTTO-JIGDXULJSA-N 449.360 4.955 30 40 IJEB COc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccc(OC)c(OC)c3)ccc2C1=O 2104488 AZFPJDJXHUNLOH-FMCGGJTJSA-N 432.428 4.548 30 40 IJEB biogenic C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1ccc(Cl)cc1 2453903 CYGPQXBZOZCVFY-UHFFFAOYSA-N 444.944 4.533 30 40 IJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(F)cc3)ccc2O1 9312724 LXYHSQQAJRBHEA-VOIUYBSRSA-N 443.474 4.928 30 40 IJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1CC 13842004 ZWSJUBUETKCMSU-UHFFFAOYSA-N 442.972 4.990 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N(C)Cc2ccccc2)nc2scc(C3CC3)c2c1=O 14190390 YKDCOIRVGOGKMH-HNNXBMFYSA-N 439.606 4.661 30 40 IJEB C=C(C)CN1CCN(c2cc(C)nc3c(-c4ccc(C)cc4)c(C(F)(F)F)nn23)CC1 15840017 CWNJDSRODUVWCH-UHFFFAOYSA-N 429.490 4.730 30 40 IJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccccc2F)sc1C 17179862 QHFQQZQMMQTSOJ-SFHVURJKSA-N 426.444 4.821 30 40 IJEB CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1 19632564 ODGQQCTYRQXMCK-AWQFTUOYSA-N 440.750 4.782 30 40 IJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(C)o1 20149841 RGDTYEPHROARSS-QFIPXVFZSA-N 436.508 4.644 30 40 IJEB Clc1nc2ccccn2c1/C=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1 21548874 DLYBQCQBXFAMNS-ZXVVBBHZSA-N 429.955 4.729 30 40 IJEB Cc1cc(/C=N/c2c(Br)cc(O)cc2Br)c(O)c([N+](=O)[O-])c1 38162489 JFLRHZXRRMZZHL-UBKPWBPPSA-N 430.052 4.590 30 40 IJEB O=C1C(=O)N(C[C@@H]2CCCO2)[C@@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Cl)cc1 102523198 WOPTWPFWTIOJOD-SQMUXHPUSA-N 432.303 4.594 30 40 IJEB O=C(/N=C1/N=C2C=CC(Cl)=CN2Cc2ccccc21)c1cc([N+](=O)[O-])ccc1Cl 104125486 RVBKSRUQKKIGSA-LYBHJNIJSA-N 427.247 4.699 30 40 IJEB CCOc1ccc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)cc1OCC 408896992 LZVMTGYFPDVABU-UHFFFAOYSA-N 439.552 4.544 30 40 IJEB Cc1ccccc1NC(=O)COc1ccc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1 409006382 JAZAFQGNUOHWEE-PXLXIMEGSA-N 443.528 4.904 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCCC2)cc1 409284557 LSJLPXKBRQMDID-UHFFFAOYSA-N 439.357 4.594 30 40 IJEB CCCCn1cc(CN2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)c(C)n1 585294279 PFPUZMRKEXQIGM-XMMPIXPASA-N 444.587 4.828 30 40 IJEB C=C(C)CSc1nc2ccc(I)cc2c(=O)n1-c1ccc(C)cc1 2342087 WVLYYCLQXBFWBO-UHFFFAOYSA-N 448.329 4.967 30 40 IJEB COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cn2)cc1OC(=O)c1cccc2ccccc12 4082503 GMQFMBUFZPHTQG-VULFUBBASA-N 442.431 4.817 30 40 IJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1cccc(Cl)c1 20149876 NCZPXNXTCWQMKX-OAQYLSRUSA-N 438.911 4.616 30 40 IJEB C=CCC(CC=C)(CNC(=O)C(=O)Nc1cccc(Br)c1)c1ccccc1 27240856 WSNDGRJNNNUNHZ-UHFFFAOYSA-N 427.342 4.594 30 40 IJEB COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(C)c(C)c4)CC3)c2cc1OC 44167535 QSMSOUKFNQQMOP-UHFFFAOYSA-N 444.535 4.596 30 40 IJEB C=CCn1c(SCc2nnc(OCC)s2)nc2sc(-c3ccccc3)cc2c1=O 58157171 JXDOQICGKYVJTD-UHFFFAOYSA-N 442.591 4.854 30 40 IJEB C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2ccccc2C#N)CC1 59258445 WMLUZETXVZAXOX-MRXNPFEDSA-N 441.457 4.506 30 40 IJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 102530366 TVKSCAWUSKTCBO-HVESIFNPSA-N 440.710 4.715 30 40 IJEB O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)C(F)(F)F 103542839 ZJHFDLDKSSJPME-UHFFFAOYSA-N 428.091 4.534 30 40 IJEB Cc1ccccc1N=C1NC(=O)/C(=C/c2cc(Br)c(N3CCCC3)o2)S1 408849906 AOUDBCVZFLROIW-WJDWOHSUSA-N 432.343 4.842 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)cc1 1531245104 OWSPEUFRIOVHCA-BUVRLJJBSA-N 439.357 4.594 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c(Cl)c1 1531289440 HDBJIQIQMHYQAO-ZOCVZFIWSA-N 434.721 4.914 30 40 IJEB C=CCN1C(=O)[C@@](O)(CC(=O)c2cccc3ccccc23)c2cc(Br)ccc21 8920487 FPSNYRVBCXHIEQ-HSZRJFAPSA-N 436.305 4.596 30 40 IJEB CN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)C1(C#N)CCCCC1 9634531 LTDIUEWDYOYCGR-UHFFFAOYSA-N 433.533 4.551 30 40 IJEB N#CCC(=O)Nc1ccc(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cc1 9691555 BVDHZVNYYTZPPF-UHFFFAOYSA-N 443.484 4.525 30 40 IJEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccco1 9698901 QKIXOACDEAARMA-UHFFFAOYSA-N 437.550 4.887 30 40 IJEB C=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccccc2Br)c(O)c1 11865068 XSAWELKDHXFXAG-UHFFFAOYSA-N 428.286 4.941 30 40 IJEB biogenic S=c1[nH]nc(-c2cc(-c3ccccc3)n[nH]2)n1/N=C/c1ccc(Br)s1 12508126 HHBWEIPXSCZNHO-GIJQJNRQSA-N 431.344 4.704 30 40 IJEB O=C1C2=C(Nc3[nH]c(N4CCc5ccccc54)nc(=O)c3[C@H]2c2ccccc2)c2ccccc21 40382626 VTUDKJDOFPUYKB-NRFANRHFSA-N 444.494 4.629 30 40 IJEB COc1ccc(-n2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)c(OC)c1 67258901 WKLWAJXHMCIXDX-UHFFFAOYSA-N 429.501 4.567 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(OC)cc5)[C@@H](C)C4)[C@H]3C[C@H]12 85889069 NXYQZNKEFFIDPK-UVNKEFLNSA-N 438.612 4.520 30 40 IJEB Cc1cc(C)c(NC(=O)C[C@@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)c(C)c1 100628257 ABNFMICRVNFXRQ-WAVOGARWSA-N 438.578 4.812 30 40 IJEB CN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(Cl)cc1Cl 104168262 IRIJELGOISDHQY-CQSZACIVSA-N 426.259 4.726 30 40 IJEB C=CCN(c1ccc(C(=O)N[C@@H](C)c2ccccc2C)cc1)S(=O)(=O)c1ccccc1 224378404 OTFMPYKFCLLBGT-FQEVSTJZSA-N 434.561 4.867 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Br)ccc3OCC#N)S2)cc1 408963474 ZQKVGFDSFYWZHY-GZTJUZNOSA-N 428.311 4.552 30 40 IJEB C#CCOc1c(I)cc(CNc2cc(C)ccc2C)cc1OCC 409116006 LDROKKNMKGPKTQ-UHFFFAOYSA-N 435.305 4.931 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)cc1OC 1531254994 RVHJNSIPVYFULC-GHONEHJGSA-N 444.329 4.572 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)cc1OC 1531254995 RVHJNSIPVYFULC-ZXCVBSDHSA-N 444.329 4.572 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(CC)CC)o1 1531282098 JBZAXQCPNQHIID-OEAKJJBVSA-N 445.361 4.823 30 40 IJEB COCC/N=C1/Sc2nc3cc(C)cc(C)c3cc2CN1Cc1ccc2c(c1)OCO2 12880014 PDQFNCBJIYSXLX-OCOZRVBESA-N 435.549 4.691 30 40 IJEB C=CCn1c(SCc2cc3c(cc2Br)OCCO3)nnc1-c1ccoc1C 13023726 CYSZQEROJRQXRF-UHFFFAOYSA-N 448.342 4.859 30 40 IJEB CSc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(N4CCCCC4)nc(N)c32)cc1 20635506 SSKDYEDZLQSYBG-IBGZPJMESA-N 449.624 4.972 30 40 IJEB COc1ccccc1CN/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 20761873 BZEXSXQBBIHRJR-WSDLNYQXSA-N 430.258 4.750 30 40 IJEB COc1cccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)c1 21722662 ZCBYTTSHPSOCRK-SANMLTNESA-N 443.503 4.907 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1 49371908 AIYQCQXEWDMHOG-QGZVFWFLSA-N 435.890 4.663 30 40 IJEB C#CCOc1cccc(CN2CCC[C@H]([C@H](NC(=O)c3cccs3)c3ccccn3)C2)c1 57774150 RFQMMVIMEAYNKJ-OFVILXPXSA-N 445.588 4.538 30 40 IJEB CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+](C)(C)CC(=O)O[C@@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2 100744739 BCSKVRAVCGLWAX-SCABXNAHSA-N 434.641 4.579 30 40 IJEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N\Nc1ccc(C)cc1C 101391147 HZDCSYQAIUKRTE-CLCOLTQESA-N 434.481 4.526 30 40 IJEB N=C(N/N=C\c1ccc(Cl)c(Cl)c1)C(=N)N/N=C\c1ccc(Cl)c(Cl)c1 104368580 XGEHGWDFEFMGAJ-YLSUZJBISA-N 430.126 4.802 30 40 IJEB CCCOc1c(Br)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OCC 113855222 CXBLSIYVDUZWJF-WJDWOHSUSA-N 430.298 4.981 30 40 IJEB C=CCOc1cccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1 408729231 CYAAZHURYABKRB-NLRVBDNBSA-N 432.545 4.749 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC)c(OCC)c1 408845717 RCOLJMDSXCIGTE-QFIPXVFZSA-N 433.504 4.616 30 40 IJEB C#CCOc1ccccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409293165 JKDNNUQCHWNLBN-UHFFFAOYSA-N 449.466 4.713 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(C)c1 409324286 SVVAMWDUPXWWTN-ZDUSSCGKSA-N 428.330 4.872 30 40 IJEB COc1c2c(cc3c1[C@@H](C(=O)Nc1ccccc1C)[N+](C)(Cc1ccccc1)CC3)OCO2 1777829 GKJIFNWAKLZNLW-CTLOQAHHSA-O 445.539 4.615 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N(CC)c2ccccc2)nc2sc(C)c(C)c2c1=O 3556751 BWKYCXODVWAKEH-INIZCTEOSA-N 427.595 4.795 30 40 IJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccc(C)cc1 9304993 WHXVHSRVMKCJEX-UHFFFAOYSA-N 437.594 4.816 30 40 IJEB Cc1c(OS(=O)(=O)c2ccccc2)ccc2c1O/C(=C/c1cn(C)c3ccccc13)C2=O 9423723 XPIIJDXFDHPRSK-OEAKJJBVSA-N 445.496 4.871 30 40 IJEB C[C@@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)NC1(C#N)CCCCC1 9491208 AKUSRTYTQWUYAZ-MRXNPFEDSA-N 437.594 4.819 30 40 IJEB FC(F)Oc1ccc(-c2nnc(S)n2/N=C/c2ccc(N3CCCCC3)cc2)cc1 9634515 FNAQJBYDTHGLRX-ZVHZXABRSA-N 429.496 4.708 30 40 IJEB C=CCn1c(S[C@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1ccc(OC)cc1 12695977 IDHATULPHONGIT-QFIPXVFZSA-N 448.592 4.986 30 40 IJEB COc1ccccc1[C@@H]1C(C(=O)c2ccc3ccccc3c2)=C(O)C(=O)N1c1cc(C)on1 13570869 CAJIWINKXROJJS-HSZRJFAPSA-N 440.455 4.928 30 40 IJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cccs1)c1c([nH]n(-c3ccccc3)c1=O)N2 18200002 KDNAWTGAAHCLQE-QKKBWIMNSA-N 429.501 4.778 30 40 IJEB CC(C)Oc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531384792 MPXIEKCATIDGJR-MFKUBSTISA-N 428.448 4.641 30 40 IJEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccccc2)C1=O 5091978 CQTZRWVVIICKOU-DZRHBTRISA-N 425.554 4.728 30 40 IJEB O=C1/C(=C/c2c(F)cccc2Cl)Oc2cc(OS(=O)(=O)c3ccccc3)ccc21 8992094 ORVGFXDUNFFMCT-NDENLUEZSA-N 430.840 4.863 30 40 IJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccc3)sc2c1 9068813 OPLDPZJJOJFXAC-IBGZPJMESA-N 432.457 4.681 30 40 IJEB COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)c1OC 9427118 TZNGWQAZKJEKHK-OAQYLSRUSA-N 448.548 4.610 30 40 IJEB C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]c2ccccc12)c1ccccc1 13550757 PVAXKQVWAZOWAF-DFNYEEGXSA-N 435.487 4.701 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccc(F)c2)C2=C(C[C@H](c3ccco3)CC2=O)N1 13567224 OFNCTGFGWDRLEC-XDHUDOTRSA-N 443.478 4.814 30 40 IJEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cc(F)cc(F)c1)n1nc(C(F)(F)F)nc1N2 13816197 HHXHOBRBANHULC-BUXKBTBVSA-N 446.379 4.991 30 40 IJEB Cc1ccc(C(=O)[C@@H](NC(=O)c2cccs2)Nc2sc3c(c2C#N)CCCC3)cc1 16736750 IGRVDKANUDEEFQ-NRFANRHFSA-N 435.574 4.919 30 40 IJEB CCOc1cc(OCC)c(OCC)cc1/C=N/NC(=S)NC12CC3CC(CC(C3)C1)C2 16922652 ACCIDVBDZDEIHF-MFKUBSTISA-N 445.629 4.650 30 40 IJEB CCCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N/c1ccc(OCC)cc1 97464936 MHSIXVGBAUAYQV-QIEPSYMVSA-N 440.521 4.563 30 40 IJEB C[C@@H](NC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12)[C@H]1[C@H]2C[C@H]3C[C@@H]2CC[C@@H]1C3 100745117 UCGGMGKWGSQOAU-ATLOTTGZSA-N 427.629 4.564 30 40 IJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccc(Oc2ccccc2)c1 102928598 KVEBKNMIVTVMLM-AYWGPLOBSA-N 429.472 4.547 30 40 IJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccn1-c1cccc([N+](=O)[O-])c1 409407337 TVCRQWRJVOGGMQ-UHFFFAOYSA-N 435.443 4.645 30 40 IJEB COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Cl)cc3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1 1026806 KZAFXHLVGZUMSI-RBZQAINGSA-N 427.928 4.747 30 40 IJEB Cc1cc(C)cc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nc3ccccc3c2=O)c1 2635896 ZUJQYPLLJZISPN-UHFFFAOYSA-N 440.528 4.605 30 40 IJEB COc1ccc(O)c(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 8873012 PSWXKDSWSQLGGJ-BUVRLJJBSA-N 427.468 4.519 30 40 IJEB COc1cc([C@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)ccc1O 9464459 BBBBPCXWSLZGFE-HGMWAIBESA-N 441.483 4.892 30 40 IJEB COc1cc(CCC(=O)N2CCCS/C2=N\c2ccccc2C)cc(OC)c1OC 13778441 BCVIVUGSIDSZBU-VHXPQNKSSA-N 428.554 4.607 30 40 IJEB CCc1ccc2nc(NCCCNC(=O)c3ccc(Br)cc3)c(C#N)cc2c1 35311747 VAERSIVQJMAWPX-UHFFFAOYSA-N 437.341 4.663 30 40 IJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 102713047 IONJKZFYHXXRPP-HOGKFDNTSA-N 432.476 4.707 30 40 IJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccccc1F 408930188 TWPRFFDXPKNTDC-JTNUTMTLSA-N 434.920 4.989 30 40 IJEB C=CCc1cc(/C=C2/SC(=O)N(CCOC)C2=O)cc(OC)c1OCc1ccccc1 409145524 IPSWFLCEXVSXKA-RCCKNPSSSA-N 439.533 4.685 30 40 IJEB CCOc1cc(/C=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)ccc1OCC(N)=O 409208614 CVXASPTYBIDPKL-WMMPRDMWSA-N 439.581 4.784 30 40 IJEB CCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)ccc1OCc1ccccc1 950983 UYBXXBPCHJPLAP-XMMPIXPASA-N 444.535 4.914 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@@H]2c1ccccc1 2401764 CMQUCFDLGPRXPF-HXUWFJFHSA-N 438.487 4.664 30 40 IJEB CN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1 9846303 IMVSNNDSELEXSA-UCXBAENPSA-N 441.862 4.949 30 40 IJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1 13143790 DGSPNPFDMSEQDG-AFUMVMLFSA-N 448.479 4.684 30 40 IJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccn1 19923300 IKKQXWCHOSJGBZ-XMMPIXPASA-N 449.595 4.952 30 40 IJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cc(F)ccc1C 33716942 WYIIRZYEFZYKEB-UHFFFAOYSA-N 446.935 4.875 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccccc2F)cc1 102594579 VCDMBBYQXKOFMV-AYWGPLOBSA-N 447.462 4.859 30 40 IJEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2)ccc1OC 408706313 ZVFHSQLUEYNKFO-UHFFFAOYSA-N 436.533 4.785 30 40 IJEB COc1cc(C)c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1C(C)C 409291167 OWUCBHFEZGEKRD-UHFFFAOYSA-N 428.330 4.790 30 40 IJEB O=C1C[C@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C/c2ccco2)C3=O)O1 1082732970 JVFWQAKHJQNXKZ-MBTVCVBTSA-N 425.396 4.591 30 40 IJEB Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cc2ccccc2o1 9306071 YJGRBKLXDRDCHQ-UHFFFAOYSA-N 449.561 4.771 30 40 IJEB CCOc1ccc([C@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1 19640099 IBGBIGHQDNOMQT-YJYMSZOUSA-N 444.413 4.704 30 40 IJEB O=C1/C(=C/Nc2cccc(Cl)c2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21 20575603 DRAZFIURQLFMFP-PDGQHHTCSA-N 430.938 4.888 30 40 IJEB COc1cc(-c2[nH]c(=S)[nH]c(=O)c2C#N)ccc1OCc1ccc(Cl)cc1Cl 59639178 KCJUJAOSDIKQSO-UHFFFAOYSA-N 434.304 4.866 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1 102930737 KFIAOMMIUNWASG-NXLSWJSLSA-N 442.515 4.801 30 40 IJEB CC[C@H](C)[C@@H]1C(=O)/C(=C(\O)[C@H]2[C@@H]([C@@]3(C)O[C@H]3C)C=C[C@H]3C[C@@H](C)C[C@@H](C)[C@H]32)C(=O)N1C 575190629 NPWKEUKXVOMELT-NCHGKJTQSA-N 429.601 4.532 30 40 IJEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCO[C@@H](c4ccccc4)C3)C2=O)cc1 1081074953 WMOXJCAFJCPDJA-AIAVXMCLSA-N 443.499 4.591 30 40 IJEB N#CC1(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)CCCCC1 3344116 ODXPOFFCCSDRMK-UHFFFAOYSA-N 435.528 4.508 30 40 IJEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)N(C)Cc2nc3ccccc3s2)n1 27869938 GSSWFAYDCRHYKT-UHFFFAOYSA-N 436.484 4.641 30 40 IJEB CCCCOc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)N(CC)CC)cc2)cc1 44843297 XQUROBLYTWERKU-WUKNDPDISA-N 430.570 4.705 30 40 IJEB COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)c1 169939249 CFXQIPFYENYIEL-OAQYLSRUSA-N 443.927 4.742 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)cc1 409151325 BCXXZWDEAKIRHX-WOJGMQOQSA-N 428.897 4.580 30 40 IJEB C=CCOc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 409281305 NMDNDCKESQULPV-UHFFFAOYSA-N 440.341 4.904 30 40 IJEB NC1=C(C(F)(F)F)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)O1 1073612 XSSRILYYGUCXKA-KDOFPFPSSA-N 430.382 4.842 30 40 IJEB COC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)sc(C)c1C 2098351 LBVBUPLEYCSEEE-UHFFFAOYSA-N 431.276 4.558 30 40 IJEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2sc(C)c(C)c2c1=O 3470700 JPTVFYSPVCWMQH-UHFFFAOYSA-N 449.395 4.998 30 40 IJEB C=CCn1c(SCC(=O)c2c(C)[nH]c3ccccc23)nnc1[C@H]1COc2ccccc2O1 8861279 JWEXTHSOTOEPJW-OAQYLSRUSA-N 446.532 4.741 30 40 IJEB CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(O)c([N+](=O)[O-])c2)=C(O)C1 8926583 ATBBPWPICQGUMN-UHFFFAOYSA-N 429.469 4.786 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccs2)cc1 9302108 FCHOMNSEIPEXEG-QGZVFWFLSA-N 426.519 4.613 30 40 IJEB CC(C)(C)C(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)[C@@H]2c3ccccc3C=CN21 12364934 MSPDTUAHYIXVPH-BDTNDASRSA-N 426.476 4.737 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C(C)C)cc2)cc1 12615778 RDHHXBZJKZMGEP-QHCPKHFHSA-N 437.536 4.824 30 40 IJEB CCOc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccccc2)C(=O)N1Cc1ccco1 12623783 ZXQMCOUEYUHWFX-MONKAWABSA-N 449.532 4.839 30 40 IJEB C/C(O)=N/S(=O)(=O)c1ccc(-c2ccc(/C=N/c3sc4c(c3C#N)CCC4)o2)cc1 59186053 DHQWLVWAEGZTKR-FSJBWODESA-N 439.518 4.784 30 40 IJEB Cc1ccc(NC2=C(Cl)C(=O)c3c(O)ccc(OC(=O)c4ccccc4)c3C2=O)cc1 100253176 YDILHKNVJCDGBM-UHFFFAOYSA-N 433.847 4.861 30 40 IJEB C=CCN(c1ccc(C(=O)N[C@H](C)c2cc(C(C)C)c(OC)cc2C)cc1)S(C)(=O)=O 260932744 MTVXABIVVVMZQC-GOSISDBHSA-N 444.597 4.570 30 40 IJEB O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1cccc(Cl)c1 408752540 JOBOVHKAFCNPOA-NTEUORMPSA-N 440.693 4.836 30 40 IJEB C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(OC)c1OCc1ccccc1F 408855858 FXTVYRQWXSXIBI-DMDNQVQLSA-N 426.513 4.674 30 40 IJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(OC)cc2OC)C1=O 409001296 HOIWYWCOMUEIQL-WQRHYEAKSA-N 445.924 4.901 30 40 IJEB COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OCc1ccccc1Cl 657799 KQHLPEUTWUEJFC-ZVHZXABRSA-N 444.940 4.548 30 40 IJEB C=CCn1c(C)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 1161080 JPFGXIDAYLZLHO-CPNJWEJPSA-N 433.895 4.764 30 40 IJEB C=C(C)Cn1c(SC/C=C(\C)Cl)nc2ccc(I)cc2c1=O 2227475 FKSGTMBPAWXUDH-IZZDOVSWSA-N 446.741 4.812 30 40 IJEB Cc1ccc(-n2c(N/N=C/c3ccc(N(C)C)cc3)nc3sc4c(c3c2=O)CCC4)cc1 8432335 IWYZOESNLGLSIM-CVKSISIWSA-N 443.576 4.756 30 40 IJEB CC(=O)c1ccc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)cc1 8685176 LGOSHSYKYAALMV-UHFFFAOYSA-N 430.485 4.708 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(F)cc2)cc1 8896066 YCCDVMDERNHIMB-OAQYLSRUSA-N 436.439 4.694 30 40 IJEB COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)c1 8917808 ZBOOEXKMAPREIV-XKZIYDEJSA-N 432.428 4.548 30 40 IJEB biogenic CCCCCCCOc1ccc(C(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 97953113 CQXPPWQHEFOTLV-QHCPKHFHSA-N 443.609 4.865 30 40 IJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 102867998 LRPZNFFPRPXURC-JBCNATCCSA-N 437.879 4.954 30 40 IJEB C=CCN(c1ccc(C(=O)Nc2cc(C)ccc2OC)cc1)S(=O)(=O)c1ccccc1 224372059 BEYDBGZFEZPJEV-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB C[C@@H]1CCCC[C@H]1N1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccccc1 408885018 WLQYEFKSWUUTAQ-OJHAUPQNSA-N 449.576 4.733 30 40 IJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OC(C)C 409304738 MDAKKOMRGPVRPV-UHFFFAOYSA-N 434.721 4.790 30 40 IJEB N#Cc1nc(COc2cccc(Cl)c2)oc1N1CCN(c2cccc(Cl)c2)CC1 646646 DWEKMHZDGJLVJW-UHFFFAOYSA-N 429.307 4.759 30 40 IJEB CCOc1ccc(C(=O)O)cc1C1C2=C(CC(C)(C)CC2=O)NC2=C1C(=O)CC(C)(C)C2 807455 LFVMQSJCGUEHIY-UHFFFAOYSA-N 437.536 4.757 30 40 IJEB COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccccc2)C3=O)cc(OC)c1OC 8917885 XBFXTMAQVANNJB-JAIQZWGSSA-N 432.428 4.548 30 40 IJEB biogenic N#Cc1cccc(CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)c1 9496273 AYDJLQMRTAQVRF-UHFFFAOYSA-N 426.501 4.886 30 40 IJEB COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2/C(C)=N/c2ccccc2)cc1 18250790 JKPCYXSSRQEXHL-PCLIKHOPSA-N 428.448 4.890 30 40 IJEB Cc1ccc([C@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)O)c2)cc1 20358444 NMIGIRWMBHLPAF-BKJJUGQFSA-N 439.467 4.876 30 40 IJEB CCCn1c(-c2ccc(Cl)cc2)nn(CN(CCC#N)Cc2cccnc2)c1=S 23408660 FWDWTPFVOVIHKH-UHFFFAOYSA-N 426.977 4.913 30 40 IJEB COC(=O)c1cccc(C#Cc2cccc(NCc3nc(-c4ccccc4OC)no3)c2)c1 32809733 CAYSQLJBFPBKCE-UHFFFAOYSA-N 439.471 4.544 30 40 IJEB COC(=O)c1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1 100758000 JRFQRNYRDJIERT-UHFFFAOYSA-N 426.509 4.959 30 40 IJEB C=CCSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)cc3Cl)CC2)s1 225176692 BEICNNFXYXFSJC-UHFFFAOYSA-N 443.425 4.974 30 40 IJEB C=CCN(c1ccc(C(=O)N[C@H](C)CCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 260565730 SRENMEGIGMZYPF-OAQYLSRUSA-N 448.588 4.819 30 40 IJEB Cc1ccc2c(c1)/C(=C1/S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C1=O)C(=O)N2 409119957 RIGSETAUQCPSKM-MUWFNEMMSA-N 439.540 4.990 30 40 IJEB N#Cc1ccc(Oc2ccc(-c3nc(CCCOCCc4ccccc4)no3)cc2)nc1 547142931 VPZNZOYJJPGFLW-UHFFFAOYSA-N 426.476 4.987 30 40 IJEB CCOc1ccccc1NC(=O)CSc1nc(-c2ccc(OC)c(OC)c2)ccc1C#N 662031 VZDCKWHZTUWQKI-UHFFFAOYSA-N 449.532 4.767 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2F)nc2sc3c(c2c1=O)CC[C@H](C)C3 1096614 CCSDTUPDIILIBZ-ZDUSSCGKSA-N 443.569 4.639 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)c2ccc3c(c2)CCN3C(C)=O)nnc1C1CCCCC1 8748951 IBSDFRJAVBFSFA-MRXNPFEDSA-N 438.597 4.784 30 40 IJEB Cc1csc(SCc2ccccc2C(=O)O[C@H](C)C(=O)NC2(C#N)CCCCC2)n1 8825886 WBHVAASPYFAZLN-MRXNPFEDSA-N 443.594 4.632 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1 8895269 HXBBMSKXFBOXRQ-HSZRJFAPSA-N 426.472 4.738 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1 9370644 XKGXIVRMHOCEOB-QHCPKHFHSA-N 429.472 4.795 30 40 IJEB COc1ccc(CN2C(=O)c3ccccc3[C@H](/C=N/OCc3ccc(Cl)cc3)C2=O)cc1 12952049 UJLXCCYALPRPQB-HEMYWOPUSA-N 448.906 4.817 30 40 IJEB Cc1[nH]c2ccccc2c1/C=N/N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 14407979 DXDUVWZCILCGFN-LBNSCNNUSA-N 431.495 4.702 30 40 IJEB N#Cc1c(O)nc(SCC(=O)Nc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1 15859809 LLJNPURKRDSUGG-UHFFFAOYSA-N 431.304 4.758 30 40 IJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)/C=C/c3ccccc3)[C@@H]2c2ccc(Cl)cc2)s1 16737074 QWEOCIHEKPOVNG-UBIUBJKMSA-N 437.908 4.682 30 40 IJEB N#Cc1nc(-c2cccc3ccccc23)oc1NC[C@@H](c1cccs1)N1CCOCC1 27794063 KBXQDLCEBDMEMC-NRFANRHFSA-N 430.533 4.913 30 40 IJEB C/N=C1/S/C(=C\c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)C(=O)N1C 59104318 VMBQRJGRCBVVHK-FLIKEUPFSA-N 432.332 4.976 30 40 IJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OCC 59135473 SDIMGMLFHNDVTI-MHWRWJLKSA-N 444.846 4.949 30 40 IJEB COc1cc(/C=C2\SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1OCC#N 106718767 BPAJEMMNNAWAFE-HMAPJEAMSA-N 430.485 4.987 30 40 IJEB C=CCN(Cc1ccc(C(=O)NCc2cccc(C)c2)cc1)S(=O)(=O)c1ccc(C)cc1 224479952 FYHUUBWSQASGRD-UHFFFAOYSA-N 448.588 4.610 30 40 IJEB N#CCOc1ccc(-c2nc(O)c3c4c(sc3n2)CCCCC4)cc1Br 409004923 YJUZNQYGMVRGOH-UHFFFAOYSA-N 430.327 4.998 30 40 IJEB COc1cc(/C=C2\SC(=S)N(c3ccc(F)c(Cl)c3)C2=O)ccc1OCC#N 409183517 UVOPRTLCGNPRCQ-MFOYZWKCSA-N 434.901 4.796 30 40 IJEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1cccc(O)c1 409309647 KKUZZKXFCQCPTI-UHFFFAOYSA-N 426.314 4.795 30 40 IJEB COc1ccccc1/N=C1\Sc2nc3cc4c(cc3cc2CN1C[C@@H]1CCCO1)OCO4 1358838 RHIQQMFTEZXEHX-ZRZCPFIBSA-N 449.532 4.747 30 40 IJEB CC1(C)CC(=O)c2cc(C#N)c(SCC(=O)Nc3ccc(Br)cc3)nc2C1 1831722 OIUZNPMADFRHEL-UHFFFAOYSA-N 444.354 4.602 30 40 IJEB C=CCOc1c(Br)cc(/C=C2/N=C(c3ccc(F)cc3)OC2=O)cc1OC 2081724 YAVOWLNTQYCDFK-MHWRWJLKSA-N 432.245 4.506 30 40 IJEB C=CCn1c(SCC(=O)N2CCC(C)CC2)nc2sc(-c3ccccc3)cc2c1=O 10813062 GNQMONZAAZNRJI-UHFFFAOYSA-N 439.606 4.662 30 40 IJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)c2C#N)C1 14271522 AAPMARAHUMWIBV-CYBMUJFWSA-N 442.566 4.806 30 40 IJEB COc1ccc(CN/N=C/c2cc(C)n(-c3cc(Cl)ccc3OC)c2C)cc1OC 20196239 ZRBQUKXPEVJBQZ-VULFUBBASA-N 427.932 4.897 30 40 IJEB Cc1ccc(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)c([N+](=O)[O-])c1 59433784 VVJFCUHJCDPVJT-BHGWPJFGSA-N 434.477 4.696 30 40 IJEB COc1cc(/C=C2\S/C(=N\c3cc(C)ccc3C)NC2=O)cc(Br)c1O 59459436 KDQPDKKYFSAJJZ-SXGWCWSVSA-N 433.327 4.672 30 40 IJEB C[C@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@H](C#N)C(=O)N[C@H](C)c2ccccc2)C1 102703729 QUJKLQMUQPLXGG-HDAAZOAOSA-N 427.552 4.597 30 40 IJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3cccc4ccccc34)cc1)[C@H]1C=C[C@H]2CC1 408723053 MHELRVAYNQWMNR-OBRBNDHDSA-N 436.511 4.950 30 40 IJEB COc1cc([C@H]2CC(=O)N(N(C)C)C3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccccc1 1427538 KMPINJKHPMTKGB-HXUWFJFHSA-N 448.563 4.710 30 40 IJEB C=CCn1/c(=N/C(=O)c2ccc(N(CC)CC)cc2)sc2cc(C(=O)OCC)ccc21 100874168 GERPJZIZZYNWHB-IZHYLOQSSA-N 437.565 4.653 30 40 IJEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)o1 205698780 IIXUZSGXWNPWSL-RGVLZGJSSA-N 431.429 4.963 30 40 IJEB CC(=O)Oc1ccc(-n2c(C)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c2C)cc1 409030252 DYYKCWRMONLYDH-WMDMUMDLSA-N 439.331 4.733 30 40 IJEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OC)c(Cl)c3)C(=O)N2C)cc1 2240476 NUMDIEVYSRLMBR-LMCHCYRTSA-N 430.913 4.759 30 40 IJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccccc3C)ccc2C1=O 8917759 MSJUVXQUAYCWCX-MSXFZWOLSA-N 446.455 4.856 30 40 IJEB biogenic COc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 8980459 XNBTYCDVHUKWRI-IBGZPJMESA-N 438.480 4.691 30 40 IJEB C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1sccc1C#N 9256741 LEYRGHDWZOYXKM-AWEZNQCLSA-N 435.534 4.639 30 40 IJEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)o1 9487348 CQRXYYUIMYNRJC-MZNJEOGPSA-N 443.499 4.732 30 40 IJEB CCCOc1ccccc1/C=N/N=C1/NC(=O)[C@@H](Cc2c(Cl)cccc2Cl)S1 12194701 FXSPEMWLJSPJPI-BYWZACNXSA-N 436.364 4.946 30 40 IJEB CCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 12464233 SJTBBFFXPNZHJD-LAJDHHRJSA-N 439.434 4.825 30 40 IJEB FC(F)(F)C(F)(F)C(F)(F)O[C@](F)(/C=C\I)C(F)(F)F 100034262 PXYZPNZRASQXPV-PWFNBVKNSA-N 437.974 4.970 30 40 IJEB COc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)ccc1O 100297663 LHWQRKLSVSLESV-CVJKAFSHSA-N 441.483 4.892 30 40 IJEB COc1cc2c(cc1/C=C1/S/C(=N\c3ccccc3)N(Cc3ccco3)C1=O)OCO2 100314562 DDHJLFHPQQLAAL-MIFQQCSCSA-N 434.473 4.821 30 40 IJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 100648392 RDXVWBMNPAXHBN-KBMIEXCESA-N 439.515 4.983 30 40 IJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1 102369242 FALLUFXCCVFCIL-JBCNATCCSA-N 434.517 4.552 30 40 IJEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccco2)C(=O)C(=O)N1c1nc2ccc(C)cc2s1 102537102 GVHDDYWVXCYEEQ-YDJIHCHBSA-N 446.484 4.833 30 40 IJEB COC(=O)c1cccc(Cn2cc(/C=N\NC(=S)Nc3ccccc3)c3ccccc32)c1 408545297 XMUKIPWQZUHBOF-YSMPRRRNSA-N 442.544 4.797 30 40 IJEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1Cl 408571548 OXODFJNLODSVID-LJQANCHMSA-N 430.917 4.904 30 40 IJEB CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(C(F)(F)F)nc2ncnn12 1186413685 KVLXCDPRWVUEKV-UHFFFAOYSA-N 443.273 4.817 30 40 IJEB Cc1ccc(C(=O)C2=C(N3CCOCC3)C(=O)N(c3ccccc3)[C@@H]2c2ccccc2)cc1 1100463 BOLZHKXHNHTRLF-RUZDIDTESA-N 438.527 4.552 30 40 IJEB C=C(C)CSc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4 1299102 MLTIIJDDGPNPLU-UHFFFAOYSA-N 436.606 4.895 30 40 IJEB Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC(C)CC2)c1 2226250 FJKPHVVHBCECAQ-JOCHJYFZSA-N 434.565 4.522 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])nnc1-c1ccc(F)cc1 9442573 BDSPXKPBYZVCLA-UHFFFAOYSA-N 447.879 4.563 30 40 IJEB C[C@H](Sc1nnc(Cc2ccccc2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9910355 XKNPQPGWUAUNSK-AWEZNQCLSA-N 438.578 4.982 30 40 IJEB CCOc1cc(/C=C/C(=O)c2nc3ccccc3s2)cc(Cl)c1OCC(=O)N(C)C 12791737 ZVGVPUVJIPVOLN-MDZDMXLPSA-N 444.940 4.712 30 40 IJEB O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)c1c(nc(SCc3ccccc3)[nH]c1=O)N2 17189574 YOXHJTJIPFFHHS-LJQANCHMSA-N 433.508 4.766 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2ccccn2)C1 19015784 BJXAGCFBYMTOQB-NDEPHWFRSA-N 439.559 4.516 30 40 IJEB COc1ccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccccc32)cc1OC 32984151 WZBJGCRAXAKFLN-UHFFFAOYSA-N 435.501 4.662 30 40 IJEB CCCOC(=O)c1cc(/N=C/c2cc(Cl)cc(Cl)c2O)ccc1N1CCOCC1 98087270 LJMWPDKKADKDDX-ZMOGYAJESA-N 437.323 4.853 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102540345 YYBVXZPROMUFEI-LIBXPZIFSA-N 449.547 4.593 30 40 IJEB COC(=O)COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 820770 ZNRZUQDYXSRVJN-UHFFFAOYSA-N 438.520 4.639 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2scc(-c3ccco3)c2c1=O 1465331 KDHLHULMSVQIAC-UHFFFAOYSA-N 437.546 4.943 30 40 IJEB O=C(NCc1ccc(F)cc1)NC(Oc1ccc(F)cc1)(C(F)(F)F)C(F)(F)F 2280022 LLQFRWJOTVFYSX-UHFFFAOYSA-N 428.279 4.664 30 40 IJEB CN(C)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(C(C)(C)C)cc1 8894767 YISNYMCMCVRRRH-AYWGPLOBSA-N 446.547 4.714 30 40 IJEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@H]1c1ccccc1C 9427256 SCBKXLKMKSRLCW-NRFANRHFSA-N 432.549 4.897 30 40 IJEB C=C(Cl)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1[C@@H](C)CC 11416494 PRKRSISJDCLAEW-HNNXBMFYSA-N 443.038 4.791 30 40 IJEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1CCC(c2ccccc2)CC1 12652247 IZUOORUNVGIWCA-UHFFFAOYSA-N 444.557 4.751 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1C 13570705 RHIBHUOYLUPQGC-HXUWFJFHSA-N 438.867 4.736 30 40 IJEB CCCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccccc2)s1 102588443 VTHDQQFUDHAIOZ-DPEHCCBOSA-N 443.575 4.728 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)c(OC)c1 102600991 DHUIWXSOQHLXHC-AYWGPLOBSA-N 429.472 4.639 30 40 IJEB C=CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1 224376702 CYINXCDHFHPDCX-SFHVURJKSA-N 438.524 4.698 30 40 IJEB COCCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2C)SC1=Nc1ccccc1 408548979 OQHWBDUSJADPGS-IRZHRRCCSA-N 426.538 4.653 30 40 IJEB O=C1NC(=Nc2cccc(Br)c2)S/C1=C\c1cc([N+](=O)[O-])ccc1Cl 408744423 ZQGPQALOOGCXLG-AUWJEWJLSA-N 438.690 4.902 30 40 IJEB CCOC(=O)COc1c(Cl)cc(C=C2C(=O)c3ccccc3C2=O)cc1Br 408914597 RACCNXPKKMKSLB-UHFFFAOYSA-N 449.684 4.507 30 40 IJEB N#Cc1ccc(CSc2nnc(NC(=O)Cc3ccc(Br)cc3)s2)cc1 3341140 MPOCQGSKNOVJRF-UHFFFAOYSA-N 445.367 4.646 30 40 IJEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2cc(-c3ccc(C)o3)nc3ccccc23)n1 9244955 IBXFJUJLHBLQED-KRWDZBQOSA-N 431.473 4.601 30 40 IJEB CC(C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(Br)cc1 9494362 QIAOOGSJVIGZEX-OAHLLOKOSA-N 446.370 4.597 30 40 IJEB COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4cc(Cl)ccc4C)C3=O)n2)cc1 12462349 MMLIWTBSECJQIQ-PLRJNAJWSA-N 439.928 4.971 30 40 IJEB C=CCN1C(=O)[C@H](CC(=O)c2ccc3c(c2)CCCC3)S/C1=N/N=C/c1ccccc1 13150185 IHRJXNUVDZFSBF-OEINESIQSA-N 431.561 4.658 30 40 IJEB N#Cc1ccc(CN(Cc2cccc(F)c2)C(=O)c2cccc(CN3CCCC3=O)c2)cc1 59326893 DDKLCINWUMHSDX-UHFFFAOYSA-N 441.506 4.662 30 40 IJEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 101503822 SBHDJGXRNFMJOT-HOGKFDNTSA-N 446.890 4.925 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccc(OC)cc2)cc1 102611034 IKUXGISHKUBTGF-HOGKFDNTSA-N 449.890 4.984 30 40 IJEB COc1cc(Cl)c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OC 409276496 RWXHEADHWCIYIJ-UHFFFAOYSA-N 425.916 4.997 30 40 IJEB C=CCc1cc(/C=C2\SC(=S)N(c3ccccc3OC)C2=O)cc(OC)c1OC 409342149 AFUUKCGYHFIETJ-UYRXBGFRSA-N 427.547 4.847 30 40 IJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)c1ccc(OC)cc1 2433923 LSDGLWSECYLRLO-UHFFFAOYSA-N 429.929 4.680 30 40 IJEB COc1ccc(OC)c([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)c1 6924647 UHYVJXSFCNTXSO-QFIPXVFZSA-N 448.548 4.610 30 40 IJEB Cc1ccc(-c2csc3ncn(CC(=O)Nc4ccc(C#N)c(Cl)c4)c(=O)c23)s1 9465894 LOWOMLHKVCWFAZ-UHFFFAOYSA-N 440.937 4.659 30 40 IJEB CSc1ccc(/C=C/C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 9664405 WFDYHHJOUHCPNL-FMIVXFBMSA-N 426.563 4.806 30 40 IJEB COc1cc(OC)c([C@@H]2CC(=O)N(c3cccc(Cl)c3)C3=C2C(=O)CCC3)cc1OC 13567855 XPRUGQROAIKWIL-KRWDZBQOSA-N 441.911 4.893 30 40 IJEB N#C[C@@](c1cccc(C(F)(F)F)c1)(c1ncc(C(F)(F)F)cc1Cl)N1CCOCC1 20365903 JZERLPZFFVFARZ-QGZVFWFLSA-N 449.782 4.872 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1 102799684 UWHFKUQQWALXBX-GHNGSUTGSA-N 440.908 4.822 30 40 IJEB C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C 107955753 SDDLXZBZBPJKAB-QFIPXVFZSA-N 448.592 4.875 30 40 IJEB Cc1cccc(NC(=O)COc2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2)c1 408531760 QQQXMLVZKKMFRY-JCMHNJIXSA-N 443.528 4.904 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2cccc(C)c2C)SC1=S 408572359 GKOBYBZVWAQFIB-MOSHPQCFSA-N 438.574 4.708 30 40 IJEB CCCOc1c(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cccc1OC 409059717 NPWDDKKUVKDLBW-OOOVJVDHSA-N 440.521 4.806 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)cc1C 1531283336 YDAHUKUIOMZPOP-ZXCVBSDHSA-N 428.330 4.872 30 40 IJEB C=CCn1c(NC(=O)c2ccccc2Br)c(C(=O)OCC)sc1=S 3193277 HPZPDMDYRTWMHH-UHFFFAOYSA-N 427.345 4.657 30 40 IJEB O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccc2c(c1)OCO2)c1ccccc1 8901758 HGWBNRVJJKNSKT-OAQYLSRUSA-N 433.847 4.852 30 40 IJEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C(C)C)cc2)s1 8970011 ICMMANIUIGWKLJ-MRXNPFEDSA-N 441.534 4.759 30 40 IJEB O=C(/N=C1/N=C2C=CC(I)=CN2Cc2ccccc21)C1CCCCC1 102661536 SSLDLPKUMWLUOM-FCDQGJHFSA-N 445.304 4.600 30 40 IJEB O=C(C[C@@H]1S/C(=N\c2ccc(Cl)cc2)NC1=O)Nc1ccc(Cl)cc1Cl 996839 ABVPKQGXPQPAHZ-AWEZNQCLSA-N 428.728 4.895 30 40 IJEB C=CCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CC)CC)cc1 2400597 VCPIGDWDLWEIPZ-XMMPIXPASA-N 446.547 4.635 30 40 IJEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc(NC(C)=O)cc3)c(C)c12 8876906 DKJAMDDCUIYTQU-UHFFFAOYSA-N 434.492 4.504 30 40 IJEB biogenic Cc1csc([C@@H](C#N)C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)n1 9244958 SSUVTBSYVRVQAI-AWEZNQCLSA-N 430.938 4.770 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2ccc3c(c2)OCCO3)n(Cc2ccccc2)c1C 9587000 RNTCDKHMNCKNMJ-UHFFFAOYSA-N 433.533 4.527 30 40 IJEB C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1cccc(OC)c1)CCN(CC)C3 12878808 BEODKTJMSUKQNT-UHFFFAOYSA-N 427.595 4.502 30 40 IJEB COc1cc(/C=C/C(=O)N2CCC(c3nc4ccccc4s3)CC2)ccc1OCC#N 15620270 LFTQQJMOVIFGFM-VQHVLOKHSA-N 433.533 4.627 30 40 IJEB N#Cc1ccc(NC(=O)COC(=O)c2ccccc2SCc2ccco2)cc1Cl 21839656 AOZOPLYRNFCGJI-UHFFFAOYSA-N 426.881 4.892 30 40 IJEB O=c1c2ccccc2ncn1/N=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 32124641 RHVSGXQIDQRMJT-WYMPLXKRSA-N 436.880 4.992 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 102863077 UQLQICAJUHQNDN-AYWGPLOBSA-N 442.471 4.568 30 40 IJEB 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(-c2ccc(Cl)cc2Cl)o1 222325742 KAVJCDIIBKZEAM-RDTREAEKSA-N 427.287 4.640 30 40 IJEB C#CCOc1ccc(/C=C2/SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc1OC 408962881 KXAFTHUMRLFBSB-GZTJUZNOSA-N 433.316 4.906 30 40 IJEB O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c1)c1ccco1 802237 KIIVOKBHPXWYFC-KEBDBYFISA-N 430.214 4.659 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9176064 FAARKKYYBRXDSR-IBGZPJMESA-N 438.480 4.691 30 40 IJEB CCOc1cc(/C=N/NCc2c(Cl)cccc2Cl)cc(Cl)c1OCC(=O)OC 9197512 IERZXILEJRNYKB-NUGSKGIGSA-N 445.730 4.721 30 40 IJEB COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccc3)[nH]c(=O)c21 9283114 NJEOOIHFPZBLPL-FQEVSTJZSA-N 445.544 4.635 30 40 IJEB CCn1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccc([N+](=O)[O-])cc3Cl)c2)n1 13960135 KHISWXOFIXUVGH-QPJJXVBHSA-N 441.871 4.948 30 40 IJEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccc(Cl)c1)n1nc(C(F)(F)F)nc1N2 17099208 VLEIFQAVCMRHKY-PIGZYNQJSA-N 434.805 4.959 30 40 IJEB CCCNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1cccs1 21722597 TZHQBSXTFPRWKK-DEOSSOPVSA-N 437.565 4.561 30 40 IJEB CCCCOC(=O)c1ccc(/N=C/c2cc(Br)c(N3CCOCC3)o2)cc1 59248489 JYSHAHPHVSMTDC-HYARGMPZSA-N 435.318 4.586 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C(/N=N/c2ccccc2)c2nc3ccccc3[nH]2)c([N+](=O)[O-])c1 104229492 TUAPOQRHXNALEU-DPWPWZFLSA-N 430.384 4.937 30 40 IJEB C=CCN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225083869 HVBSKHVCRJEFPX-UHFFFAOYSA-N 434.823 4.957 30 40 IJEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1ccc(OC)cc1 408560999 UBDKRZFCLWKCRX-UHFFFAOYSA-N 444.560 4.948 30 40 IJEB C#CCOc1ccccc1/C=C(\Sc1nnc(-c2ccc(Cl)cc2)n1CC)C(=O)O 408632855 KSNFXAYQSVPUHU-RGEXLXHISA-N 439.924 4.848 30 40 IJEB CCOc1cc(NC(=O)c2cccc(C#N)c2)c(OCC)cc1NC(=O)c1ccccc1 2640668 MZPWKPPAGFBFRK-UHFFFAOYSA-N 429.476 4.860 30 40 IJEB Clc1ccccc1/C=N\N=c1\[nH][nH]/c(=N/N=C\c2ccccc2Cl)c2ccccc12 4946365 LPOIDRKFQZSROR-WFBNZKAHSA-N 435.318 4.672 30 40 IJEB CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(CC)cc2)s1 9089278 ZSXGQBYAGIQFBA-INIZCTEOSA-N 441.534 4.588 30 40 IJEB COC(=O)c1c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)sc2c1CCCC2 9934830 GEQNKUAMZCQIRM-UFWORHAWSA-N 439.287 4.540 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@@H]12 61992828 YNCPTBSBAATVIL-MXCHMSEPSA-N 429.004 4.776 30 40 IJEB biogenic COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102797333 NPOASZLNGVPQFF-YDJIHCHBSA-N 449.532 4.605 30 40 IJEB Ic1ccccc1/C=N\c1ccccc1I 408553154 YATZPYFOXAMWNV-SXGWCWSVSA-N 433.030 4.646 30 40 IJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(O)c(OC)c3)S2)cc1 408754459 NNJQXSCIKMBRLS-YBEGLDIGSA-N 433.327 4.617 30 40 IJEB CC/N=C1/S/C(=C/c2cc(C)n(-c3cc(C(=O)OC)ccc3C)c2C)C(=O)N1CC 408929129 HJZHVLFZVVTNMI-QVAAVVQOSA-N 425.554 4.501 30 40 IJEB COc1cc(N2CCCCC2)ccc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O 409175033 YGIVQWPADQYHIE-LPYMAVHISA-N 433.533 4.794 30 40 IJEB COc1ccc2nc(SCC(=O)Nc3nc(-c4ccccc4)cs3)c(C#N)cc2c1 1331052 SIJAJGOOPQZBSN-UHFFFAOYSA-N 432.530 4.969 30 40 IJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@H]1c1ccc(O)cc1 2788569 CRKKVKADHCANPD-BVZFJXPGSA-N 447.531 4.716 30 40 IJEB CCOc1cc([C@H]2C3=C(C[C@@H](c4ccc(C(C)C)cc4)CC3=O)Nc3ncnn32)ccc1O 6600480 CYXWTFDFEVFQNW-CLOONOSVSA-N 444.535 4.922 30 40 IJEB CCCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)cc1 9437053 HZWVPTXFVYUZDF-NRFANRHFSA-N 436.464 4.928 30 40 IJEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccncc5)nc4c32)cc1 13572077 JPMUHLSNDKRUAR-HXUWFJFHSA-N 437.503 4.662 30 40 IJEB Clc1ccc2nc(N=C3NCN(Cc4ccccc4)CN3)nc(-c3ccccc3)c2c1 19320702 RNADKOIJEAFXDX-UHFFFAOYSA-N 428.927 4.548 30 40 IJEB COc1cccc(/C=C2\Oc3c(ccc(O)c3CN(C)Cc3ccccc3)C2=O)c1OC 20611565 VKKHKURFQLFSJF-UCQKPKSFSA-N 431.488 4.658 30 40 IJEB biogenic CCC(CC)CN(CCC#N)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1 78757382 CNCBSMOURPJQAV-UHFFFAOYSA-N 447.988 4.933 30 40 IJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102536347 RMMWGMZWMUHDJD-AYWGPLOBSA-N 446.478 4.631 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(C(=O)[C@H]2C[C@@H]2C)CC1 257336542 YOXDKGJAJWILBF-OFVILXPXSA-N 430.592 4.772 30 40 IJEB O=C(Oc1cccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1)c1ccc(Cl)cc1 408895619 NRHYPGIRBUVVAE-WSDLNYQXSA-N 440.799 4.822 30 40 IJEB O=[N+]([O-])c1ccc(COc2cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c2)cc1 409035306 JNPJQLJMMUEODC-YCPBAFNGSA-N 439.287 4.888 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(Br)c(Sc3ccc(Cl)cc3)o2)C1=O 409123736 DLTLBCPIFDWOTE-NTEUORMPSA-N 439.718 4.925 30 40 IJEB C=CCOc1ccc(/C=C2\SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC 409346419 KMINJKVFFQXVDE-WQRHYEAKSA-N 428.491 4.574 30 40 IJEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(F)cc1 409358869 HHYCCFZEKABQTJ-UHFFFAOYSA-N 428.558 4.767 30 40 IJEB C=CCn1c(SCC(=O)N(Cc2ccco2)C2=CCCCC2)nnc1-c1cccnc1 9516733 KSHAFZCZRDSVEO-UHFFFAOYSA-N 435.553 4.698 30 40 IJEB Cc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C2=O)cc1 9892607 AVGIRNATYURMHJ-MTJSOVHGSA-N 443.484 4.802 30 40 IJEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCCc2cccs2)cc1 32829066 YBDIQGGNWOGLJI-NRFANRHFSA-N 448.573 4.693 30 40 IJEB CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+](C)(C)CC(=O)O[C@@H]1C[C@H]3CC[C@]1(C)C3(C)C)C2 103615275 BCSKVRAVCGLWAX-SDOZDPHUSA-N 434.641 4.579 30 40 IJEB C=CCOc1ccc(Br)cc1C(=S)N1CCN(Cc2ccccc2)CC1 108273575 AUUAHXLNTJWEMQ-UHFFFAOYSA-N 431.399 4.507 30 40 IJEB Cc1nnc(S)n1/N=C/c1cn(Cc2ccc(Br)cc2)c2ccccc12 408865532 CTLQIWNPSFRKBJ-UFFVCSGVSA-N 426.343 4.523 30 40 IJEB COc1ccc(C(=O)Oc2ccccc2/C=C2\SC(=Nc3ccccc3)NC2=O)cc1 408878374 AYUHEHOYZYACHH-QNGOZBTKSA-N 430.485 4.806 30 40 IJEB COC(=O)c1ccc(Cn2cc(/C=N\Nc3ccc(C(F)(F)F)cn3)c3ccccc32)o1 409394381 ZRODTPYCHMEMKQ-NCAUGAEKSA-N 442.397 4.929 30 40 IJEB CC(C)C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O 2301738 VLDWNBFZFIMHAA-LJQANCHMSA-N 435.549 4.538 30 40 IJEB CC(=O)C1=C(C)/C(=N/Nc2cccc(C(=O)OCc3c(F)cccc3Cl)c2)N=C1C 13016811 GNUBCBIDIXDLNR-MEFGMAGPSA-N 427.863 4.942 30 40 IJEB CCc1cccc2c(C(=O)[C@H](Sc3nc(=O)[nH]c(C)c3C#N)c3ccccc3)c[nH]c12 14232944 SJXCRGIESDKICT-JOCHJYFZSA-N 428.517 4.710 30 40 IJEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OCC)c(OCC)c1 20672263 UVJJXUOUMGDDJC-QHCPKHFHSA-N 433.508 4.852 30 40 IJEB O=C1/C(=N\c2cccc(Cl)c2)c2ccccc2N1CN1CCN(c2ccc(F)cc2)CC1 28630299 IRNPZQVGBJPISR-COOPMVRXSA-N 448.929 4.726 30 40 IJEB N#Cc1ccccc1Sc1ccccc1C(=O)Nc1cccc(-c2nnnn2C2CC2)c1 40025660 MJHNNTGNIFFNGO-UHFFFAOYSA-N 438.516 4.950 30 40 IJEB CN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N/c1ccc(C(=O)O)cc1 100215241 DQRXPUILNMMPHE-OBVMKBCJSA-N 448.456 4.577 30 40 IJEB CC/N=C1/S/C(=C/c2cc(Br)c(OCC)c(OCC)c2)C(=O)N1CC 408932630 YKGKHOTVKZUTLH-AXMBFVIUSA-N 427.364 4.559 30 40 IJEB COc1ccccc1NC(=O)c1c(/N=C/c2cc(Cl)cc(Cl)c2OC)cnn1C 1498318 KCGLQAFDUVIOAH-AUEPDCJTSA-N 433.295 4.747 30 40 IJEB Cc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)c(C)n1-c1ccc([N+](=O)[O-])cc1 2312513 VUJMQSNYLBWPNK-BRJLIKDPSA-N 447.520 4.535 30 40 IJEB COc1cc(/C=N/n2c(-c3ccccc3C)n[nH]c2=S)ccc1OC(=O)c1ccco1 9283990 ZHUJAQPJQKKLEQ-YDZHTSKRSA-N 434.477 4.619 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9339587 ZFDZMNIIDKXQCV-HXUWFJFHSA-N 446.484 4.989 30 40 IJEB COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Cl)cc3)[C@H](C(C)=O)[C@@](C)(O)C2)cc1 13424173 KZAFXHLVGZUMSI-HJOGWXRNSA-N 427.928 4.747 30 40 IJEB CCOc1cc(/C=N\N=C2/NC(=O)CS2)ccc1OCc1ccc(Cl)cc1Cl 15938393 BHPUBBLEANWHIO-AFPJDJCSSA-N 438.336 4.524 30 40 IJEB Cc1nc(C)c(C#N)c(SCC(=O)N(C)Cc2ccc(-c3ccc(Cl)cc3)o2)n1 25961572 JBHMSLAFBDSVDP-UHFFFAOYSA-N 426.929 4.629 30 40 IJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1cc(F)ccc1C 33412085 NKSMILFUHGVABK-UHFFFAOYSA-N 440.544 4.838 30 40 IJEB COc1cc(Br)cc(/C=N/c2ccc(I)cc2)c1O 100399191 ILZSAILPGOHUPX-CAOOACKPSA-N 432.055 4.519 30 40 IJEB COc1ccc(/C=C2\SC(=Nc3ccccc3)NC2=O)cc1OC(=O)c1ccccc1 408879892 FYBSPVCMUDPZJF-QNGOZBTKSA-N 430.485 4.806 30 40 IJEB CCOc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)c1OC 409030560 DWRGWSBVNOQMBG-GEVRCRHISA-N 441.141 4.570 30 40 IJEB O=C(Oc1ccccc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O)c1ccco1 409126661 MEUGLFJWAHKVEE-UHFFFAOYSA-N 435.439 4.758 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nc2ccccc2c1=O 2624197 SEKOPVLPLJFNTQ-UHFFFAOYSA-N 441.556 4.904 30 40 IJEB CCOC(=O)c1ccc(NC(=O)c2ccc(/N=C/c3ccc(OC)c(OC)c3)cc2)cc1 3158192 BJPJACYXKIXBBZ-WGOQTCKBSA-N 432.476 4.883 30 40 IJEB C=CCN1C(=O)[C@@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2cc(Br)ccc21 4171934 GKRQJVDNYQUVJA-HSZRJFAPSA-N 442.353 4.740 30 40 IJEB O=C1N/C(=N\N=C\c2ccc3ncccc3c2)S[C@H]1Cc1ccc(SC(F)F)cc1 9090367 NBFZUUASNXTXDF-SAMQYFKISA-N 442.516 4.714 30 40 IJEB aggregator C#CCN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2)C1=O 9311709 OZCLWAMFWADOPP-PDGQHHTCSA-N 428.307 4.698 30 40 IJEB Oc1ccc(Br)cc1/C=N/N1CCN(C2c3ccccc3-c3ccccc32)CC1 19682324 SEDLFKFFXOJHFA-WGOQTCKBSA-N 448.364 4.876 30 40 IJEB CCCSc1ncc(Br)c(C(=O)Nc2sc3c(c2C#N)CCCC3)n1 27795433 BYRTTZWCKXQWMA-UHFFFAOYSA-N 437.388 4.805 30 40 IJEB Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12 8952608 FLCVPFHJPVPDPQ-GSFHLIAASA-N 448.607 4.970 30 40 IJEB biogenic COc1ccc(C(=O)/C(=C(/S)Nc2ccc(OC(F)F)cc2)[n+]2ccccc2)cc1 9403313 HAFNBUFOOFGAGR-UHFFFAOYSA-O 429.468 4.635 30 40 IJEB CCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(Cl)cc3)S2)cc1 13424217 XHBYLXPQWNYACI-GOTYSUTNSA-N 431.945 4.719 30 40 IJEB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1Cl 17098717 UENSSEDMXOELKI-LLVKDONJSA-N 433.986 4.923 30 40 IJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccnc1)c1c([nH]n(-c3ccccc3)c1=O)N2 18196875 XMWGMWBAHLJWKB-KKSFZXQISA-N 440.528 4.580 30 40 IJEB COc1ccc(/C=N/N=C2\S[C@@H](C)C(=O)N2Cc2cccc3ccccc23)c(OC)c1 33400704 OETNOTIVCRANGB-LSGVAYCLSA-N 433.533 4.711 30 40 IJEB CC1=CC(=O)[C@@H](C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)C(=O)O1 102500525 YYHYZBVZMKVALE-UWHSVAFCSA-N 438.439 4.514 30 40 IJEB COC1=C/C(=C\C=C2\C=C(/C=C/c3ccc(O)c(OC)c3)N(c3ccccc3)N2)C=CC1=O 201587997 CYECQYVOEUTJFT-MZERVTPESA-N 440.499 4.802 30 40 IJEB CCOc1cc(/C=C2\C=C(c3ccc(Br)cc3)OC2=O)ccc1OCC#N 408741283 IBCHWEMLKGTZCX-LFIBNONCSA-N 426.266 4.731 30 40 IJEB CC(C)OC(=O)COc1ccc(/C=C2\SC(=Nc3cccc(Cl)c3)NC2=O)cc1 409187313 OTMKMJVZRXKAGU-ZDLGFXPLSA-N 430.913 4.562 30 40 IJEB CC[C@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O 2207256 KPZOAJUWXMGKFU-RCRZSSQQSA-N 446.370 4.702 30 40 IJEB C=CCn1c(SCc2ccc(C)cc2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O 3052142 DEWWSQUKJOOLFD-UHFFFAOYSA-N 445.544 4.706 30 40 IJEB O=C(ONC(=O)c1sc2cc(F)ccc2c1Cl)c1ccccc1Br 3229611 FMZIPJBSXJADIH-UHFFFAOYSA-N 428.666 4.958 30 40 IJEB N#Cc1ccc(COC(=O)Cc2cn(-c3ccccc3)nc2-c2ccc([N+](=O)[O-])cc2)cc1 9165217 CDCCLEJKYACNQV-UHFFFAOYSA-N 438.443 4.605 30 40 IJEB CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)/C1=N/Nc1cccc([N+](=O)[O-])c1 100149596 QGJAGPRCAYNSSA-HAVVHWLPSA-N 440.872 4.562 30 40 IJEB CCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1C 408707401 AGXQUABWMYDYDL-UHFFFAOYSA-N 437.584 4.730 30 40 IJEB C=CCOc1cc(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC 408931082 GXYSRZJYTRKURV-LFVJCYFKSA-N 445.357 5.000 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc1OC 408972063 RKVLITDBMXYJIQ-GDNBJRDFSA-N 434.801 4.709 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(C)c1 409324283 SVVAMWDUPXWWTN-CYBMUJFWSA-N 428.330 4.872 30 40 IJEB COc1ccc([C@H]2CCCCC[C@H]2OS(=O)(=O)c2ccc(C)cc2)c(OC)c1OC 1736999 LJKJWFJQJNILFK-UYAOXDASSA-N 434.554 4.843 30 40 IJEB CCOC(=O)Cc1csc(S[C@@H](C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)n1 11387819 UIOZMFBMLUMOFD-BXUJETTOSA-N 430.595 4.610 30 40 IJEB C[C@@H]1CCc2c(sc(NC(=O)COC(=O)Cc3ccc(Cl)cc3Cl)c2C#N)C1 12566541 MAHVBRGCVKOZAF-LLVKDONJSA-N 437.348 4.776 30 40 IJEB COc1ccc(Br)cc1/C=N\N=C/c1cc(Br)ccc1OC 16979982 MVRYYCAVXIEBDR-QJUDHZBZSA-N 426.108 4.682 30 40 IJEB CCCCCCCCn1c(Sc2nc3ccccc3s2)nc2c1c(=O)[nH]c(=O)n2C 33353009 SLNOUDUMSAHRHT-UHFFFAOYSA-N 443.598 4.545 30 40 IJEB C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)C4=CC(=O)[C@@]32C)O[C@]12CC[C@@H](C)CO2 70691824 YLZUMNXGXFXZNQ-SMCBIBCGSA-N 428.613 4.893 30 40 IJEB biogenic CCOc1cccc(/C=N/c2ccc(-c3nn4c(C(F)(F)F)nnc4s3)cc2)c1O 95471418 KAXMVDLAHIEBHT-AUEPDCJTSA-N 433.415 4.727 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccc(Cl)cc1 102890844 ZAHFJAYMRVDUQM-MRJHHRETSA-N 443.927 4.585 30 40 IJEB CCOC(=O)Cn1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2ccccc21 409103118 ARDXFKRPQGMKKX-YSURURNPSA-N 434.374 4.577 30 40 IJEB N#Cc1c(SCC(=O)NC23CC4CC(CC(C4)C2)C3)nc2c(c1C(F)(F)F)CCC2 6073482 DIKMVNFONOAOLT-UHFFFAOYSA-N 435.515 4.638 30 40 IJEB O=C(CO/N=C/c1cc(Br)ccc1O)N1c2ccccc2Oc2ccccc21 8399600 OSDSKAQXLKEJQS-FSJBWODESA-N 439.265 4.976 30 40 IJEB COC(=O)/C(=N\Nc1ccc(C)cc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 8973747 QDOYJKIRMUTNQH-HPNDGRJYSA-N 443.532 4.933 30 40 IJEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cc(F)cc(F)c1)n1nc(C(F)(F)F)nc1N2 9242688 WSVBWDUDCKPECK-VVVCHXIZSA-N 436.340 4.584 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)cc1 9272445 CDCWAMLDWWRRHW-JOCHJYFZSA-N 433.435 4.626 30 40 IJEB CCN(CC(=O)NCc1ccc(F)cc1)C(=O)c1ccccc1Sc1ccccc1C#N 9516341 AWSNSMUYUZXYLQ-UHFFFAOYSA-N 447.535 4.627 30 40 IJEB C=CCn1c(SCC(=O)N2CCCC[C@@H]2C)nc2scc(-c3ccccc3)c2c1=O 9715795 ZCTAYVCVEKIWPY-INIZCTEOSA-N 439.606 4.804 30 40 IJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1 11612180 NTTTZNRLHRIHJR-UHFFFAOYSA-N 432.545 4.553 30 40 IJEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\C2=Cc4ccccc4OC2)C3=O)cc1 11865093 ZLGMGRWGVAGWSH-ZMFRSBBQSA-N 440.451 4.892 30 40 IJEB biogenic CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)COc1ccc(C#N)cc1 12794068 ISQYFLJBNAEZCI-UHFFFAOYSA-N 425.282 4.618 30 40 IJEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc(Br)c1O 59135554 JZEFZYFCHNYYIL-OQLLNIDSSA-N 445.244 4.529 30 40 IJEB CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccc(O)cc2)C2=C(CC(C)(C)CC2=O)N1 2062033 MBBMBSUKUVUMHE-DEOSSOPVSA-N 447.531 4.618 30 40 IJEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 9436377 ZYLPLWWVPSYZQK-UUFSLDAJSA-N 426.428 4.777 30 40 IJEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)o1 9487345 CQRXYYUIMYNRJC-XDHUDOTRSA-N 443.499 4.732 30 40 IJEB CCCCOc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(CC)cc3)S2)cc1OC 11690584 LBROHDNNLMMEOF-NJRDNMGOSA-N 439.581 4.601 30 40 IJEB Cc1nc2ccc(I)cn2c1/C=N/Nc1cc(C)c2ccccc2n1 12559635 SOSFRYDRBSISGG-UFFVCSGVSA-N 441.276 4.550 30 40 IJEB CCOC(=O)/C(=N\Nc1cccc(C(F)(F)F)c1)N1CCC(Cc2ccccc2)CC1 15906247 QBZODPXJAFXWQK-SGWCAAJKSA-N 433.474 4.949 30 40 IJEB C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2cccc(C(F)(F)F)c2)c1=O 28537697 IGXZMHAEAMFRLA-UHFFFAOYSA-N 448.470 4.888 30 40 IJEB COc1cc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(O)c([N+](=O)[O-])c1 35183057 AKUIJCUTHOKPGI-MYYYXRDXSA-N 441.447 4.879 30 40 IJEB N#C[C@](F)(Br)C(F)(F)[C@](F)(Br)[C@@](F)(Cl)C(F)(F)F 100958001 UYAKDDDHGRMLKH-UZBSEBFBSA-N 433.318 4.734 30 40 IJEB O=[N+]([O-])c1cc(Br)ccc1-c1ccc(/C=N\Nc2nc3ccccc3[nH]2)o1 408726731 UXJYALGYOPJVHY-JMIUGGIZSA-N 426.230 4.940 30 40 IJEB O=C(Cn1cc(/C=N\N(c2ccccc2)c2ccccc2)c2ccccc21)N1CCOCC1 408844359 CPIULNHERCHOGL-USHMODERSA-N 438.531 4.672 30 40 IJEB C#CCN1C(=O)S/C(=C/c2ccccc2OCc2ccc(Br)cc2)C1=O 409058836 UAHGXZLKUMRKFA-LDADJPATSA-N 428.307 4.698 30 40 IJEB O=S(=O)(N/N=C/c1cccc(OCc2ccc(Cl)c(Cl)c2)c1)c1ccccc1 409064620 IEAOFHUYPYMXBP-YDZHTSKRSA-N 435.332 4.885 30 40 IJEB COc1cccc(/C=N/Nc2ccc(C(F)(F)F)cn2)c1OCC(=O)Nc1ccccc1 409107548 WTQMNGUXMOFZPN-KKMKTNMSSA-N 444.413 4.573 30 40 IJEB CCCCCCCCCNC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O 524730580 NXXXREPRAMGAFO-IBGZPJMESA-N 445.556 4.757 30 40 IJEB biogenic Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(Cl)c2)c1 702446 NIFFMYVWTUORQX-JOCHJYFZSA-N 449.938 4.822 30 40 IJEB CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)ccc1O 6196027 KMUUKWBIYWOGQQ-XMMPIXPASA-N 432.520 4.706 30 40 IJEB COCc1cc(C)nc(N/N=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)c1C#N 8914448 FVFCCKOSRFLVPD-AUEPDCJTSA-N 425.832 4.676 30 40 IJEB COCc1cc(C)nc(N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c1C#N 9355032 WJKWNGZKFJRTOB-AUEPDCJTSA-N 425.832 4.676 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2Br)nnc1-c1ccccc1 9448984 COTQVRTVPWWLII-UHFFFAOYSA-N 429.343 4.624 30 40 IJEB NC(=O)[C@@]1(c2nc(-c3ccc(Br)cc3)cs2)O[C@H]1c1ccc(Cl)cc1 12250615 ATEAZSJEOWAJBB-YJBOKZPZSA-N 435.730 4.678 30 40 IJEB CCn1c([C@@H](C#N)/C(=N/S(=O)(=O)c2cccs2)c2ccccc2)nc2ccccc21 12470193 VFXIYVXNFLBCQE-UFGLDMCJSA-N 434.546 4.603 30 40 IJEB CCOc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1Cl 17098716 UENSSEDMXOELKI-NSHDSACASA-N 433.986 4.923 30 40 IJEB CN1/C(=C\C(=O)COC(=O)CCC(=O)c2ccc(Cl)cc2)C(C)(C)c2ccccc21 32797479 DTVXBZMHMDZFGC-HMAPJEAMSA-N 425.912 4.727 30 40 IJEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OS(=O)(=O)c1ccccc1 35170209 SPKPUWRQWMQMHH-HYARGMPZSA-N 439.518 4.519 30 40 IJEB COc1ccccc1[C@@H]1/C(=C(\O)c2ccc3ccccc3c2)C(=O)C(=O)N1c1cc(C)on1 102727494 WQHCTEIBJMKBRV-ZHHPLPSFSA-N 440.455 4.771 30 40 IJEB COc1cc(C)c(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)cc1OC 408548703 LLUCWIJWTDIUQI-OGHUOUJPSA-N 438.549 4.795 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(Cl)c1 409318901 YHXWHBVQAYOTML-UHFFFAOYSA-N 434.721 4.656 30 40 IJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@H](c3ccco3)CC(=O)O4)C1=O)cn2C 1547138127 YILJYBHEJZGGMR-UJPSCDQMSA-N 441.439 4.837 30 40 IJEB CCN1C(=O)/C(=C/c2cc(C)n(CC)c2C)S/C1=N\c1ccc(N2CCOCC2)cc1 981984 FZCBKPBZVYXVQT-WMOWQXFYSA-N 438.597 4.585 30 40 IJEB COc1c2c(cc3c1[C@H](CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C)[N+](C)(C)CC3)OCO2 4028340 NLHLDHDELFUZNZ-FUCIWNSQSA-N 426.577 4.995 30 40 IJEB biogenic CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)N(CCC#N)c2ccccc2)C1=O 8763472 SXGYVLFJTSQXHB-XCFXSZPASA-N 447.585 4.781 30 40 IJEB COc1ccc(N2C(=O)C[C@@H](S/C(=N\c3ccccc3)Nc3ccccc3)C2=O)cc1 8809692 OEZHVAZOZSUVCH-OAQYLSRUSA-N 431.517 4.860 30 40 IJEB C=CCN(Cc1nc(-c2cccc(C)c2)no1)S(=O)(=O)c1cc(Cl)ccc1Cl 9128970 KJBDRNQTSVEVJH-UHFFFAOYSA-N 438.336 4.729 30 40 IJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C 9612888 RQPIDVMMBMEIPJ-GPMSIDNRSA-N 449.020 4.730 30 40 IJEB COc1ccc(/N=C2\S/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C(=O)N2C)cc1 17167500 LYMITISHXLHCNP-DJOYVXLESA-N 434.477 4.628 30 40 IJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1cccc(F)c1 21722718 CFVHJMSAAQLLTI-AREMUKBSSA-N 445.494 4.715 30 40 IJEB N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1ccccc1C(F)(F)F)OCO3 35311832 ZPCZJOYIPXOONO-UHFFFAOYSA-N 431.395 4.585 30 40 IJEB O=C1[C@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(Cl)cc2)N1c1ccccc1 100975183 ADOPIQMSCCFUHR-KFGJJWJMSA-N 442.949 4.906 30 40 IJEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OCC 408573058 SHEMLEBYSLPHGO-OAQYLSRUSA-N 440.525 4.649 30 40 IJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3cccc(Cl)c3Cl)o1)[C@H]1C=C[C@H]2C12CC2 408728027 HMFRGIHUVWKGQZ-DIKXLNTLSA-N 427.287 4.785 30 40 IJEB COC(=O)c1ccc(Cn2cc(/C=N/c3cccc(C(=O)OC)c3C)c3ccccc32)o1 409391657 JDODUCRPEBOMFV-LGJNPRDNSA-N 430.460 4.915 30 40 IJEB COC(=O)c1ccc(-c2ccc(/C=N/n3c(-c4ccccc4)nc4ccccc4c3=O)o2)cc1 1531385566 NHRJIGVBUJXGAC-OGLMXYFKSA-N 449.466 4.992 30 40 IJEB COc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3N2)cc1 3010973 WWECYCCQMOLQFC-IEBWSBKVSA-N 441.413 4.676 30 40 IJEB C=C(C)CSc1nnc2c3c4c(sc3nc(-n3nc(C)cc3C)n12)COC(C)(C)C4 9344678 KLSFTMDHUKNIRK-UHFFFAOYSA-N 440.598 4.661 30 40 IJEB C[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 9427414 OBMUGOJDEREXAV-FOIQADDNSA-N 440.956 4.558 30 40 IJEB C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccc(Cl)c(Cl)c1 12654603 YNMOJNVRXZJUCL-UHFFFAOYSA-N 448.306 4.889 30 40 IJEB N#Cc1c(-c2cccs2)cc(-c2ccc(Br)cc2)nc1SCC(N)=O 13739196 WEOCAIAIRNKZFP-UHFFFAOYSA-N 430.352 4.689 30 40 IJEB Oc1ccc(Br)cc1/C=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1 13940990 SEDLFKFFXOJHFA-QQXSKIMKSA-N 448.364 4.876 30 40 IJEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCc1ccccc1C#N 20196497 JXOMKWFNHGOHSW-STBIYBPSSA-N 445.519 4.677 30 40 IJEB COc1ccc2nc(NCCCNC(=S)Nc3ccccc3Cl)c(C#N)cc2c1 35312353 LRJCZNDZYYOJPV-UHFFFAOYSA-N 425.945 4.557 30 40 IJEB CCc1ccc(-n2c(=S)[nH]c(O)c(/C=N/c3ccc(Br)cc3C)c2=O)cc1 101600456 YLTUDVWRGDFYLN-SSDVNMTOSA-N 444.354 4.985 30 40 IJEB CN1[C@H]2CC[C@H]1CC(CC(=O)Nc1ncc(Cc3ccc(C#N)cc3C(F)(F)F)s1)C2 101868117 NQLBDODRAKQWKS-IRXDYDNUSA-N 448.514 4.826 30 40 IJEB CCc1cc2c(cc1N1CCN(CC)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O 114801421 TWLMLXCVNJPVLQ-UHFFFAOYSA-N 426.564 4.614 30 40 IJEB N#Cc1cc(N)c(N2CCN(c3ccc(F)cc3)CC2)n1Cc1cccc2ccccc12 225871102 JVTWSNXVWQJELU-UHFFFAOYSA-N 425.511 4.609 30 40 IJEB C#CCOc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)cc1OC 408634757 TZVRSKCUIVIEJB-PDGQHHTCSA-N 442.880 4.628 30 40 IJEB Oc1ccc(Br)cc1/C=N/c1cc(C(F)(F)F)ccc1N1CCOCC1 1027932 ZQCRTVNCHFGUMP-FOKLQQMPSA-N 429.236 4.761 30 40 IJEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C/c2ccc(SC)cc2)C1=O 2895340 FEDLEKBKSTYWNV-QGOAFFKASA-N 427.547 4.961 30 40 IJEB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)Nc1sccc1C#N 9789031 SVXZDHCKMJBLMG-GFCCVEGCSA-N 434.550 4.814 30 40 IJEB C=CCn1c(SCCOc2ccc(Cl)cc2)nnc1[C@@H]1COc2ccccc2O1 13112347 ARSWHJLMOFGGQK-IBGZPJMESA-N 429.929 4.801 30 40 IJEB N#Cc1ccc(CN2CCN(C(=O)c3ccc(-c4cccc(C(F)(F)F)c4)o3)CC2)cc1 23437035 BAABTDDJMSAZMD-UHFFFAOYSA-N 439.437 4.795 30 40 IJEB CC(=O)N[C@@H](CC(=O)N1CCCS/C1=N\c1ccc(C)c(Cl)c1)c1cccs1 40032299 XPCOVKSCAMTTLJ-DVCONVQISA-N 436.002 4.930 30 40 IJEB N#Cc1ccc(S(=O)(=O)/N=C(\O)C2(c3cccc(Cl)c3)CC2)cc1C(F)(F)F 71808801 XTUGIWFFEDGJHY-UHFFFAOYSA-N 428.819 4.607 30 40 IJEB O=C1CS/C(=N\c2ccc(Br)cc2)N1c1ccc(Br)cc1 101063638 HQMWNCPUQKKBKD-SDXDJHTJSA-N 426.133 4.979 30 40 IJEB C=CCSc1nnc(NC(=O)COc2ccc(C(C)(C)C)cc2Br)s1 222720434 FJQSGRFJTVXNLK-UHFFFAOYSA-N 442.404 4.894 30 40 IJEB C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 224812368 ADVRPXKRFRXQST-UHFFFAOYSA-N 446.750 4.501 30 40 IJEB C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225088455 JAXJOTDVLXQKSD-UHFFFAOYSA-N 445.722 4.700 30 40 IJEB CCN1C(=O)/C(=C/c2ccccc2I)SC1=Nc1ccccc1 408550342 GDYCMXGUQNDSGT-SGOMUCOWSA-N 434.302 4.915 30 40 IJEB COc1ccc(C(=O)Oc2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)cc2)cc1 408764408 RTXKCOZJEBDMJI-QNGOZBTKSA-N 430.485 4.806 30 40 IJEB Cc1ccc(S(=O)(=O)NCc2ccc(/C=N/c3ccc(Br)cc3)o2)cc1 408769574 VSBDXMBZPMUOIQ-CIAFOILYSA-N 433.327 4.580 30 40 IJEB O=C1NC(=Nc2ccc(Cl)cc2)S/C1=C\c1cc2c(cc1Br)OCO2 408886974 KPSQWRLAUOCSJR-UUASQNMZSA-N 437.702 4.723 30 40 IJEB Cc1cccc(C(=O)Oc2ccccc2C=Nn2c(C(C)C)nc3ccccc3c2=O)c1 409126530 CBOBSZLRXVJFRK-UHFFFAOYSA-N 425.488 4.930 30 40 IJEB Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)cc1Br 409149283 ALEUNCCSXNLFNX-IKOQTPDUSA-N 439.309 4.549 30 40 IJEB COc1ccc(-c2cc(C3CCN(C4=C(Cl)C(=O)c5ccccc5C4=O)CC3)n[nH]2)cc1 8855417 ADYOCDYDWDWXQY-UHFFFAOYSA-N 447.922 4.794 30 40 IJEB CCOC(=O)COc1ccc2c(c1C)O/C(=C/c1cn(CC)c3ccc(OC)cc13)C2=O 9422223 ULKGSAOFRFRGGS-SSDVNMTOSA-N 435.476 4.536 30 40 IJEB Cc1cc(Br)c(O)c(/C=N/CCNc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1 9720810 UPSLXFRERMUDCZ-LSFURLLWSA-N 446.223 4.921 30 40 IJEB Brc1ccc(-c2ccc(/C=N/Nc3nnc4c(n3)[nH]c3ccccc34)o2)cc1 13549347 BITBVQCANZKNSF-SSDVNMTOSA-N 433.269 4.975 30 40 IJEB COc1cc(/C=N/Nc2ccc(Cl)c(Cl)c2)c(Br)cc1OCCO 13915285 INBGQUCHVLWCLC-AWQFTUOYSA-N 434.117 4.582 30 40 IJEB CCOc1cc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CC)C2=O)ccc1OCC#N 17167503 RTGLEGQWEWTROQ-YVADOFBFSA-N 437.521 4.620 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2F)CCN(Cc2ccncc2)C1 19015939 JAMMPJDYNOJKIY-HHHXNRCGSA-N 429.539 4.625 30 40 IJEB O=C(CSc1nc2ccc(/N=C/c3ccc(F)cc3)cc2s1)NC[C@@H]1CCCO1 59474853 ZUOYCBBMDUCWRN-HPMPDSITSA-N 429.542 4.573 30 40 IJEB COc1cc([C@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)ccc1OCc1ccccc1 100211704 SIDVVSVYIRWELL-HXUWFJFHSA-N 440.451 4.638 30 40 IJEB CCOP(=O)(C/C(=N\NC(C)(C)C)C(=O)Nc1nc2ccc(C)cc2s1)OCC 104291863 QTHKSXGQJBENKX-PXLXIMEGSA-N 440.506 4.553 30 40 IJEB C#CCOC(=O)c1ccc(OCc2cccc3ccccc23)c(I)c1 226325039 SGWIJSYCYMCXLN-UHFFFAOYSA-N 442.252 4.813 30 40 IJEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3cccc(C)c3C)c2)SC1=S 408574716 MJDDJKOUOGTZPF-MOSHPQCFSA-N 438.574 4.708 30 40 IJEB Cc1ccc(NC(=O)COc2ccccc2/C=N/c2ccc(N3CCOCC3)cc2)cc1 408930838 CROJCLCPDAQINU-OVVQPSECSA-N 429.520 4.600 30 40 IJEB C#CCN1C(=O)S/C(=C\c2cn(CCCOc3ccccc3OC)c3ccccc23)C1=O 409134571 WFOVPQQAWYQXJM-KQWNVCNZSA-N 446.528 4.789 30 40 IJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCc1ccccc1 409290692 AJMQSWHIDPICJW-UHFFFAOYSA-N 448.320 4.929 30 40 IJEB COc1ccc(Nc2oc(/C=C3/SC(=S)N(Cc4ccccc4)C3=O)nc2C#N)cc1 2402051 SYRCJRUMFRZCNJ-WOJGMQOQSA-N 448.529 4.700 30 40 IJEB CC[C@H](Sc1ncc(-c2ccccc2)nn1)C(=O)Nc1sc2c(c1C#N)CCCC2 13494691 KQNYSSPALGJWSY-SFHVURJKSA-N 435.578 4.860 30 40 IJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3c(C(=O)Nc4ccccc4)cnn32)cc1 64873952 KUVJILOGYXYKEG-QHCPKHFHSA-N 442.519 4.802 30 40 IJEB C=CCn1c(-c2ccc(Br)cc2)cs/c1=N\S(=O)(=O)c1ccc(C)cc1 96299937 VWTFFWZFEJWGGJ-VZCXRCSSSA-N 449.395 4.763 30 40 IJEB CCc1nc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(C#N)cc2)C(=O)O)n[nH]1 408631676 LEVMHSTUUSPLQL-ZDLGFXPLSA-N 440.912 4.689 30 40 IJEB C=CCOc1c(/C=C(/Sc2nc3ccccc3o2)C(=O)O)cc([N+](=O)[O-])cc1OC 408633857 MNMQLSBLELNAHF-LICLKQGHSA-N 428.422 4.527 30 40 IJEB COc1ccc(/C=C/C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1 409300270 VLUHFSCVQFYJRY-REUMLFQXSA-N 426.314 4.838 30 40 IJEB CCCCc1ncc(CN2CCCC[C@@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)[nH]1 585295001 XURSCOATUPRUAO-JOCHJYFZSA-N 430.560 4.588 30 40 IJEB N#CC1(NC(=O)CCc2c(-c3ccc(F)cc3)[nH]c3ccc(F)cc23)CCSCC1 611119100 VVUPHFRVGVWRFF-UHFFFAOYSA-N 425.504 4.951 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(C)c1 1531303415 SVVAMWDUPXWWTN-GHONEHJGSA-N 428.330 4.872 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nc2scc(-c3ccco3)c2c1=O 1017548 BNQUBDSFCHIBCG-UHFFFAOYSA-N 441.509 4.774 30 40 IJEB N#Cc1ccc(NC(=O)CSc2nnc(-c3ccc(OC(F)F)cc3)o2)cc1Cl 3460027 JSXFWPNXFGLGLL-UHFFFAOYSA-N 436.827 4.594 30 40 IJEB CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 19827680 XXQFZXIRZFSRKF-RUZDIDTESA-N 430.548 4.506 30 40 IJEB N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccccc1Cl 19940046 HIUQWHIRLRMRKH-UHFFFAOYSA-N 434.908 4.563 30 40 IJEB COC(=O)c1cc(-c2ccc(/C=N/NCc3ccc(OC)c(OC)c3)o2)ccc1Cl 20195896 FMKLYCXKVRKNDA-DHRITJCHSA-N 428.872 4.528 30 40 IJEB Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(Cl)cc2)c1 94979093 JZCVJOGHAKAEPW-JOCHJYFZSA-N 449.938 4.822 30 40 IJEB CCOc1ccc(/C=N/c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c(O)c1 102934921 SNRTVILBOVUKIN-HZHRSRAPSA-N 436.961 4.760 30 40 IJEB C=CCN(c1ccc(Br)cc1)S(=O)(=O)c1ccc(Br)cc1 224726001 AUWOLUKOJXLPQR-UHFFFAOYSA-N 431.149 4.593 30 40 IJEB C=CCOc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)cc2)cc1 225844612 DRVRPRZEEZTWGU-JWGURIENSA-N 434.517 4.731 30 40 IJEB CCN(CC)c1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1 409079351 JKZJAOLWVXPKRS-VQXULDILSA-N 449.554 4.759 30 40 IJEB COC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccc(N4CCOCC4)cc3)c2C)c1C 659945 MUVZFLPTCDVBQZ-WPWMEQJKSA-N 431.536 4.776 30 40 IJEB CCOc1ccc2nc(N3CCCN(C(=O)c4ccc(Cl)cc4)CC3)c(C#N)cc2c1 1356672 BMUOHYFUIWXAAQ-UHFFFAOYSA-N 434.927 4.511 30 40 IJEB COc1cc([C@@H]2C=C3c4cc5c(cc4CCN3C3=C2C(=O)CCC3)OCCCO5)ccc1O 8876534 FAHNBDJIIUEDEA-IBGZPJMESA-N 445.515 4.566 30 40 IJEB biogenic C=C(C)COc1ccc2c(C)c(CCC(=O)NCCc3c[nH]c4ccccc34)c(=O)oc2c1 8877021 FHKWSQMAHXAKDE-UHFFFAOYSA-N 444.531 4.829 30 40 IJEB biogenic C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(C(C)C)cc3)ccc21 9167110 WNKVUNBJTSCLLO-UHFFFAOYSA-N 428.554 4.548 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccc([N+](=O)[O-])cc1 9601538 UURWCTVNMTVTDF-UHFFFAOYSA-N 447.879 4.563 30 40 IJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccccc1Cl 14133338 AHXIOBAFINVHDD-UHFFFAOYSA-N 428.945 4.736 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(F)c2)cc1 16732554 PMKMAKKMIRWWRO-QHCPKHFHSA-N 444.462 4.564 30 40 IJEB Cc1ccc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)o2)cc1C 19928030 BFQKVSGTUUOIOF-UHFFFAOYSA-N 428.901 4.521 30 40 IJEB C[C@@H](NC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CN(C)CC2)c1ccccc1 20528343 WKMYSWNNSHHJGM-GOSISDBHSA-N 442.588 4.578 30 40 IJEB O=C(Nc1ccccc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N\c2ccc(F)cc2)S1 100112696 AHPUQHAFKQTLEB-BPMVYWJCSA-N 433.508 4.986 30 40 IJEB CCCCCCCCNS(=O)(=O)c1cc(Br)ccc1Br 147306015 FJEAMNKNDCWBSJ-UHFFFAOYSA-N 427.202 4.850 30 40 IJEB COc1cccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)c1 408771884 IWKRKERRYJMLAE-BHGWPJFGSA-N 446.290 4.601 30 40 IJEB C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C1=O 409056099 KSFJHUBHRZDWLS-WOJGMQOQSA-N 446.297 4.837 30 40 IJEB COc1cc(N2CCCC2)c(OC)cc1/C=N\Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409108465 UGVBPIIKSJFTOM-MSXFZWOLSA-N 438.406 4.677 30 40 IJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4c(OC)cccc4OC)ccc3C2=O)cc1 2154317 UJXIBGNPWVAXST-XKZIYDEJSA-N 432.428 4.548 30 40 IJEB biogenic C=CCn1c(SCC(=O)N[C@@H](C)c2ccc(Cl)cc2Cl)nnc1-c1ccncc1 16046227 IVJBJDGYZNRZFL-ZDUSSCGKSA-N 448.379 4.802 30 40 IJEB O[C@H]1OCCC[C@H]1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 68568618 INPBQMFNNZOWOC-UHNVWZDZSA-N 436.620 4.740 30 40 IJEB biogenic CCOc1cc(/C=C2/CSc3ccc(Cl)cc3C2=O)ccc1O[C@H](C)C(=O)N(C)C 96930491 QBRUSFCXRCFPAL-KWZJRMENSA-N 445.968 4.966 30 40 IJEB CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(/C(C)=N\NC(N)=S)[C@@]4(C)CC[C@@H]32)C1 118929187 MNPYXEXWYAAFPA-RNMYOHPVSA-N 429.630 4.626 30 40 IJEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c(C)n1-c1cccc2ccccc12 408590497 PDBFNDBLLOTXOW-VJFHPCGYSA-N 435.527 4.634 30 40 IJEB O=C(O)COc1cccc(/C=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c1 408829491 PJKCMQFLRKNYAY-DICXZTSXSA-N 448.544 4.771 30 40 IJEB C/N=C1/S/C(=C/c2ccc(OCc3cccc(C)c3)c(Br)c2)C(=O)N1C 408930293 UZQIBNSKMXRXFM-HZMZRVLWSA-N 431.355 4.868 30 40 IJEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)ccc1OCc1cccc(F)c1 409063939 AUOVUISIVUBVEQ-FOKLQQMPSA-N 445.248 4.916 30 40 IJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3c(C)cc(C)cc3C)C2=O)c1 409374402 OQWIPKFDVRVMCC-DEDYPNTBSA-N 436.533 4.852 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(OC)c1 1531346919 CUHMNPSWYKBWTN-ZXCVBSDHSA-N 444.329 4.572 30 40 IJEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@@H](C)C(=O)O 4028989 WSZZGSWXNSKKNT-LJSGENITSA-N 431.573 4.727 30 40 IJEB biogenic CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@H](C(C)=O)[C@H]1c1ccccc1 6074051 USJFJCYRBXKELW-YTFSRNRJSA-N 442.353 4.848 30 40 IJEB CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc2ccccc2c1 6197451 ISIXXNNOCDWKON-OAQYLSRUSA-N 440.528 4.971 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2cccc(Cl)c2)cc1 8739299 OOFRMQBOPFMDQV-HXUWFJFHSA-N 438.867 4.818 30 40 IJEB COc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1O 8872071 WDHGULFSYYLURM-BUVRLJJBSA-N 427.468 4.519 30 40 IJEB Cc1ccc2nc(-c3ccc(N4CC(=O)C(c5nc6ccccc6[nH]5)=C4N)cc3)sc2c1 15859747 NRVSYEXVCRQZIU-UHFFFAOYSA-N 437.528 4.865 30 40 IJEB C[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 36427642 OBMUGOJDEREXAV-YWZLYKJASA-N 440.956 4.558 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccs2)C2=C(C[C@H](c3ccco3)CC2=O)N1 100648421 HZUAYVGPDYOJFN-WNSKOXEYSA-N 431.517 4.736 30 40 IJEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@@H]3c3ccco3)sc2c1 102803848 HHYLVBKPOFMBRJ-WOOAAIBNSA-N 434.473 4.979 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1)S(=O)(=O)c1ccccc1 224472439 FXHWFHGMRZTRME-UHFFFAOYSA-N 448.544 4.518 30 40 IJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccc(C)cc1 409100731 RVTGWMXYZWHTLQ-WYMPLXKRSA-N 426.860 4.985 30 40 IJEB C[C@@H](C(=O)O)n1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409401753 FIRBYGWONPBYEB-KRWDZBQOSA-N 436.471 4.546 30 40 IJEB CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)no1 1414950 IQAOVISUOMOWRB-HXUWFJFHSA-N 447.447 4.663 30 40 IJEB CO/N=C\[C@@H](/C=N/OCc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1 8781608 UPJMUANOWZKVRH-RTZMVERDSA-N 449.743 4.624 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@H]1c1ccc(C)cc1 9185124 NNKREHIESIOVEP-ZHHPLPSFSA-N 432.520 4.505 30 40 IJEB C=CCn1c(SCC(=O)c2cccc(OC)c2)nnc1-c1cc2cccc(OC)c2o1 9582811 ICZRNUAMMKZSKW-UHFFFAOYSA-N 435.505 4.870 30 40 IJEB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N(C)C1(C#N)CCCCC1 12679583 BNFWVDUKXSZQTH-INIZCTEOSA-N 448.596 4.927 30 40 IJEB N#CCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(Cl)cc1)CC2 69880066 BKMQTDBNTOWLLL-VKAVYKQESA-N 445.906 4.562 30 40 IJEB O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)[C@H]1C=Nc1ccc(Cl)cc1Cl 408533044 JEHQEBIPERDQQN-LBPRGKRZSA-N 444.196 4.614 30 40 IJEB O=C1C[C@@H](c2ccc(Cl)cc2)N2CCCNC2=C1C(=O)Nc1cccc2ccccc12 642869 HQUAINVIWNJJDE-NRFANRHFSA-N 431.923 4.653 30 40 IJEB Cc1c(C(=O)N(C)C)sc(NC(=O)COc2c(Cl)cc(Cl)cc2Cl)c1C#N 2763951 RBFYDLFLKCKQCS-UHFFFAOYSA-N 446.743 4.608 30 40 IJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc([N+](=O)[O-])cc2)sc1C 9008447 OVMQLEUSGHEIMQ-INIZCTEOSA-N 441.490 4.513 30 40 IJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 9479552 MZRWIUBVOQUEIL-UHFFFAOYSA-N 428.945 4.736 30 40 IJEB CCc1ccc(OCc2nnc(Sc3ncccc3C#N)n2Cc2ccccc2)cc1 12755588 VQJCORFMVLXGER-UHFFFAOYSA-N 427.533 4.886 30 40 IJEB C=CCn1ncc(CN2CCC[C@@H]2Cn2c(C(F)(F)F)cc(=O)c3cc(C)ccc32)c1C 19219915 VCSLNEYSIFFOQV-LJQANCHMSA-N 444.501 4.684 30 40 IJEB COc1ccc(N2C=C(C(=O)c3ccc(Cl)cc3)S(=O)(=O)c3ccccc32)cc1 32984227 IRXULQHWJCKNOO-UHFFFAOYSA-N 425.893 4.998 30 40 IJEB Cc1cc(C)c(NC(=O)C[C@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)c(C)c1 100628256 ABNFMICRVNFXRQ-RXYYWTOOSA-N 438.578 4.812 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102521092 OGCGODNOQIMXPG-LFVOPCPISA-N 438.480 4.534 30 40 IJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 102891744 OBCWFDNHJFCPBY-SBXHHDGASA-N 442.515 4.882 30 40 IJEB CCOc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(F)cc3)[C@H](C(C)=O)[C@](C)(O)C2)cc1 239412443 SRUCGZGLBWELGI-CCDWMCETSA-N 425.500 4.623 30 40 IJEB CC(C)(C)[C@]1(O)CC(C(F)(F)C(F)(F)C(F)(F)F)=NN1C(=O)CCc1ccccc1 408927425 WSNQQFMJMSIHOA-MRXNPFEDSA-N 442.375 4.775 30 40 IJEB C#CCOc1c(I)cc(CNc2ccc(C)c(C)c2)cc1OCC 409119311 WCSBJDNQNKTQDD-UHFFFAOYSA-N 435.305 4.931 30 40 IJEB N#Cc1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc1 409302763 KAJNESPORJCLHX-UHFFFAOYSA-N 435.325 4.961 30 40 IJEB CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])C2=C(C[C@@H](c3ccccc3)CC2=O)N1 822776 HIGDJVPBZLEGNF-KOSHJBKYSA-N 446.503 4.908 30 40 IJEB CN1/C(=C/C(=O)COC(=O)/C=C/c2ccc(OC(F)F)cc2)C(C)(C)c2ccccc21 3309324 QKJJJJLUPNBVSN-XFSMVHDFSA-N 427.447 4.725 30 40 IJEB C=CCn1c(SCc2nc3ccccc3nc2C)nnc1[C@@H]1COc2ccccc2O1 3487127 FVNKUBWEUCMLIR-NRFANRHFSA-N 431.521 4.521 30 40 IJEB CC(=O)Nc1ccc(/C=C2/S/C(=N\C(=O)c3ccccc3)N(c3ccccc3)C2=O)cc1 8400315 IJBPMOOSRXVMAO-GUYNSBPLSA-N 441.512 4.962 30 40 IJEB COc1ccc2c(c1C)CCC/C2=N\OC(=O)c1ccccc1I 8427013 VSMRJZXWNPEWFY-HEHNFIMWSA-N 435.261 4.506 30 40 IJEB N#Cc1c(NC(=O)Cn2cnc3scc(-c4ccccc4)c3c2=O)sc2c1CCCC2 8919870 HIPDZVBJVPXQAC-UHFFFAOYSA-N 446.557 4.576 30 40 IJEB COc1cccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccccc2)c1 9767653 HSMRCEZRORECDW-UHFFFAOYSA-N 441.516 4.545 30 40 IJEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)n1 9846707 OYIFUBLTYBWOFX-GWCFXTLKSA-N 430.580 4.656 30 40 IJEB O=C(C[C@@H]1S/C(=N/c2ccccc2C(F)(F)F)NC1=O)Nc1cccc(Cl)c1 13062820 SFBDXAYSBXABRH-AWEZNQCLSA-N 427.835 4.607 30 40 IJEB COc1ccc([C@@H](CNc2oc(COc3ccc(Cl)cc3)nc2C#N)N(C)C)cc1 28405387 JBMCMFOEIICMCK-HXUWFJFHSA-N 426.904 4.502 30 40 IJEB C[C@H](SCc1ccccc1)C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 40140468 JOGJJNAZLPXOAN-AWEZNQCLSA-N 426.592 4.962 30 40 IJEB CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102872990 NQHZVVLRZIODJZ-YDJIHCHBSA-N 434.517 4.785 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 169928138 KNKMTNZWWCINCI-NRFANRHFSA-N 443.927 4.742 30 40 IJEB CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)ccc1OCc1ccccc1 408729567 GWKWZMDSNINPCH-DICXZTSXSA-N 430.508 4.832 30 40 IJEB COc1cccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 9178641 BUDKYOPGRNCNPU-HXUWFJFHSA-N 446.484 4.989 30 40 IJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@H]2c2cccc(Br)c2)cc1 11915270 WVOAUBQKCQZDGY-IBGZPJMESA-N 444.325 4.692 30 40 IJEB COc1ccc(OC)c([C@@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c1 13570513 VEJPPQZONFLMSB-WNSKOXEYSA-N 432.476 4.664 30 40 IJEB CCOc1cc(/C=C2\S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)ccc1OCC#N 18254821 VLNJDKOHOAXGFP-ODLFYWEKSA-N 427.913 4.841 30 40 IJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Cl)cc2)cc1 101287415 DSWLGRSFPCNQID-MOBKVPTQSA-N 446.890 4.926 30 40 IJEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 102584758 OOUMLGFZGTUFDQ-ZHHPLPSFSA-N 429.472 4.720 30 40 IJEB Cc1ccccc1N=C1NC(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)S1 408786363 IKTMNSQOJYWYIB-UNOMPAQXSA-N 432.461 4.982 30 40 IJEB COCCN1C(=O)/C(=C/c2ccc(OCC(C)C)cc2)S/C1=N\c1ccc(OC)cc1 408938925 SRQXKBDHWXOWNH-YWROOUKNSA-N 440.565 4.980 30 40 IJEB Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(-c3ccc(C#N)cc3)o2)C(=O)NC1=S 409064899 IXDHGTJWZBPBPL-GZTJUZNOSA-N 447.903 4.611 30 40 IJEB C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(C(C)C)cc2)c2cc(Br)ccc21 783824 GCIUISGTHXJFIP-QFIPXVFZSA-N 428.326 4.566 30 40 IJEB CC(C)Cn1c(SCC(=O)c2ccc(C#N)cc2)nc2sc3c(c2c1=O)CCCC3 3221292 QPFRLTVTFBCBEF-UHFFFAOYSA-N 437.590 4.839 30 40 IJEB CCOc1ccccc1[C@H]1C(C(=O)Nc2ccccc2OC)=C(C)NC2=C1C(=O)CCC2 6197127 DTSPZVWKMIPAIQ-DEOSSOPVSA-N 432.520 4.701 30 40 IJEB C=CCOc1ccc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)cc1 8451879 CIGLRIYZKXVZEW-UHFFFAOYSA-N 440.524 5.000 30 40 IJEB C=CCn1c(SCC(=O)N[C@@H](C)C23CC4CC(CC(C4)C2)C3)nnc1-c1occc1C 9493307 MOKPKEQRMFXPLL-RNXZQOMOSA-N 440.613 4.846 30 40 IJEB Fc1ccc(NC(=S)N/N=C2/CCC/C(=N\NC(=S)Nc3ccc(F)cc3)C2)cc1 12658909 NBWMGXAVTIVROQ-WTHRLWDASA-N 446.552 4.524 30 40 IJEB COc1ccc(-c2csc(C3=C(N)N([C@H](C)CCCC(C)C)CC3=O)n2)cc1OC 13655837 DMDUNXPXKLMFKF-OAHLLOKOSA-N 429.586 4.554 30 40 IJEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(OC)c1OCC 59136378 LHOGBQONOPUKHE-FOWTUZBSSA-N 440.496 4.633 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1C 102874753 MWPHMHTYNMXNTD-SELCWUDQSA-N 440.908 4.740 30 40 IJEB Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)Cc1csc(-c2ccccn2)n1 102910867 ZDPFRWGCKWLBMR-GFMRDNFCSA-N 428.970 4.973 30 40 IJEB COc1ccc(-c2ccc(/C=C3\SC(=N)[C@H](c4nccs4)C3=O)o2)c([N+](=O)[O-])c1 137334911 QJUMEECTZNDRCX-RCRSJKOXSA-N 427.463 4.738 30 40 IJEB CCOc1ccc(Cl)cc1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2 409075871 YTTVUSZTXONNJH-UHFFFAOYSA-N 443.927 4.627 30 40 IJEB O=C(Oc1ccccc1C=Nn1c(-c2ccco2)nc2ccccc2c1=O)c1ccccc1 409123062 DMQHTNWUBVUHGB-UHFFFAOYSA-N 435.439 4.758 30 40 IJEB C#CCOc1c(I)cc(CNc2ccccc2Cl)cc1OC 409178207 LBRJORNMRDTCNE-UHFFFAOYSA-N 427.669 4.577 30 40 IJEB Cc1ccccc1-n1c2nc(C#N)c(C#N)nc2c2c1nc(C(C)C)n1c3ccccc3nc21 943965 NGQCETVNXZGPLZ-UHFFFAOYSA-N 442.486 4.945 30 40 IJEB O=C1CCCC2=C1[C@H](c1cccc(O)c1)n1nc(SCc3ccccc3Cl)nc1N2 1282833 CKKWWEBAZKUBPC-FQEVSTJZSA-N 438.940 4.951 30 40 IJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccccc1 2627426 SHFHRBHDFFOYSW-UHFFFAOYSA-N 437.594 4.898 30 40 IJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc(C)cc(C)c1 3345240 XKSAQWOXUMWURB-UHFFFAOYSA-N 436.581 4.953 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1 8894861 MIAOXCWECSYADS-QFIPXVFZSA-N 430.460 4.639 30 40 IJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCCC)cc2)S/C1=N/c1ccc(F)cc1 9601438 BJXSASCEYKRPRS-UAPGPWSHSA-N 441.528 4.761 30 40 IJEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1cc2c(cc1Br)OCO2 16449132 VNJONVGWUFINSD-UUASQNMZSA-N 437.702 4.723 30 40 IJEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N/Nc1cccc(Br)c1 100211495 BXUQZFSVTROSOV-HAVVHWLPSA-N 440.326 4.763 30 40 IJEB COc1c2c(c(OC)c3occc13)O[C@@](O)(C(F)(F)F)/C(=C/Nc1ccc(C)cc1)C2=O 100787595 AWEHTLPFWQAHGI-PAGBRTJLSA-N 449.381 4.580 30 40 IJEB biogenic CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc(Br)c1O 408860277 XQUZRFLGEVWUJC-DHDCSXOGSA-N 437.290 4.584 30 40 IJEB CCOC(=O)[C@H](C)Oc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1 409283302 SBBRYOCKVWSYNV-SFHVURJKSA-N 447.535 4.657 30 40 IJEB CCOC(=O)[C@@H](C)Oc1ccccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409289386 GELBFXDBJQBEPA-GOSISDBHSA-N 447.535 4.657 30 40 IJEB C=CCOc1ccc([N+](=O)[O-])cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409295638 RENYTDQALPSIPP-UHFFFAOYSA-N 432.480 4.799 30 40 IJEB C#CCOc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382661 FCSUISMGUHDBPV-JVWAILMASA-N 443.890 4.620 30 40 IJEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OC(=O)c1ccccc1 1424909 IHYNFXBZZJCTIZ-ZXVVBBHZSA-N 430.504 4.892 30 40 IJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 2194977 JFRPSPDTFSTUMA-UHFFFAOYSA-N 438.500 4.866 30 40 IJEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@@](C)(O)[C@H](C(C)=O)[C@@H]1c1ccccc1 6074045 USJFJCYRBXKELW-DNVJHFABSA-N 442.353 4.848 30 40 IJEB CCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N\c1ccccc1 8452571 XQIWUACARSMTOD-PDFVYNHPSA-N 432.299 4.981 30 40 IJEB C=CCn1c(C)nc2c(c1=O)[C@@H](c1ccc(Cl)cc1)c1c(c3ccccc3oc1=O)O2 8453242 VJKBIRUWSPKWQL-SFHVURJKSA-N 432.863 4.783 30 40 IJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccc(CC)cc1 14133441 QORVVWTXIRIPNX-UHFFFAOYSA-N 436.581 4.953 30 40 IJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O 408532421 OJTXEERFWWRFRZ-PDGQHHTCSA-N 428.897 4.580 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)cc1 408614672 GCYOTZXADQLUME-UHFFFAOYSA-N 442.924 4.958 30 40 IJEB CCn1c(S/C(=C\c2ccccc2OCC#N)C(=O)O)nnc1-c1ccc(Cl)cc1 408633134 LSNBWXGOGTWTMP-AQTBWJFISA-N 440.912 4.739 30 40 IJEB COc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)ccc1OCc1ccc(C(=O)O)cc1 408966795 OEZJRYFGBITVOS-BCHBDCPOSA-N 445.397 4.832 30 40 IJEB Cc1sc(NC(=O)COC(=O)c2cc(-c3ccc(C=O)o3)ccc2Cl)c(C#N)c1C 409182166 IRXLGIXQPISQKI-UHFFFAOYSA-N 442.880 4.758 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC)c2ccccc12 409297339 WGLMMYWVTVNHIV-UHFFFAOYSA-N 437.341 4.887 30 40 IJEB O=C(Nc1cccc(C#Cc2ccccc2)c1)N1CCC[C@H](c2nnc3n2CCCCC3)C1 539181984 KDUHWNMFOMNLQQ-QHCPKHFHSA-N 439.563 4.816 30 40 IJEB COc1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1C 1531224088 WJFLLYOXMBHIMO-FMCGGJTJSA-N 428.330 4.656 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1C 1477177 XHKXQLOLKXVBHZ-QHCPKHFHSA-N 446.478 4.706 30 40 IJEB Cc1cc(N(CCC#N)S(=O)(=O)c2ccccc2)ccc1/C=N/c1cccc(C(=O)O)c1 1628903 RFEQBEGCDZLDSC-YZSQISJMSA-N 447.516 4.553 30 40 IJEB CCn1c2ccccc2c2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc21 2775851 KUADFPKGBHZSLW-UHFFFAOYSA-N 448.577 4.542 30 40 IJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1 3278781 JFWGSDSEETWASJ-UHFFFAOYSA-N 442.972 4.990 30 40 IJEB Cc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)c(C)c1 16037444 WQPKITSKVGYYQI-GSDHBNRESA-N 430.511 4.983 30 40 IJEB Cc1cccc(C[C@H]2S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)C2=O)c1 28293830 MWZFPVFXYQBUNG-XHSKXDHISA-N 444.516 4.984 30 40 IJEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)CSc3ccc(Cl)cc3)c2C#N)C1 95946954 LFODIRNORFMLKG-LBPRGKRZSA-N 434.970 4.672 30 40 IJEB O=C(/N=C1/N=C2C=CC(Cl)=CN2Cc2ccccc21)c1ccc(Cl)c([N+](=O)[O-])c1 103436846 ROBRCIVCCTVDLR-LYBHJNIJSA-N 427.247 4.699 30 40 IJEB COC(=O)C1=C(C)N(c2ccc(C)c(C)c2)/C(=C/c2ccc(Br)cc2)C1=O 408725034 IJQHNDZVPIHZSH-XDHOZWIPSA-N 426.310 4.943 30 40 IJEB COc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1ccccc1 409126858 PMCCKZTWPMJEGE-UHFFFAOYSA-N 441.487 4.630 30 40 IJEB COc1cc(/C=N\N2C(=O)CSC2=S)ccc1OCc1ccc(Cl)cc1Cl 409343319 GOOJDTJWASZDLW-WNFQYIGGSA-N 441.361 4.775 30 40 IJEB CC(=O)[C@@]1(O)CC[C@H]2C3=C(C(=C4C=CC(=[N+](C)C)C=C4)C[C@@]21C)C1=C(C=C(O)CC1)CC3 1560407471 GSOAYKDYRKXXJD-MYKRZTLLSA-O 432.584 4.885 30 40 IJEB C=CCn1c(NC(=O)c2ccco2)c(C(=O)OCCCCC)c2nc3ccccc3nc21 2279441 SSFONFOFLCEKPT-UHFFFAOYSA-N 432.480 4.963 30 40 IJEB CC(C)Oc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9046735 ZXXKEMOVBCQALU-QHCPKHFHSA-N 446.478 4.786 30 40 IJEB Cc1csc([C@H](C#N)C(=O)CSc2nc(-c3ccccc3)c3c(C)cc(C)nn23)n1 9366870 TVWKDPGYJINBMX-QGZVFWFLSA-N 433.562 4.747 30 40 IJEB Cc1cccc(Cc2cnc(NC(=O)CCc3c(C)nn(CCC#N)c3C)s2)c1Cl 12914778 XWAULZBHUSVOKV-UHFFFAOYSA-N 441.988 4.994 30 40 IJEB C/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1 13303217 FZEKHZXQZJBWSQ-XQNSMLJCSA-N 436.424 4.797 30 40 IJEB O=C(c1cccc(N2C(=O)c3ccccc3C2=O)c1)N1CCCS/C1=N\c1ccccc1 16043614 ZAMJSCFKDLACGF-QPLCGJKRSA-N 441.512 4.754 30 40 IJEB CC(C)COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c1 17095594 VIRNUDCTILKHCF-CQSZACIVSA-N 427.595 4.906 30 40 IJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(C)s1 18207512 FWVIINUWSYXLNM-NYHFZMIOSA-N 443.590 4.669 30 40 IJEB O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2c1ccc(O)c2CN1CCCCC1 20647698 NWBDYRLOFJHHAT-JMIUGGIZSA-N 427.884 4.514 30 40 IJEB biogenic COc1cc(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)c([N+](=O)[O-])cc1OC(F)F 36834933 FBGZBCFVEYFWKO-RMKNXTFCSA-N 449.410 4.631 30 40 IJEB O=C1C(SCc2ccccc2)=C/C(=N/S(=O)(=O)c2cccs2)c2ccccc21 100919035 PLOWCQZRCWXEHY-PYCFMQQDSA-N 425.556 4.940 30 40 IJEB CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/Nc1sc2c(c1C#N)CCCC2 101114209 MWNIZSOBRFMPNK-GZTJUZNOSA-N 441.354 4.980 30 40 IJEB CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(OC)cc2)NC1=O 408757695 BQZLCRYXRZLTEN-BOPFTXTBSA-N 433.327 4.748 30 40 IJEB C=CCOc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OCC 408932756 ZBFHYDKPOUFQKE-LFVJCYFKSA-N 445.357 5.000 30 40 IJEB CCCN1C(=O)/C(=C/c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N/c1ccc(Cl)cc1 409078513 ICPKJYFQHSOUQT-XAEZOWLJSA-N 447.900 4.976 30 40 IJEB C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@](C)(CC)OC3 1813626 GJKYNBVLLYVQCA-JOCHJYFZSA-N 428.579 4.975 30 40 IJEB COc1ccc(NC2=C(C(C)=O)[C@@H](c3ccc(Cl)cc3)[C@@H](C(C)=O)[C@](C)(O)C2)cc1 6074047 KZAFXHLVGZUMSI-WXFUMESZSA-N 427.928 4.747 30 40 IJEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@@H]1c1ccc(F)cc1 9427087 GPDIZQXDKLQCPZ-HXUWFJFHSA-N 436.512 4.728 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nnc1-c1ccccc1OC 9549237 IXWYVSBJZNPYGT-SJORKVTESA-N 434.565 4.598 30 40 IJEB CCOc1ccccc1Nc1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)s1 9664271 RQKVHDQFVNRNIM-UHFFFAOYSA-N 445.957 4.936 30 40 IJEB O=[N+]([O-])c1ccc(Cl)c(/C=N\N2CCN(C3c4ccccc4-c4ccccc43)CC2)c1 12465291 IWGKZMLRJNEDEM-QQXSKIMKSA-N 432.911 4.970 30 40 IJEB CCOc1cc(/C=C/C(=O)c2ccc(C)cc2)cc(Br)c1OCC(=O)N(C)C 13140799 KCOFLIIZYXLSPL-DHZHZOJOSA-N 446.341 4.519 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(C)cc2)cc1Cl 16733238 GKWJDDHHGOFQTN-NRFANRHFSA-N 443.927 4.662 30 40 IJEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN(C)Cc3ccccc3)C2=O)c(OC)c1 20649438 BZSYPDXVCXQZAA-CFRMEGHHSA-N 431.488 4.658 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(Cl)c2)nnc1-c1ccc(OC)cc1 21962102 NABIFSBYSMBFJZ-UHFFFAOYSA-N 428.945 4.832 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@H]12 61992829 YNCPTBSBAATVIL-BBPVLXATSA-N 429.004 4.776 30 40 IJEB biogenic COC(=O)[C@@H](NC(=O)c1ccc(/N=C\c2ccccc2O)cc1)C12CC3CC(CC(C3)C1)C2 100845858 CWYHILHPMCLADW-LPPAQDPDSA-N 446.547 4.631 30 40 IJEB Oc1c(Br)cc(Br)cc1/C=N/Nc1ccc(C(F)(F)F)cn1 409068469 ROXSFIWNPQAPDL-DENHBWNVSA-N 439.029 4.777 30 40 IJEB CCOc1cc(/C=N/c2sc3c(c2C#N)CCCC3)ccc1OCC(=O)N1CCCC1 409150123 AHGPEZQFJLMFQW-CVKSISIWSA-N 437.565 4.649 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Cl)c1 409321191 DXIVOOLDOQDKPX-UHFFFAOYSA-N 434.721 4.743 30 40 IJEB Cc1ccc(C(=O)N[C@@H](Nc2sc3c(c2C#N)CCC3)C(Cl)(Cl)Cl)cc1 2672803 ZVUPPJMEJLMPFX-KRWDZBQOSA-N 428.772 4.955 30 40 IJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCC3)nnc1C1CCCCC1 3348510 LGLRXFZTCUGKRD-UHFFFAOYSA-N 427.599 4.664 30 40 IJEB C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2Cc2ccco2)c1C 3372228 UDCXXZMMDNVVIH-UHFFFAOYSA-N 433.533 4.617 30 40 IJEB Cc1c(Cl)cccc1NC(=O)CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(=O)[nH]1 28616574 YSUWODDHSSPHAV-UHFFFAOYSA-N 445.331 4.655 30 40 IJEB O=[N+]([O-])c1ccc(-c2cs/c(=N\N=C\c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 100053732 MSZAVJVUUUFGQX-NFRIGNNNSA-N 444.472 4.778 30 40 IJEB C=CCOc1ccc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)cc1OC 408631980 CAGKEWAERQFRNW-PDGQHHTCSA-N 443.912 4.916 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(I)o3)S2)cc1Cl 408738979 QTCONOJODCMLIX-GHXNOFRVSA-N 444.681 4.738 30 40 IJEB CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(C(=O)OC)c(Cl)c3)c2C)C(=O)N1CC 408857301 LTSWATWDMKWXFV-WSMIJMPASA-N 445.972 4.846 30 40 IJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)cc1 408915346 XRPCBXAZGRMUCM-MDIFQPDJSA-N 438.549 4.949 30 40 IJEB COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1OC 8695507 YWQIWEBEMACHPT-PCLIKHOPSA-N 441.495 4.822 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CC=CCC2)C1 19015727 NRTULSFJPFKBGJ-RBISFHTESA-N 443.591 4.558 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)C2CCCCC2)CC1 72345249 NRSXWYCICBZALF-UHFFFAOYSA-N 445.607 4.782 30 40 IJEB CCCCCCCCCCOC(=O)C[N+](C)(C)CCCNC(=O)C(Cl)(Cl)Cl 100705446 ZROQMIZKISXHPI-UHFFFAOYSA-O 446.867 4.623 30 40 IJEB C=CCN(c1ccc(C(=O)N[C@@H](C)c2cc(C(C)C)c(OC)cc2C)cc1)S(C)(=O)=O 223300075 MTVXABIVVVMZQC-SFHVURJKSA-N 444.597 4.570 30 40 IJEB CCOc1cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)ccc1OCc1ccccc1C#N 409020279 NLLFADGVXFNJHH-HYARGMPZSA-N 439.471 4.633 30 40 IJEB C#CCOc1c(Br)cc(Br)cc1/C=N/c1ccc([N+](=O)[O-])cc1 409045802 IBRYAFDCSAZKDG-VXLYETTFSA-N 438.075 4.882 30 40 IJEB C=CCn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 409099750 SLOOBPVAKUTBPR-RVDMUPIBSA-N 440.286 4.801 30 40 IJEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc23)cc1 2335828 SRTFQIHOIKQBCY-DHRITJCHSA-N 426.505 4.671 30 40 IJEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)cc1 2399701 IVDWNGJZGILLIK-FQEVSTJZSA-N 430.485 4.873 30 40 IJEB COCCN1C(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2C)S/C1=N\c1ccccc1C 3591487 IOQNREOOOIMXAI-IPQBESIJSA-N 445.972 4.564 30 40 IJEB CC/N=C1/S/C(=C\c2ccc(OCCOc3ccccc3)c(OCC)c2)C(=O)N1CC 8496671 JIMMDGAROLUHEK-WFXBMRRRSA-N 440.565 4.855 30 40 IJEB COc1ccc(C(=O)Oc2ccc(F)cc2C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1 8830120 GMTBAMFJVQMOIG-NYYWCZLTSA-N 436.435 4.967 30 40 IJEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(Nc2c(C)cccc2C)s1 9284678 ASLLPIJTSCEXDE-UHFFFAOYSA-N 445.595 4.883 30 40 IJEB COc1ccc(N/C(S)=C(/C(=O)c2ccc(OC(F)F)cc2)[n+]2ccccc2)cc1 9403315 FTGQXMGJNIOQRS-UHFFFAOYSA-O 429.468 4.635 30 40 IJEB Cc1c(C#N)c(NC(=O)COc2ccc(Br)cc2F)n(Cc2ccco2)c1C 9587498 NPMVXUXKUYYPRN-UHFFFAOYSA-N 446.276 4.537 30 40 IJEB N#Cc1c(NC(=O)COC(=O)CCc2nc3ccccc3s2)sc2c1CCCCC2 9714008 DBORWKYDTKDQRN-UHFFFAOYSA-N 439.562 4.613 30 40 IJEB COc1cc(/C=C2\S/C(=N\c3cc(Cl)cc(Cl)c3)NC2=O)cc(OC)c1OC 17196547 TZGSTVSNYUUBMO-SOFYXZRVSA-N 439.320 4.911 30 40 IJEB CCOC(=O)c1ccc(/N=C/c2cc(Br)c(I)o2)cc1 59105225 MGHQBSRLNSQRQP-CAOOACKPSA-N 448.054 4.574 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)c(OC)c1 102600986 DHUIWXSOQHLXHC-ZHHPLPSFSA-N 429.472 4.639 30 40 IJEB C=CCOc1c(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cccc1OC 408536064 XRHBHRREWJWSAG-UNOMPAQXSA-N 443.908 4.833 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)c1 408616752 AVEDJUDCVWDHCE-UHFFFAOYSA-N 436.533 4.921 30 40 IJEB CCOC(=O)Cn1cc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)c2ccccc21 408754269 JUHLMSBSBBTOFS-BKUYFWCQSA-N 433.533 4.658 30 40 IJEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2ccc(Cl)cc2)NC1=O 409107285 QPSFUFDTIDPDMH-NDENLUEZSA-N 443.956 4.849 30 40 IJEB C=CCn1c(=O)c2ccccc2n2c(SCc3csc(-c4ccccc4)n3)nnc12 3251794 WIIWEMLARZLCGC-UHFFFAOYSA-N 431.546 4.646 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1Cl 9123631 FMCHUKOOOBUKPO-JOCHJYFZSA-N 448.906 4.912 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Nc2ncc(C)s2)ccc1Cl 12909934 QEBPWKCQUDPLFA-UHFFFAOYSA-N 447.969 4.739 30 40 IJEB C=CCN(Cc1cccs1)C(=O)C1CCN(C(=O)c2ccc(Br)cc2)CC1 14167383 QDBUERRTDURPIX-UHFFFAOYSA-N 447.398 4.578 30 40 IJEB Cc1cc(C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)c(C)n1CCC1=CCCCC1 23516608 YRKJRFHZMRTWJG-UHFFFAOYSA-N 447.535 4.887 30 40 IJEB N#C[C@H](c1nc2ccccc2nc1NC1CCCC1)S(=O)(=O)c1ccc(Cl)cc1 32765198 IDPBRJNRWNGHIK-LJQANCHMSA-N 426.929 4.676 30 40 IJEB O=C(COc1ccccc1/C=C1/SC(=Nc2ccc(F)cc2)NC1=O)Nc1ccccc1 408964486 HEVNBOBSKBKVLT-KGENOOAVSA-N 447.491 4.735 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Cl)c2)C1=O 409136114 SGUYCLDNCAWBTC-LICLKQGHSA-N 448.262 4.559 30 40 IJEB C=CCn1c(SCC(=O)N(C(C)C)C(C)C)nc2sc3c(c2c1=O)CC[C@@H](C)C3 3458703 SBIOSBWVDKXONB-OAHLLOKOSA-N 433.643 4.506 30 40 IJEB CCOC(=O)c1sc2nccc(OC)c2c1N/C=N/OCc1ccc(F)cc1Cl 8733630 FMWAZBSOSOPILX-UHFFFAOYSA-N 437.880 4.846 30 40 IJEB CCSC1(SCC)N=C(N)[C@@]2(C#N)[C@@H](c3ccccc3)NC3=C(CCCC3)[C@@]12C#N 9435886 DBPSOLXCJHKVCD-CEMLEFRQSA-N 437.638 4.710 30 40 IJEB O/N=C1/C[C@H](Sc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2)[C@H]2CO[C@@H]1O2 15240715 CRCGPAKBIIZFSD-UXHRZBOJSA-N 447.438 4.752 30 40 IJEB CCC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(NC)s3)c2C#N)C1 17979867 ITTOGULVHRPMQG-LLVKDONJSA-N 435.644 4.785 30 40 IJEB CCOc1ccc(CCNC2=C(C(=O)CC)C(=O)C[C@@H](c3ccccc3)C2)cc1OCC 100140128 QAJYVGWVBSOFQS-NRFANRHFSA-N 435.564 4.996 30 40 IJEB CC1=CC(=O)[C@H](C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)C(=O)O1 102500520 YYHYZBVZMKVALE-LCJITAHGSA-N 438.439 4.514 30 40 IJEB COc1cc(C#N)cc(I)c1OCc1cccc(Br)c1 226325980 WGSCEEMIFLKRRG-UHFFFAOYSA-N 444.066 4.513 30 40 IJEB C=CCN1C(=O)S/C(=C\c2cn(Cc3cccc(C(=O)OC)c3)c3ccccc23)C1=O 408542607 MNALGNIQBQIUIU-BKUYFWCQSA-N 432.501 4.699 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3ccccc3)c2)c1 408617205 IRQFCXRLJPYNIH-UHFFFAOYSA-N 442.924 4.958 30 40 IJEB CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1 409068088 FQGWZCAOWVWZCO-UHFFFAOYSA-N 437.536 4.553 30 40 IJEB C=CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409290345 SGBFLZBPGGXYRK-UHFFFAOYSA-N 432.480 4.799 30 40 IJEB N#Cc1ccc(N2CC[C@H](C(=O)N3CC=C(c4ccccc4C(F)(F)F)CC3)C2)c(F)c1 1265871209 IFQJFWWIDGLEAZ-SFHVURJKSA-N 443.444 4.858 30 40 IJEB N#Cc1c(C(F)(F)F)cc(-c2ccncc2)nc1SCC(=O)c1ccc2c(c1)OCO2 1278119 YNAQSRQWEZQLLD-UHFFFAOYSA-N 443.406 4.738 30 40 IJEB CC(=O)C1=C(c2ccc(C)c(C)c2)N(C(C)=O)n2c(nnc2-c2ccc(Cl)cc2)S1 8601764 QPQBNDJLZAPOBS-UHFFFAOYSA-N 438.940 4.763 30 40 IJEB C=C(C)COc1ccc2c(C)c(CC(=O)Nc3cc(C)nn3-c3ccccc3)c(=O)oc2c1 8990705 LJLWBANZEFUXKL-UHFFFAOYSA-N 443.503 4.732 30 40 IJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9271503 ZCSZKSUPYCNCTL-HSZRJFAPSA-N 446.478 4.788 30 40 IJEB COc1cc(/C=C2\Oc3cc(OC(=O)c4ccccc4C)ccc3C2=O)cc(OC)c1OC 11869048 XQOZMCYVRLOQRI-NHDPSOOVSA-N 446.455 4.856 30 40 IJEB biogenic CCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cccc(C(F)(F)F)c1 12464236 SJTBBFFXPNZHJD-NMLDKSGZSA-N 439.434 4.825 30 40 IJEB CC1=C(C(=O)c2ccccc2)[C@H](c2ccc(N3CCC(c4ccccc4)=N3)cc2)NC(=O)N1 12549776 PKGTYGCMZLVVTE-VWLOTQADSA-N 436.515 4.812 30 40 IJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccccc1CC 14133382 BRCHLKBEKOQZKS-UHFFFAOYSA-N 436.581 4.899 30 40 IJEB Cc1ccc(N2C(=O)/C(=N/Nc3ccccc3Cl)C(=O)N(c3ccccc3)C2=S)cc1 16978608 CHRMKTKARWAPPM-LHLOQNFPSA-N 448.935 4.781 30 40 IJEB C=CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(CC)CC)cc1 20231576 MCHNPGSVBDNDHM-XMMPIXPASA-N 448.563 4.562 30 40 IJEB C=CCn1c(SCC(=O)N2CCC[C@@H]2c2cccs2)nc2cc(Cl)ccc2c1=O 21846948 DAZHHWFILDQBSK-QGZVFWFLSA-N 445.997 4.753 30 40 IJEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)cc1 24613761 OMCSFZXAGWJZHT-UHFFFAOYSA-N 442.924 4.958 30 40 IJEB CN1CCC[C@H](COC(=O)Cc2ccc(OCC#N)cc2)[C@@H]1c1ccc(C(F)(F)F)cc1 83877862 FRWBENNIVCMOIL-XXBNENTESA-N 446.469 4.777 30 40 IJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 102882912 BNKGMXORMSBJJE-XGALWYBDSA-N 425.912 4.503 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2cc(Cl)ccc2Cl)o1 408876620 PKJMXLNVWDCRHV-BISJRSAGSA-N 427.287 4.640 30 40 IJEB COC(=O)c1ccc(C)c(/N=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)c1 408965094 GLFLXYYKOBHUST-VULFUBBASA-N 433.460 4.818 30 40 IJEB C#CCOc1c(I)cc(CNc2ccc(Cl)cc2)cc1OC 409183495 UDBANXXLTSTTDA-UHFFFAOYSA-N 427.669 4.577 30 40 IJEB CCOC(=O)Cc1csc(S[C@H](C)C(=O)/C=C2/N(C)c3ccccc3C2(C)C)n1 11387824 UIOZMFBMLUMOFD-ONDHQXCVSA-N 430.595 4.610 30 40 IJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc2ccccc12 14091848 CQOBXGITCCBGOV-UHFFFAOYSA-N 444.560 4.948 30 40 IJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cc(C)ccc1C 14133366 HLEFSBWYRYWNPT-UHFFFAOYSA-N 436.581 4.953 30 40 IJEB CCOc1cc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc([N+](=O)[O-])c1O 16688279 RSOFZTXOERYTOV-ZXKDJJQISA-N 441.259 4.720 30 40 IJEB Cc1cc(C)c2nc(N/C(=N/C(=O)c3ccccc3)NC(=O)c3ccccc3)nc(C)c2c1 17920944 ASTWLHJVRDFWOC-UHFFFAOYSA-N 437.503 4.593 30 40 IJEB O=C1/C(=C/c2ccc(Br)cc2)Oc2c1ccc1c2CN(Cc2ccccn2)CO1 20649453 NOQJVZOGTNCTJX-NHDPSOOVSA-N 449.304 4.812 30 40 IJEB Cc1cc(Oc2ncccc2C#N)ccc1NC(=O)CCc1nc(-c2ccsc2)no1 32912903 MLFFUMBHUWLQAU-UHFFFAOYSA-N 431.477 4.737 30 40 IJEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(F)cc2)cc1 44859013 MFUCBIOQMKTJRN-HSZRJFAPSA-N 446.482 4.695 30 40 IJEB CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 66088826 HJKJCTRNRMHHIU-QFIPXVFZSA-N 431.492 4.838 30 40 IJEB NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCc1c[nH]c2ccccc12 170179726 FDXCBHHUFZROHW-UHFFFAOYSA-N 434.952 4.700 30 40 IJEB C=CCN(c1ccc(C(=O)N[C@@H](CC)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 224376852 JPVZKBHNBPVNKM-DEOSSOPVSA-N 434.561 4.949 30 40 IJEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O 408813653 NRLPJSJHEVLCOY-XSFVSMFZSA-N 432.863 4.724 30 40 IJEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2cc(Cl)ccc2c(=O)n1C1CCCCC1 3450604 XGMPSGJJJPZWRU-JOCHJYFZSA-N 447.004 4.702 30 40 IJEB CCOc1ccc(N/C(S)=C(/C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2cccc(C)c2)cc1 9373448 PUQBLQRVCOGOQN-UHFFFAOYSA-O 436.513 4.640 30 40 IJEB COc1ccc([C@@H]2[C@@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1 9761294 VWWSMYMZMDQXSH-CYXNTTPDSA-N 431.495 4.979 30 40 IJEB CCOc1ccc(NS(=O)(=O)c2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2)cc1 12040073 XEGILWRJWDZWOI-PXLXIMEGSA-N 425.466 4.545 30 40 IJEB CN(C)N1C(=O)C[C@H](c2ccccc2C(F)(F)F)C2=C1C[C@H](c1ccccc1)CC2=O 12413963 IPGLIEZMJKUHKI-FUHWJXTLSA-N 428.454 4.899 30 40 IJEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3cccc(F)c3)c([N+](=O)[O-])c2)c(C)c1 12529342 QRJKDKOAINVUGP-YDZHTSKRSA-N 442.472 4.598 30 40 IJEB CCC(=O)C1=C(c2ccc(Cl)cc2)N(C(=O)CC)n2c(nnc2-c2ccccc2)S1 27300139 LWLKTDITNUDUJT-UHFFFAOYSA-N 438.940 4.927 30 40 IJEB N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1cccc(C(F)(F)F)c1)OCO3 35314946 XWPZKXHMLIOGKI-UHFFFAOYSA-N 431.395 4.585 30 40 IJEB CCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)c(F)c3)o2)cc1 48252877 XHXTVAAXSJTQQH-DHZHZOJOSA-N 449.478 4.995 30 40 IJEB CN(C)c1ccc(/C=N\Nc2nc3sc4c(c3c(=O)n2C2CCCCC2)CCC4)cc1 96448562 QLKWXINIEMDSJO-MYYYXRDXSA-N 435.597 4.964 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)c(Cl)c2)o1 102803384 JPZBIHGQCMPGHB-WOOAAIBNSA-N 443.286 4.912 30 40 IJEB N#Cc1ccccc1COc1ccc2ccccc2c1C=Nn1c(O)nc2ccccc2c1=O 254759492 RYOULFACSPUFFL-UHFFFAOYSA-N 446.466 4.588 30 40 IJEB Cc1ccc(C(=O)N2C[C@H](C)C[C@@H](C)C2)cc1NC(=O)c1cnc(C(F)(F)F)c(C#N)c1 559137190 DQFMSYUPRUBLNE-ZIAGYGMSSA-N 444.457 4.651 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)[C@@H]1C[C@@H]31 1529320706 PKJMXLNVWDCRHV-YRNNHBIUSA-N 427.287 4.640 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(C)c2ccccc12 1531258914 ODRKFJKFZGTSOE-ZMOGYAJESA-N 437.341 4.876 30 40 IJEB CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@@H]1N(O)C(=O)Nc1ccccc1 1241711 IESPFPXQTHMWEY-ZMPUUUETSA-N 439.566 4.864 30 40 IJEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCC4)n2)cc1 8451128 ZAEIQNTXVWJMJZ-UHFFFAOYSA-N 446.557 4.782 30 40 IJEB CN(CCC#N)c1ccc(CNCCSc2ncc(C(F)(F)F)cc2Cl)cc1 8707030 BNXUPXAUCWYUOR-UHFFFAOYSA-N 428.911 4.986 30 40 IJEB C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)c1 8827400 FDXFVVSIYPWKFQ-FQEVSTJZSA-N 430.485 4.873 30 40 IJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)sc1C 8902341 AZPKZMFFZUWTAR-SFHVURJKSA-N 426.444 4.821 30 40 IJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc3ccccc23)s1 9085927 TXWFDZHNVYVDCR-FQEVSTJZSA-N 445.475 4.922 30 40 IJEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CNCCC(=O)OC 12660240 YZOYYAGAGOZILB-UQNNCVIOSA-N 445.600 4.817 30 40 IJEB biogenic CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19643506 ZHJYQTXRGPQHTK-KBMIEXCESA-N 445.515 4.729 30 40 IJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cc(C)cc(C)c2)cc1 20235154 WBLVEBWFBYQMTQ-UHFFFAOYSA-N 447.560 4.512 30 40 IJEB CCCN1CC=C2C(C)=C(N)C(C#N)(C#N)[C@@H](c3ccc(OC(C)C)c(OCC)c3)[C@H]2C1 95481012 BZHILYJWICFEAY-URXFXBBRSA-N 434.584 4.504 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nncs3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 104185312 NWPZJKBQMUZBSZ-LFVOPCPISA-N 433.533 4.770 30 40 IJEB N#Cc1ccc(S(=O)(=O)Nc2ccc(-c3csc(Nc4cccnc4)n3)cc2)cc1 208006830 DTBYRSFBHCGZRB-UHFFFAOYSA-N 433.518 4.621 30 40 IJEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223360581 HVWDWOQHXBHANS-RUZDIDTESA-N 432.951 4.955 30 40 IJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N[C@H](C)c1ccccc1 3286803 WUPHLPACTCKDNU-GOSISDBHSA-N 436.581 4.575 30 40 IJEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)cc1C 9459392 BGRSSKPYOBDICT-RWPZCVJISA-N 434.503 4.918 30 40 IJEB N#Cc1ccccc1OCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 14907706 YQTJUNYAFAEQBE-UHFFFAOYSA-N 439.393 4.847 30 40 IJEB CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\NC(=O)Nc1sc2c(c1C#N)CCCC2 19596829 PORHUDKURQQBAT-BOPFTXTBSA-N 439.928 4.580 30 40 IJEB COc1cc(C(=O)Nc2ccc(Oc3ncccc3C#N)cc2C)ccc1OC(F)F 32912906 LPNZLMDEWLVQIW-UHFFFAOYSA-N 425.391 4.916 30 40 IJEB COc1ccc(/N=C2\C(=O)N(CN3CCC(C)CC3)c3ccc(Br)cc32)cc1 33766372 QMOQTGFTSMUNDS-FLFQWRMESA-N 442.357 4.615 30 40 IJEB CCCCOc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCO4)cc1 35288936 LSZXZISKDYNVJE-UHFFFAOYSA-N 435.505 4.745 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)c2ccccn2)C1 72391207 UYQMRXPKTXVZDB-SANMLTNESA-N 445.588 4.577 30 40 IJEB C=CCN(Cc1ccc(C(=O)N(C)c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 224479861 RWGKZUWFPSLFHB-UHFFFAOYSA-N 434.561 4.649 30 40 IJEB CCCCCOc1ccc(C(=O)Oc2ccc(C=[N+]=C3C=CC(=C=NS)C=C3)cc2)cc1 409415756 NWKRVRPYVQWBSX-UHFFFAOYSA-O 445.564 4.969 30 40 IJEB CCOc1ccc(-n2c(Sc3ccc(C#N)cn3)nc3sc4c(c3c2=O)CCC4)cc1 12737243 XZQOZYHYNGMBDO-UHFFFAOYSA-N 446.557 4.752 30 40 IJEB O=C1C[C@@H](c2ccc(OCc3cccc(F)c3)cc2)C2=C(O1)C(=O)c1ccccc1C2=O 20745126 GMBVWCPYGIYDHX-NRFANRHFSA-N 428.415 4.769 30 40 IJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccccc1F 30823043 VHCLARNODXQKQK-AREMUKBSSA-N 445.494 4.715 30 40 IJEB CC1=C[C@@H](CNC(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1 30882042 BYIKWNLCUOFOJZ-GSDHBNRESA-N 443.591 4.849 30 40 IJEB biogenic,in-vitro Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102369365 RMFMILGTAWRSEC-MOBKVPTQSA-N 432.476 4.705 30 40 IJEB O=[N+]([O-])c1ccc(/C=N/C(/N=C/c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1 103676088 QZVYSEWLBUKSNA-MSKUYSOUSA-N 433.380 4.648 30 40 IJEB COc1ccc(-c2cc(C(F)(F)F)nc(N/N=C/c3ccc(F)s3)n2)cc1OC 252481111 CHVJPRLCPYMPLU-NUGSKGIGSA-N 426.395 4.826 30 40 IJEB C#CCOc1ccc2ccccc2c1/C=C1\S[C](Nc2cc(C)ccc2OC)NC1=O 408806851 BZSZEELFKWDXGN-UHFFFAOYSA-N 429.521 4.932 30 40 IJEB CCOC(=O)C1=C(NC(=O)c2ccccc2)S/C(=C\c2cccc3ccccc23)C1=O 409054329 UUJOVAROARKLEP-HKWRFOASSA-N 429.497 4.701 30 40 IJEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1OS(=O)(=O)c1ccccc1 409063965 FJZVLGRDLMDFRX-PXLXIMEGSA-N 426.450 4.512 30 40 IJEB COc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1 409287178 ZAIFULWUGDPARI-UHFFFAOYSA-N 425.444 4.709 30 40 IJEB C=C[C@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@H](CO)NC(=O)[C@H](C(C)C)N2C 3873178 KISDGNGREAJPQR-ZBKJKTKLSA-N 437.628 4.852 30 40 IJEB biogenic,in-vitro COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3nc(C)co3)n2)cc1 8666258 AKDNRSWTYQHZQM-UHFFFAOYSA-N 448.426 4.675 30 40 IJEB C=CCSc1nnc(Cn2c(=O)sc3ccccc32)n1-c1cccc(C(F)(F)F)c1 9382935 DGLGGASDXWPJNW-UHFFFAOYSA-N 448.495 4.989 30 40 IJEB Cc1ccc(N(CCC#N)C(=O)COC(=O)c2ccc(OCc3ccccc3)cc2)cc1 13148303 OWQOSNVXQKFZKK-UHFFFAOYSA-N 428.488 4.678 30 40 IJEB Cc1c(Cl)c(C)c(/C=N/CCNc2ccc([N+](=O)[O-])cc2)c(O)c1Br 16249244 VYPZJEONUMIDQM-AWQFTUOYSA-N 426.698 4.864 30 40 IJEB CCOc1ccc(Oc2c(/C=N\NC(=S)NC(C)C)c(C)nn2-c2ccccc2)cc1 33421909 JTMYWNVETSLBCQ-IWIPYMOSSA-N 437.569 4.578 30 40 IJEB C=CCn1c(COc2ccccc2F)nnc1Sc1ncnc2cc(Cl)ccc12 40050783 FPQGRLXTJFFKDG-UHFFFAOYSA-N 427.892 4.930 30 40 IJEB CCCOc1c(/C=C/C(=O)c2ccc(SCC(=O)O)c(OC)c2)cccc1OCC 58161786 BCQWJGJUMVGUIM-PKNBQFBNSA-N 430.522 4.956 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCc2ccccc2)cc1 104114414 NNPMODGESVDNNE-NXLSWJSLSA-N 427.500 4.668 30 40 IJEB CCOc1cc(/C=C2/SC(=Nc3ccc(Br)cc3)NC2=O)ccc1OC 408754551 WFJBUTGIVQYXKJ-GZTJUZNOSA-N 433.327 4.748 30 40 IJEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3C)c2C)SC1=S 408808009 CSLNYGHLJQSUKP-UNOMPAQXSA-N 426.563 4.576 30 40 IJEB COc1ccc(OC)c(COc2ccc(-c3c(C#N)c(N)nc4c3CCCC4)cc2OC)c1 408986626 RPJABTCYIXBMIE-UHFFFAOYSA-N 445.519 4.686 30 40 IJEB COc1cc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 726501 CSTXPNHRQULPID-HSZRJFAPSA-N 439.552 4.881 30 40 IJEB C=C(C)Cn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccncc1 16788648 NIGFHPYJYMZMSX-UHFFFAOYSA-N 434.352 4.954 30 40 IJEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccccc2)cc1OCC 408573056 SHEMLEBYSLPHGO-NRFANRHFSA-N 440.525 4.649 30 40 IJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2cccn2Cc2ccccc2[N+](=O)[O-])C1=O 409366909 XBAMVRIDTUSYRI-CIAFOILYSA-N 444.472 4.553 30 40 IJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(CC)cc1 2218541 BBUYYJHJJQPVRH-UHFFFAOYSA-N 442.972 4.990 30 40 IJEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1 9374177 UCHNAABKYBOVBS-HNAYVOBHSA-N 432.303 4.751 30 40 IJEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)n1 9466502 LURAKBNWXJWUIE-GOSISDBHSA-N 449.561 4.628 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2F)nnc1-c1ccccc1 9983863 JOLRWAZPEXLTAJ-UHFFFAOYSA-N 447.333 4.764 30 40 IJEB Cc1ccc(/C=N/n2c(-c3ccc(Br)cc3)cs/c2=N\C[C@@H]2CCCO2)o1 13112194 TUIYRTGTKHIZNR-FGBPCRROSA-N 446.370 4.842 30 40 IJEB O=C(O)c1ccc(N/N=C/c2ccc(OC(=O)c3cccc(Br)c3)cc2)cc1 13895320 CTCWLWRLCKTKKL-YDZHTSKRSA-N 439.265 4.813 30 40 IJEB CCC(CC)C(=O)/N=C(\NCCc1c[nH]c2ccc(Cl)cc12)Nc1nc(C)cc(C)n1 14671540 RZRMLPVKBAVNKJ-UHFFFAOYSA-N 440.979 4.791 30 40 IJEB Cc1ccc(NS(=O)(=O)c2ccc(N/N=C/c3ccccc3F)c([N+](=O)[O-])c2)c(C)c1 20755754 JXNPPULTYHGQLR-YDZHTSKRSA-N 442.472 4.598 30 40 IJEB COc1ccc(-c2nc(-c3cccc(NC(=O)c4cccc(C#N)c4)c3)no2)cc1OC 28304109 DEVMWLHJRWCNIM-UHFFFAOYSA-N 426.432 4.545 30 40 IJEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1cccc(O)c1 100505359 JNFRWTHMLBAFLT-QHQVFXOCSA-N 425.535 4.561 30 40 IJEB CCOc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1Cc1ccco1 102961543 ZXQMCOUEYUHWFX-LRJXLTTPSA-N 449.532 4.839 30 40 IJEB CCCCCCCCCCCCCCCCCCOC[C@H](O)CN(CCO)CCO 104209395 NPAFRUVKWZYHBA-RUZDIDTESA-N 431.702 4.912 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(CC)cc2)SC1=S 408578813 ZJYJINIETAHOLD-ZHZULCJRSA-N 438.574 4.654 30 40 IJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3ccc([N+](=O)[O-])cc3)S2)cc1 408955041 VLGYOSKZKNEWOU-XSFVSMFZSA-N 434.477 4.676 30 40 IJEB C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409131392 VQLNOGVWITVUAO-DEDYPNTBSA-N 438.911 4.735 30 40 IJEB COC(=O)c1ccc(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)c(C)c1 409187055 LLBZEJKIKHCQFV-VULFUBBASA-N 433.460 4.818 30 40 IJEB COc1ccc(/C=N/c2ccc3c(c2)c2nc4ccccc4nc2n3C)c(C(=O)O)c1OC 2254788 FQOVQYBSYYRYOW-LGJNPRDNSA-N 440.459 4.741 30 40 IJEB CCCOc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)cc1 9506972 YPAUVDKLPHWIOG-QFIPXVFZSA-N 448.475 4.563 30 40 IJEB CCN1C=C(C(=O)/C=C/c2ccc(Br)cc2)[C@@H](c2ccc(OC)cc2)NC1=O 12390451 UFASMALKCXKATE-JJMMYFGJSA-N 441.325 4.710 30 40 IJEB COc1ccc([C@@H]2CCCN2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1 14929512 SJUWTMVSXJHUAL-VWLOTQADSA-N 442.563 4.809 30 40 IJEB COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc3ccncc3)n2)cc1 18195964 FWQZVYRVFSOHSR-UHFFFAOYSA-N 444.438 4.773 30 40 IJEB N#C[C@H](C(=O)c1ccc(N2CCCCC2)cc1)c1nc(O)c2c3c(sc2n1)CCCC3 95456246 FCGDGZZLVSLTNL-GOSISDBHSA-N 432.549 4.756 30 40 IJEB COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc1 102789351 VARMMZSQFVVUGX-JXDROGBKSA-N 431.517 4.860 30 40 IJEB CC1(C)[C@H]2CC[C@]1(C)[C@H](OC(=O)C[N+](C)(C)CC(=O)O[C@H]1C[C@@H]3CC[C@]1(C)C3(C)C)C2 217389142 BCSKVRAVCGLWAX-RASIAVRHSA-N 434.641 4.579 30 40 IJEB O=C1NC(=O)N([C@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@@H]1C=Nc1ccc(/N=N\c2ccccc2)cc1 408532034 HXQOAQMYGCQCAF-GPRFFZMZSA-N 429.480 4.688 30 40 IJEB CCOCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Cl)S/C1=N/c1ccccc1 408928547 BZXOJXDBCAWLAJ-HTEZIOAISA-N 446.956 4.998 30 40 IJEB CN(C)c1ccc(/N=C/c2ccc(OC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)cc1 3088281 SNVLAOAKFYWCNH-OEAKJJBVSA-N 434.408 4.539 30 40 IJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3)ccc2O1 9354145 JFPFHUUEADDQED-XDHUDOTRSA-N 425.484 4.789 30 40 IJEB CCc1ccc([C@@H]2C(C(=O)c3cccc([N+](=O)[O-])c3)=C(O)C(=O)N2Cc2ccco2)cc1 9435225 VBMLOOALQPNQHY-OAQYLSRUSA-N 432.432 4.529 30 40 IJEB COc1ccc(-c2noc(CSc3nc(C)cc(C(F)(F)F)c3C#N)n2)cc1OC 10399224 LSRQIVBLZSKIDT-UHFFFAOYSA-N 436.415 4.640 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@@H](O)c1ccccc1 13843432 UASBIKYZZCBITA-SFHVURJKSA-N 449.363 4.583 30 40 IJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2CC)S/C1=N\c1ccc(C(C)=O)cc1 18098751 BONCMVSCQSMKKF-AGHKFTSRSA-N 435.549 4.598 30 40 IJEB COc1c2c(cc3c1[C@H](C#CCOc1ccc(-c4ccccc4)cc1)N(C)CC3)OCO2 20410540 YANGYWZWLZPSQB-QHCPKHFHSA-N 427.500 4.702 30 40 IJEB biogenic CC/N=C1\S/C(=C\c2cc(OC)c(O[C@@H](C)CC)cc2Br)C(=O)N1CC 59105267 SPCNTZMSMDHTPL-BYFCUMFYSA-N 441.391 4.947 30 40 IJEB O=C1C(Nc2cccc(C(F)(F)F)c2)=C(n2nnc3ccccc32)C(=O)c2ccccc21 100128038 LXADAEFMDHKHSL-UHFFFAOYSA-N 434.377 4.810 30 40 IJEB C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 224780872 HLHLAOPLEXIGRP-UHFFFAOYSA-N 438.505 4.864 30 40 IJEB CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@H](c3ccc(N(C)C)cc3)C[C@]21C 256430384 HKDLNTKNLJPAIY-WUCHXUMNSA-N 433.592 4.972 30 40 IJEB in-vitro CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1ccc(C(=O)O)cc1 408960691 NVJKPAJVGHZHTH-SNSRFIGSSA-N 435.549 4.999 30 40 IJEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1cn(CC#N)c2ccccc12 409033706 OXSGSXKAEWYNRT-JYRVWZFOSA-N 430.336 4.666 30 40 IJEB Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2N2CCCCCC2)c(=O)n(-c2ccccc2)n1C 4004551 XMLLJIHOGWMOSE-KOEQRZSOSA-N 433.512 4.524 30 40 IJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1 9244339 KTTLEQUNSTWBCJ-QFIPXVFZSA-N 448.544 4.956 30 40 IJEB CCOc1cc(/C=C/C(=O)c2cc3ccccc3o2)cc(Cl)c1OCC(=O)N(C)C 13055766 KLQINHLOYPSVMQ-MDZDMXLPSA-N 427.884 4.848 30 40 IJEB COc1ccc(OCc2nnc(/N=C(\O)c3ccc(CN4CCCCC4)cc3)s2)cc1 19556909 XQAAOZVEYLSKDR-UHFFFAOYSA-N 438.553 4.748 30 40 IJEB CCOc1ccccc1N1C(=O)C(O)=C(C(=O)C2CC2)[C@H]1c1ccc(Br)cc1 58306442 ILHMMYPDGWVBPU-LJQANCHMSA-N 442.309 4.727 30 40 IJEB C=CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(OC)cc2)NC1=O 408818698 OKWDUWGGKUSVNL-PDGQHHTCSA-N 445.338 4.914 30 40 IJEB COc1ccc2ccccc2c1C1C2=C(CCCC2=O)N(CCC(=O)O)C2=C1C(=O)CCC2 409071589 KKULMWMQCLKLMV-UHFFFAOYSA-N 445.515 4.737 30 40 IJEB COc1cc(/C=N/Nc2nc(-c3ccc(Br)cc3)cs2)ccc1OCC#N 409269444 BQEPSCBERJYQLN-SSDVNMTOSA-N 443.326 4.930 30 40 IJEB CCOc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1O 4017851 ATBWANLVTLIXNV-PCLIKHOPSA-N 441.495 4.909 30 40 IJEB FC(F)(F)c1ccccc1/C=N\n1cnnc1N/N=C/c1ccccc1C(F)(F)F 8853543 ROPPZJWHUVCTAO-VSELMVCWSA-N 426.324 4.644 30 40 IJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1 9404132 ICVPABTZUILJFY-UHFFFAOYSA-N 447.969 4.565 30 40 IJEB COc1ccc(Nc2nnc(SCC(=O)Nc3ccc(C#N)c(Cl)c3)s2)cc1 9507568 VODDMQUIAWNOFQ-UHFFFAOYSA-N 431.930 4.546 30 40 IJEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)c2ccc3ccccc3n2)cc1OC 12751431 PBRCEJZQXAMCOJ-NRFANRHFSA-N 432.520 4.630 30 40 IJEB CCOc1cc(C#N)cc(Br)c1OC(=O)c1cc(C)nc2cc(F)ccc12 31880139 GBQMKDAZYZUVDZ-UHFFFAOYSA-N 429.245 4.934 30 40 IJEB Cc1ccc(S(=O)(=O)n2ccc(C(=O)/C=C/c3cccc(OCCCC#N)c3)c2)cc1 84160450 XLTATGCKZLRYDK-FMIVXFBMSA-N 434.517 4.612 30 40 IJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102369359 RMFMILGTAWRSEC-HOGKFDNTSA-N 432.476 4.705 30 40 IJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2cccc3ccccc23)s1 102693533 VXZKNDCZJQQXBV-NHFXJNLRSA-N 445.475 4.765 30 40 IJEB COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C(=O)N2C)cc1 1012343 UGQSOSHHDWXVKT-XJJUFAKPSA-N 437.304 4.719 30 40 IJEB C=CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)C[C@@H](C(C)C)OC3 2216338 AWNXCMGFMHEDNW-SFHVURJKSA-N 440.590 4.716 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2cc(C)ccc2OC)c1 3567186 YBJAJUIGLFCFAF-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccccc2)C1=O 4936773 GTRWYNLHVZBXDV-DZRHBTRISA-N 425.554 4.728 30 40 IJEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc(Cl)c2)s1 9012257 GAJVLYFOTOBSKR-OAHLLOKOSA-N 443.937 4.696 30 40 IJEB CN(C)S(=O)(=O)c1ccc(C(=O)/C=C/c2csc(-c3ccc(Cl)cc3)n2)cc1 9508285 PKXJYPQXYOBAKN-FMIVXFBMSA-N 432.954 4.610 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)[nH]2)n(Cc2ccccc2)c1C 10217203 HBXUSHRNQSSOCL-UHFFFAOYSA-N 448.577 4.602 30 40 IJEB Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 12870752 FLCVPFHJPVPDPQ-WHVHPGTHSA-N 448.607 4.970 30 40 IJEB biogenic CC(C)(C)[C@H]1CCc2c(sc(NC(=O)CN3CCN(c4ccccc4)CC3)c2C#N)C1 14195046 JLZRRTDXXPQXAO-SFHVURJKSA-N 436.625 4.531 30 40 IJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2cccc3ccccc23)s1 27025996 MTCKKNUSYMIXOX-HXUWFJFHSA-N 427.485 4.783 30 40 IJEB C/C(=N\N(C)C)[C@@H](CN1CCCCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 31841672 HDETYUCEXZKION-ISFHRIJOSA-N 447.579 4.670 30 40 IJEB CCN1/C(=C2/S/C(=N\c3ncn[nH]3)N(c3cccc(C)c3)C2=O)Sc2ccccc21 100202024 OKVHBUQVYJLGOS-NEFZQGAXSA-N 434.550 4.682 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102532540 AMPUFZZAMWGBAY-AYWGPLOBSA-N 442.471 4.568 30 40 IJEB COc1ccc(Cl)cc1NC(=O)C[C@H]1S/C(=N\c2cc(C)ccc2C)N(C)C1=O 103713646 WZHOZDHZZNPKHM-GOTYSUTNSA-N 431.945 4.556 30 40 IJEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OCc1cccc2ccccc12 409063966 AYKQUGGCFAUINM-UHFFFAOYSA-N 446.499 4.885 30 40 IJEB CC(C)OC(=O)COc1cccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c1 409285924 XZOMIIHZNGUJGP-UHFFFAOYSA-N 447.535 4.657 30 40 IJEB COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CCC2)[C@@H]1c1ccccc1 714626 UFURXKHEKMHLRH-IBGZPJMESA-N 442.437 4.660 30 40 IJEB C=CCN1C(=O)[C@](O)(CC(=O)c2ccc(C(C)(C)C)cc2)c2cc(Br)ccc21 4171933 GKRQJVDNYQUVJA-QHCPKHFHSA-N 442.353 4.740 30 40 IJEB NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1ccc(OCc2ccc(Cl)cc2)cc1 6143458 HGECIEWVEUBDCN-UHFFFAOYSA-N 430.895 4.512 30 40 IJEB COC(=O)[C@@H](NC(=O)c1ccc(/N=C/c2ccccc2O)cc1)C12CC3CC(CC(C3)C1)C2 8385575 CWYHILHPMCLADW-NJZFWNLVSA-N 446.547 4.631 30 40 IJEB N#CCOc1ccc(Br)cc1/C=C1\S/C(=N/c2ccc(Cl)cc2)NC1=O 15931956 XITMCLJJMLTSDT-YBEGLDIGSA-N 448.729 4.896 30 40 IJEB C=CCc1cc(OC)c(O[C@H](C)[C@H](OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1 31156142 SITDJJDXDVFCAP-CMJOXMDJSA-N 430.497 4.521 30 40 IJEB biogenic,in-vitro Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)c(C)c1 33317857 FMPXUQNACDSAMJ-UHFFFAOYSA-N 442.588 4.859 30 40 IJEB CCc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(OC)cc4OC)CC3)c2c1 44167762 UGJIDUNDJLUSIX-UHFFFAOYSA-N 444.535 4.541 30 40 IJEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c(Cl)c1 100971991 FCAHNNCHCVAMLS-DJKKODMXSA-N 431.748 4.771 30 40 IJEB COc1cc(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1OC 409094210 BYYKRBVLNYWFPA-ODCIPOBUSA-N 448.195 4.839 30 40 IJEB CCOc1ccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 1531254819 JHJRCWUUNGSUTQ-JMKVTYIUSA-N 428.330 4.953 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nc2sc(C)c(C)c2c1=O 1105432 SMBCHQIQXOUJNJ-UHFFFAOYSA-N 449.985 4.654 30 40 IJEB C=CCOc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2C)cc1 10315334 KVLIKUHCBSJXEF-UHFFFAOYSA-N 436.533 4.921 30 40 IJEB CCN(CC#CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1)Cc1ccc(OC)cc1 22059075 ACFBHRDVWZCUKG-MUUNZHRXSA-N 449.591 4.532 30 40 IJEB in-vitro CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)s1 33650721 RWTZFVACSAFVPC-OFDIPOHZSA-N 426.479 4.687 30 40 IJEB Cc1cc(/N=C/c2cc(Br)c(N3CCOCC3)o2)ccc1Br 59249623 YREZRDIHYQIFJL-VXLYETTFSA-N 428.124 4.700 30 40 IJEB C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@@H]1c1ccc(Cl)cc1 101238391 IHHYPVVWIYZTOJ-QGZVFWFLSA-N 445.972 4.732 30 40 IJEB Cc1ccc(C23C[C@H]4C[C@@H](CC(C(=O)OCC(=O)Nc5ccccc5C#N)(C4)C2)C3)cc1 104578933 FTDZDSJPMCLTLU-KDGKYOGISA-N 428.532 4.887 30 40 IJEB C=CCN(Cc1ccc(C(=O)NC(C)(C)CC)cc1)S(=O)(=O)c1ccc(Cl)cc1 224482832 ZWCAPSOZJOJQCH-UHFFFAOYSA-N 434.989 4.635 30 40 IJEB C=CCc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1O 409405440 UQACCCKOVVQYLU-UHFFFAOYSA-N 425.488 4.779 30 40 IJEB COc1ccc(C=CC(=O)c2cccc(C(=O)C=Cc3ccc(OC)c(O)c3)c2)cc1O 2049238502 PGGVEPQTPAGFIC-UHFFFAOYSA-N 430.456 4.907 30 40 IJEB N#CCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1Nc1ccccc1NC(=O)C(F)(F)F 2631706 JNZUWRKGDZJFDF-UHFFFAOYSA-N 444.373 4.616 30 40 IJEB COc1cc(/C=N/c2cccc([N+](=O)[O-])c2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 8426934 RBUBAJJNXKVZBQ-CIAFOILYSA-N 438.352 4.963 30 40 IJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)cc1 17162222 DCGVGTNDKNLKIE-NRFANRHFSA-N 426.944 4.569 30 40 IJEB COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(NC(=O)Cc3ccccc3)C2=O)cc1 17220327 SVJPULAUVKWIBG-CENQWQLUSA-N 443.528 4.573 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(OC)c5)[C@H](C)C4)[C@H]3C[C@@H]12 35361001 QJALQDMFCVLXKM-XJJWBQLWSA-N 438.612 4.520 30 40 IJEB biogenic Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc3ccccc23)cc1 102485791 WWWCYSAVEZMJJF-MRJHHRETSA-N 441.512 4.934 30 40 IJEB Cc1ccc(/C(O)=C2/C(=O)C(=O)N(Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102924948 JJLLUPBOYYXTQG-VFJWVMJUSA-N 428.444 4.525 30 40 IJEB CCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Cl)OCO2 2757777 OUCKYSNKPBLUGL-FQEVSTJZSA-N 431.916 4.626 30 40 IJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)cc1 3094377 VRKFRUSQSOXMQU-QHCPKHFHSA-N 439.552 4.949 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(CC)cc2)cc1 9470821 NUAMPUWGBBPLRO-QFIPXVFZSA-N 432.476 4.727 30 40 IJEB N#Cc1cccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)c1 9585868 VYMOJLLGIWGMCU-UHFFFAOYSA-N 449.923 4.842 30 40 IJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccccc1CC 14117859 GCXBPDCULGZCRS-UHFFFAOYSA-N 436.581 4.953 30 40 IJEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c(OC)c1 21660493 HBRQNPVFCOIJLO-IQMFZBJNSA-N 432.476 4.664 30 40 IJEB C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](NC(=O)c1ccc(C)cc1)C(C)C 108171607 MZQAPAQUXZWQTH-QFIPXVFZSA-N 448.592 4.875 30 40 IJEB Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H](CC5)[C@H]4C3=O)o2)cc1Br 409149282 ALEUNCCSXNLFNX-DPQRXVJKSA-N 439.309 4.549 30 40 IJEB COc1cc(N2CCCC2)ccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409275599 KKVJCNZRVBHEDI-UHFFFAOYSA-N 430.552 4.935 30 40 IJEB COc1ccc(C[C@@H]2S/C(=N\N=C\c3ccc(-c4ccccc4Cl)o3)NC2=O)cc1 1452939 VVPUHMBYBNRFMQ-AFEQLLIESA-N 439.924 4.773 30 40 IJEB O=S(=O)(c1ccc(-c2csc(N/N=C/C=C/c3ccccc3)n2)cc1)N1CCCC1 16732588 AEQOZXDAVAPZRI-SKRBABGKSA-N 438.578 4.706 30 40 IJEB O=C1[C@H](c2ccccc2)S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N1c1ccccc1 18227847 ADOPIQMSCCFUHR-XHEFNCKESA-N 442.949 4.906 30 40 IJEB COCc1c(C#N)c(O)nc(/C=C/c2ccc(-c3ccc(OC)c(Cl)c3)o2)c1[N+](=O)[O-] 33616203 PDGQTFJKGGZOJL-GQCTYLIASA-N 441.827 4.806 30 40 IJEB CCCCOc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1 44843302 GCZBWONAEVAIJV-FOCLMDBBSA-N 442.581 4.849 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(Cc2cccc(C)n2)CC1 72345257 BVFNREFSCOHQIA-UHFFFAOYSA-N 440.591 4.579 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1cccc(Oc2ccccc2)c1 102858864 FDQVPQQGDHXURA-ZHHPLPSFSA-N 447.487 4.839 30 40 IJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 408587381 FQOZJJGCJKIXIO-DQCSXVQWSA-N 442.346 4.932 30 40 IJEB O=C1C[C@@H](c2cc3ccccc3nc2O)c2c(ccc3c2O/C(=C/c2ccco2)C3=O)O1 1082732971 JVFWQAKHJQNXKZ-YODDIOPGSA-N 425.396 4.591 30 40 IJEB COC(=O)c1ccc([C@@H]2C3=C(C[C@@H](c4ccc(OC)cc4)CC3=O)Nc3onc(C)c32)cc1 8990472 JGMPWZVKYWJRFY-JPYJTQIMSA-N 444.487 4.736 30 40 IJEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccccn5)nc4c32)cc1 9430268 BKTLURDTKQGBIE-FQEVSTJZSA-N 437.503 4.662 30 40 IJEB Cc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)cc1 12418670 TVBVGXFJUAGVAL-ZHACJKMWSA-N 432.911 4.641 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2sc(C)c(C)c2c1=O 12786612 SNGXGZGNSCVOBX-CJNGLKHVSA-N 439.606 4.719 30 40 IJEB CCCOc1c(Br)cc(/C=C/C(=O)c2ccc3c(c2)OCCO3)cc1OC 13140776 AKJHUSXCHXDLLF-GQCTYLIASA-N 433.298 4.914 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2cccnc2)C1 19015805 PREDIKGSSXXYAV-AREMUKBSSA-N 445.588 4.577 30 40 IJEB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1ccc(F)cc1 27515734 NDGDZZAKHCUDLV-DEOSSOPVSA-N 446.478 4.924 30 40 IJEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)[C@H]2CCCc3ccccc32)cc1OC 102817867 YMGPKRMIZJGYCA-VWNXMTODSA-N 435.564 4.888 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 104112067 VZAMJRPSGDWCKU-MRJHHRETSA-N 432.407 4.669 30 40 IJEB C=CCN(Cc1ccc(C(=O)N[C@@H](C)c2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 224473953 HXYAAEJICFGWSS-NRFANRHFSA-N 448.588 4.863 30 40 IJEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1Oc1ccc([N+](=O)[O-])cn1 409075608 XLWRZDKDSFTXGC-YCPBAFNGSA-N 433.346 4.651 30 40 IJEB C=CCN1C(=O)S/C(=C/c2cc(Br)c(OCC)c(Br)c2)C1=O 409097109 MNMMQBLBKDPNPB-XYOKQWHBSA-N 447.148 4.833 30 40 IJEB C=CCn1c(S[C@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1OC 17709092 ZQMBATOAZGVQMF-NRFANRHFSA-N 434.565 4.596 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3ccncc3)c2)CCN(C(=O)[C@H]2CC=CCC2)CC1 72345255 LGNLCURFCNNJIQ-DEOSSOPVSA-N 443.591 4.558 30 40 IJEB CCOc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(C)cc3)C(=O)c3ccccc32)cc1 100822155 PHKMCEMLUDZSGM-VYIQYICTSA-N 446.528 4.764 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 102730885 AAYHEUJSSQTUAT-UYTDBDHRSA-N 435.288 4.978 30 40 IJEB COc1ccc(Br)c2c1/C(=N/OC(=O)c1ccccc1Br)CC2 409149913 VJMUMQWZKHDIRR-XSFVSMFZSA-N 439.103 4.728 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)NCCC2=CCCCC2)nc2sc(C)c(C)c2c1=O 2624005 YBVUZYMJUXHXOA-MRXNPFEDSA-N 431.627 4.748 30 40 IJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)c(OC)c2)cc1 9419761 QVLVYBLIKLIERR-QMHKHESXSA-N 432.476 4.664 30 40 IJEB COC(=O)c1sc(NC(=O)c2cccc(-c3cc4ccccc4oc3=O)c2)c(C#N)c1C 14273239 GKDXZYWJBOCICH-UHFFFAOYSA-N 444.468 4.741 30 40 IJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]nc(O)c32)cc1OCc1ccccc1 18195568 DBEPXIIBXWAIFC-NRFANRHFSA-N 445.519 4.904 30 40 IJEB CCCOc1ccc2ccccc2c1CN(C)C(=O)CCc1c(C)nn(CCC#N)c1C 24050390 GCNCZQUPLRVSOY-UHFFFAOYSA-N 432.568 4.947 30 40 IJEB Cc1ccc(NC(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)cc1C 33317835 IYCCTUJTFPGUJR-UHFFFAOYSA-N 442.588 4.859 30 40 IJEB O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1ccccc1OCc1ccc(C(=O)O)cc1 59106143 UOJIZRZFKNQZGE-BKUYFWCQSA-N 448.475 4.995 30 40 IJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c(C)n1-c1cccc2ccccc12 408590498 PDBFNDBLLOTXOW-ZYSHWAJASA-N 435.527 4.634 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2sc3c(c2c1=O)CCC3 1096616 UBFDEOWCOLYHHP-UHFFFAOYSA-N 449.960 4.656 30 40 IJEB Cc1ccc(-c2nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)nc2-c2ccc(C)cc2)cc1 2618694 NZSMWLRRBXSPKO-VWLOTQADSA-N 445.592 4.969 30 40 IJEB C=CC/N=C/C1=C(Sc2ccccc2)C2=C(CC1)[C@H](C(=O)OCC)[C@@H](NC(C)=O)S2 9943252 YHDZICAALBNHPU-RXGUQILOSA-N 442.606 4.726 30 40 IJEB CN(C)N1C(=O)C[C@@H](c2ccccc2C(F)(F)F)C2=C1C[C@H](c1ccccc1)CC2=O 12413962 IPGLIEZMJKUHKI-WMZOPIPTSA-N 428.454 4.899 30 40 IJEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1 15015603 RLJWQNNYJVDVRM-ZSOIEALJSA-N 438.690 4.902 30 40 IJEB COc1ccc(CSc2nc(N3CCOCC3)c3c(c2C#N)CC(C)(C)SC3)cc1 20813611 XGMMVQMLLSWWRR-UHFFFAOYSA-N 441.622 4.659 30 40 IJEB C=CCc1cc(OC)c(O[C@H](C)[C@@H](OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1 31156147 SITDJJDXDVFCAP-IQMFZBJNSA-N 430.497 4.521 30 40 IJEB biogenic,in-vitro O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 100181831 DAWWPKDRASIYIK-DCMTUUCISA-N 443.934 4.874 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408781192 BHWVXUUWDAFPPW-CBIIRDDDSA-N 442.968 4.913 30 40 IJEB C=CCN1C(=O)S/C(=C\c2cn(CCOc3ccccc3OC)c3ccccc23)C1=O 409149081 WYVCNPYGUGCNEG-JCMHNJIXSA-N 434.517 4.951 30 40 IJEB Cc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc(N2CCCC2)c1C 409283108 ILNVGPZZJIUMKS-UHFFFAOYSA-N 439.357 4.567 30 40 IJEB COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1COc1ccc(NC(C)=O)cc1 2237127 SPZMRZBWUXBBPQ-MFKUBSTISA-N 448.548 4.553 30 40 IJEB C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@H]1c1cccc(Oc2ccccc2)c1 2486115 XTRPRVOUYDXUOO-QFIPXVFZSA-N 434.517 4.858 30 40 IJEB COc1cc2c(cc1OC)[C@H](C#N)N(C(=O)c1ccccc1)C=C2OC(=O)c1ccccc1 5884559 PNLQYXMGIZJFMN-NRFANRHFSA-N 440.455 4.580 30 40 IJEB CCc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 9320286 JAFGIOLRCVIFAP-SZNDQCEHSA-N 446.528 4.812 30 40 IJEB C=CCn1c2ccccc2c2nnc(S[C@H](CC)C(=O)Nc3ccc(C(C)=O)cc3)nc21 10059426 IIMLAFAPECVKBS-HXUWFJFHSA-N 445.548 4.878 30 40 IJEB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)OCC(=O)N(CCC#N)c1ccccc1 10696372 FKYYLQSLCMOCPU-UHFFFAOYSA-N 439.924 4.876 30 40 IJEB C=CCOc1ccc([C@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CC=C)cc1OCC 11914095 VTKKMCULQIUNMC-VWLOTQADSA-N 445.519 4.785 30 40 IJEB Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)c3ccc(Br)cc3)nc2c1 35291528 AFZHXZVJLPNNPL-UHFFFAOYSA-N 437.341 4.718 30 40 IJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 103858585 UGHJXHWETGGXQG-MOBKVPTQSA-N 445.446 4.629 30 40 IJEB Cc1cc(N2CCCC2)c(F)cc1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 107947085 XCEJXFLVRIGDCK-OGLMXYFKSA-N 426.495 4.993 30 40 IJEB C#CCOc1c(Br)cc(/C=N/OCc2ccccc2C#N)cc1Br 408591796 KNSSGEIZVYEVMY-SSDVNMTOSA-N 448.114 4.646 30 40 IJEB Cn1c(N/N=C/c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)nc2ccccc21 408657062 MVQVTRLTOBBSAS-SRZZPIQSSA-N 440.257 4.950 30 40 IJEB O=C1[C@H]2C3c4ccccc4C(/C=N/O)(c4ccccc43)[C@H]2C(=O)N1c1cccc2ccccc12 408729522 CAMWPNGEOZQZLD-QOVWTORSSA-N 444.490 4.851 30 40 IJEB C=CCN1C(=O)S/C(=C\c2cn(CCOc3ccc(OC)cc3)c3ccccc23)C1=O 409127242 IUCUBKNIZNRODP-JCMHNJIXSA-N 434.517 4.951 30 40 IJEB CCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC1=Nc1ccccc1 409127867 QUBACDSLENATKD-QWKKMKHHSA-N 425.529 4.676 30 40 IJEB COc1cc(Br)c(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC 409216282 JRINQKCXNIIZQT-UHFFFAOYSA-N 433.298 4.594 30 40 IJEB C=CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccncc1 3322825 HWHUNNOEDXGUIZ-UHFFFAOYSA-N 448.577 4.689 30 40 IJEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1 9370718 ZEWWCSIKWVNHRJ-HSZRJFAPSA-N 426.472 4.736 30 40 IJEB C[C@H](Sc1nncn1-c1ccccc1F)C(=O)Nc1sc2c(c1C#N)CCCCC2 9470726 YQIFDFKHNBGVQR-ZDUSSCGKSA-N 441.557 4.728 30 40 IJEB Cc1ccc(Cl)cc1N1C(=O)N(Cc2cccc(C#N)c2)c2ccccc2S1(=O)=O 9664403 NCPQETYYIZVIMQ-UHFFFAOYSA-N 437.908 4.856 30 40 IJEB CCN(CC)S(=O)(=O)c1ccc(/C(C)=N/OCc2ccc(Cl)c(Cl)c2)cc1 13027249 TUHCYGQBUAGXCS-HYARGMPZSA-N 429.369 4.965 30 40 IJEB C/C(=N\Nc1cc(C)nc(-c2ccc(Br)cc2)n1)c1cccc([N+](=O)[O-])c1 13563084 KERYBAOVEWCXRE-YDZHTSKRSA-N 426.274 4.959 30 40 IJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1 102539652 NQRSFWNHGCQANF-SOIUSXPSSA-N 443.474 4.771 30 40 IJEB C=CCOc1c(/C=C2/SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cccc1OC 408533911 RIPZEHJUSHYRRC-GZTJUZNOSA-N 428.491 4.574 30 40 IJEB C=C(CCC(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@H]1CC3 1534690796 HWOMUBPXMLHCPP-WWZZAMGBSA-N 442.596 4.876 30 40 IJEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)c4ccccc4OC)ccc3C2=O)c1 2107177 CNKGYIYODVRMDX-QRVIBDJDSA-N 432.428 4.548 30 40 IJEB biogenic COc1cc(/C=C/C(=O)c2c(C)nn3c4ccccc4n(C)c23)cc(OC)c1OC(F)F 9716710 MOFNSOBICQTGBE-MDZDMXLPSA-N 441.434 4.649 30 40 IJEB Cc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccc(F)cc4)n4c3CCC4)n2)cc1 27526124 SAHCKSWKTOWFPW-UHFFFAOYSA-O 433.532 4.599 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(-c3ccc(Br)cc3)o2)c([N+](=O)[O-])c1 33704984 OHYNXHHHYRMDMN-GRSHGNNSSA-N 431.202 4.972 30 40 IJEB O=c1oc2ccccc2c(N2CCCC2)c1N/C(O)=N/c1ccc(Br)cc1F 57630878 ZCXOFFHGOJKVKX-UHFFFAOYSA-N 446.276 4.952 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1 102882210 AYLIWWLDKCRROO-YDJIHCHBSA-N 447.362 4.757 30 40 IJEB N#Cc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)/C(=C\c2ccco2)CC3)cc1 104305817 PAQAYWBFKCUBIX-JXAWBTAJSA-N 449.466 4.982 30 40 IJEB COc1ccccc1N1C(=O)NC(=O)[C@@H](C=Nc2ccc(/N=N\c3ccccc3)cc2)C1=O 408534475 MBFRJJBZRPLMNV-CPRZGYTKSA-N 441.447 4.712 30 40 IJEB Ic1cccc(/N=C\c2ccccc2I)c1 408552407 SYOUFIOTDSVPEH-SXGWCWSVSA-N 433.030 4.646 30 40 IJEB CCOc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)cc([N+](=O)[O-])c1O 409232199 OULCMBORCRVLLE-CXUHLZMHSA-N 433.873 4.553 30 40 IJEB COc1ccc(-c2cc(Nc3ccccc3NC(=O)C(F)(F)F)n(CCC#N)n2)cc1 2654107 XDSCYCIUBNXBHV-UHFFFAOYSA-N 429.402 4.717 30 40 IJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N[C@@H](C)c1ccccc1 3286801 WUPHLPACTCKDNU-SFHVURJKSA-N 436.581 4.575 30 40 IJEB CN(C(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1)C1(C#N)CCCCC1 13071089 WSCDJOBIAAVILV-UHFFFAOYSA-N 446.503 4.853 30 40 IJEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)c(OC)c1OC 13656277 IGXGGVSTWPGTID-AOMKIAJQSA-N 446.503 4.967 30 40 IJEB Cc1c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc2n1C 14408245 HTGPJOAOZQJNDF-PYAUOHCOSA-N 445.522 4.713 30 40 IJEB Cc1cc(Br)cc2c1N(C)C(=O)/C2=C1\S/C(=N\c2ccc(F)cc2)N=C1O 15015941 BUYBXQSWQKEBIS-PEZBUJJGSA-N 446.301 4.975 30 40 IJEB C[C@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 15925038 NEJJDEKXNZUHMG-KRWDZBQOSA-N 443.459 4.515 30 40 IJEB COc1cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)ccc1OC(=O)c1ccccc1 17299669 JIFSMMBYEDZMGY-RCCKNPSSSA-N 430.485 4.806 30 40 IJEB COc1cc2c(cc1NC(=O)CCc1c(C)nc3c(C#N)cnn3c1C)oc1ccccc12 24842553 YKLZSDHGJNNXHW-UHFFFAOYSA-N 439.475 4.697 30 40 IJEB COc1cccc(NC(=S)N2CCCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)c1 35291516 RTXGDRMCEBNLGI-UHFFFAOYSA-N 445.592 4.641 30 40 IJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1 59566429 QOQHHFAAJUGKSU-LIMMBSDMSA-N 428.492 4.670 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccs2)CCCN(C(=O)c2ccccn2)C1 72391208 UYQMRXPKTXVZDB-AREMUKBSSA-N 445.588 4.577 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1Cl 102497552 PWWSPIRJHVYJMB-MOBKVPTQSA-N 448.906 4.756 30 40 IJEB C=CCOc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(Cl)c2)C1=O 408807994 PMSWOMJMEJQPGN-MHWRWJLKSA-N 431.275 4.533 30 40 IJEB C#CCOc1ccc(C2C3=C(CCCC3=O)N(CCC)C3=C2C(=O)CCC3)cc1OCC 408926411 UIBHHAPOONWOJI-UHFFFAOYSA-N 433.548 4.921 30 40 IJEB CCOc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409407385 TYVJTPYLJZVYJR-UHFFFAOYSA-N 448.866 4.906 30 40 IJEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2cccs2)n1Cc1ccccc1 3347662 ORMFZGINXXFMOG-UHFFFAOYSA-N 431.546 4.657 30 40 IJEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1 9370720 ZEWWCSIKWVNHRJ-QHCPKHFHSA-N 426.472 4.736 30 40 IJEB CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 23382789 DLRFDUUJGMRWRP-JOCHJYFZSA-N 443.927 4.913 30 40 IJEB Cc1nc2ccccc2n1/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccc(F)cc1 27332930 BNUTYRYMQNEDKD-NJNXFGOHSA-N 427.888 4.821 30 40 IJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccccc1CC 2340765 GMMHVJYNNIJTNG-UHFFFAOYSA-N 442.972 4.990 30 40 IJEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)/C=C/c2ccccc2F)cc1OC 7734701 AQQGHDGLVBDLJR-KONDSOJQSA-N 425.500 4.620 30 40 IJEB C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)/C=C1\NCCc2cc3c(cc21)OCCCO3 13576347 MUACAIZAHBBQCU-CYUIRQCWSA-N 434.319 4.678 30 40 IJEB C[C@H](NC[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12)[C@H]1[C@H]2C[C@H]3C[C@@H]2CC[C@@H]1C3 100745115 UCGGMGKWGSQOAU-RQHRJBEESA-N 427.629 4.564 30 40 IJEB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)[C@H](C#N)C(=O)c1ccc(SC(F)(F)F)cc1 103613580 COKROBVLRGWKPU-CQSZACIVSA-N 438.427 4.626 30 40 IJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(O)c1 1456943 BSDVNNBFMCFLDZ-BVZFJXPGSA-N 447.531 4.714 30 40 IJEB C=CCn1c(SCC(=O)NCC2CCCCC2)nc2sc3c(c2c1=O)CCCCC3 3432910 PUMNCJUEZSLGLL-UHFFFAOYSA-N 445.654 4.702 30 40 IJEB C[C@@H](Sc1nnc(C2CC2)n1C1CC1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9726764 WDPDJJWVKHFVCH-GFCCVEGCSA-N 427.599 4.812 30 40 IJEB C/C(CCc1ccc2c(c1)OCO2)=N\Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] 12311566 DFWLQYFNWZMXTH-LSHDLFTRSA-N 440.334 4.671 30 40 IJEB CC1(C)[C@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+](C)(C)CC(=O)O[C@@H]1C[C@@H]3CC[C@@]1(C)C3(C)C)C2 12659530 BCSKVRAVCGLWAX-OFYKJPIQSA-N 434.641 4.579 30 40 IJEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCc2cccs2)cc1C 32828949 COXJTKMFMUOKCP-NRFANRHFSA-N 448.573 4.959 30 40 IJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)c1 102711159 XFHWSIIVVATRSO-MOBKVPTQSA-N 446.503 4.915 30 40 IJEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(=O)O)c(Cl)c2)S1 408850242 JDZOQGRVMNLPIV-APSNUPSMSA-N 437.304 4.657 30 40 IJEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2cccc(F)c2)c(Br)c1 409108805 WDRYQZKJEJTNCE-FOKLQQMPSA-N 445.248 4.916 30 40 IJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1 650718 PHUGLRYYYDDICQ-QHCPKHFHSA-N 432.520 4.644 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N(c3cccc(Cl)c3)C(C)=C2C(=O)OC)cc1OC 2089263 BMIFDDVVNYWBCO-UNOMPAQXSA-N 439.895 4.791 30 40 IJEB Cc1cc(OCc2ccccc2)c(C(=O)[C@H]2O[C@H]2c2cnn(-c3ccccc3)n2)cc1C 2278667 GCPJFEMNIXOLSF-IZZNHLLZSA-N 425.488 4.786 30 40 IJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1ccc(F)cc1 2348206 QSIUDIRTVHWVJQ-UHFFFAOYSA-N 432.908 4.566 30 40 IJEB CN(/N=C/c1ccc(Cl)cc1Cl)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 9310439 JVGMXVSEOOAHTC-BUVRLJJBSA-N 448.402 4.629 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1C 26779488 BBARPQNVSPAMER-HSZRJFAPSA-N 428.488 4.880 30 40 IJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3cccs3)ccc2O1 102771527 JOPBGYFRAMTGQV-KZVIGXRYSA-N 445.540 4.736 30 40 IJEB O=S(=O)(Oc1cccc2ccccc12)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 104189997 ZILPWBSTMHSUEE-UHFFFAOYSA-N 426.256 4.974 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 409128158 DQPBWNZCRZPPPS-LICLKQGHSA-N 433.291 4.660 30 40 IJEB COc1ccc(Br)c2c1/C(=N/OC(=O)c1cccc(Br)c1)CC2 409141052 LKIUJEHEOGHULL-XSFVSMFZSA-N 439.103 4.728 30 40 IJEB CC(=O)Nc1ccc([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1 13571358 ILCDCZXGTJBDDB-GAJHUEQPSA-N 429.476 4.605 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(C)C)cc1OC 17837301 QTGHAFIUQFMDJL-HXUWFJFHSA-N 429.900 4.592 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccc2F)C2=C(C[C@@H](c3ccco3)CC2=O)N1 26456505 NBUVFHQHSGCTBW-GYCJOSAFSA-N 443.478 4.814 30 40 IJEB C#CCOc1c(Cl)cc(CNCC2(c3cc(C)ccc3OC)CCOCC2)cc1OC 72273152 MLUDQGGHSLFINB-UHFFFAOYSA-N 443.971 4.516 30 40 IJEB CSc1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)c2c(c1C#N)CC(C)(C)OC2 95479292 SKGRXFNQSWSENN-UHFFFAOYSA-N 443.016 4.502 30 40 IJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(N4CCOCC4)cc3)c2C)cc1 408782513 JKFBSCTXPLAVQT-OVVQPSECSA-N 431.536 4.858 30 40 IJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3ccccc3CC)N(CC)C2=O)cc1 408912146 MCVGBULXRVVQMD-LPCFMYKTSA-N 438.549 4.815 30 40 IJEB C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CC)C3=C2C(=O)CCC3)cc1OC 408927946 YSCFZGSZLCCULI-UHFFFAOYSA-N 439.939 4.794 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 409166398 FJSBKWCWCBFCJP-GZTJUZNOSA-N 431.275 4.501 30 40 IJEB N#CCn1cc(/C=C2\SC(=Nc3ccccc3)N(C[C@H]3CCCO3)C2=O)c2ccccc21 409382145 YNBPKANOZDVYRT-JYUUJCLHSA-N 442.544 4.948 30 40 IJEB Cc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3coc5ccccc5c3=O)CC(=O)O4)C2=O)o1 604406336 MKPYKACNVRQWAS-HQOKVJKCSA-N 440.407 4.752 30 40 IJEB biogenic COc1cc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(C)cc2)C3=O)cc(OC)c1OC 2107382 PKCCYHZCTBCVKA-NHDPSOOVSA-N 446.455 4.856 30 40 IJEB biogenic C=CCn1c(S[C@@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nc2cc(Cl)ccc2c1=O 8719650 ODBQNIDPXOIPPW-AWEZNQCLSA-N 441.940 4.558 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1 9963124 VSWAWURBELBKNG-UHFFFAOYSA-N 438.842 4.725 30 40 IJEB COc1ccc([C@H]2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CCC3)c(OC)c1OC 13567916 NQJWRIOVFGKRMD-LJQANCHMSA-N 435.520 4.857 30 40 IJEB CCOc1ccc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc1OC 13758210 ANDYFUHZNSOKKA-YVLHZVERSA-N 433.327 4.748 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(CC)cc2)cc1Cl 16805636 KWMAOKYOIQMNPJ-NRFANRHFSA-N 443.927 4.526 30 40 IJEB O=C1C[C@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 19635802 UFEAHRQKPVXONT-JXFKEZNVSA-N 442.471 4.547 30 40 IJEB C=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NC3CCCC3)c2)CCOCC1 257232736 GMDYWRYVJZPWBC-UHFFFAOYSA-N 446.591 4.668 30 40 IJEB C=CCOc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1Cl 409139547 BHWMCEGMQSTEOJ-BOPFTXTBSA-N 433.316 4.959 30 40 IJEB C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1 2410673 KVLMRGVRWLQIGY-FQEVSTJZSA-N 445.500 4.576 30 40 IJEB CCOC(=O)C/C(=N/Nc1nc(-c2ccc(Br)cc2)cs1)C(F)(F)F 8694225 ZXQMZVXDAVUZJO-MTJSOVHGSA-N 436.253 4.856 30 40 IJEB N#Cc1ccccc1CS(=O)(=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12 8771145 UFBUKHYDVVBBRJ-JOCHJYFZSA-N 449.963 4.944 30 40 IJEB COc1ccc(C(=O)[C@@H]2[C@@H](c3ccccc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)cc1 8926078 IZVCSEOINBFOOD-CYXNTTPDSA-N 431.495 4.979 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1cccc(OC)c1 13724933 ICVCFHVOCMOXOF-UHFFFAOYSA-N 438.549 4.693 30 40 IJEB CC(=O)c1sc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)o2)c(C#N)c1C 35386474 ARXMFECEDDEXKN-UHFFFAOYSA-N 432.914 4.565 30 40 IJEB O=C(CC1=C(c2ccc(F)cc2)CCC1=O)N[C@H]1CCCc2c1cnn2Cc1ccccc1 72396281 WYZRWXYQDRONRB-DEOSSOPVSA-N 443.522 4.771 30 40 IJEB CCCCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccccc2)s1 102622584 PYOBVJKRFMISNQ-IBOXJLQUSA-N 441.534 4.650 30 40 IJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1F 170072077 RNVDBPAFVSVQET-HXUWFJFHSA-N 431.891 4.873 30 40 IJEB C=CCN(c1ccc(C(=O)Nc2ccc(OCC)cc2)cc1)S(=O)(=O)c1ccccc1 224370561 VTVCMMSQQWDBFN-UHFFFAOYSA-N 436.533 4.719 30 40 IJEB Cc1cccc(C(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@]2(O)C(C)(C)C)c1 408920932 LXKDMUSCPVTKIQ-HNNXBMFYSA-N 428.348 4.765 30 40 IJEB CCCC[C@H]1S/C(=N\N=C\c2ccccc2OC)N(Cc2ccc(OC)cc2)C1=O 2415386 FZEDQJYJIWCREK-LSIOVLHASA-N 425.554 4.728 30 40 IJEB COc1ccc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 3010722 GEDUXSNWWVDHLN-QHCPKHFHSA-N 439.552 4.794 30 40 IJEB Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)n1 8715687 YFLOECUSBMTBMW-HXUWFJFHSA-N 449.304 4.935 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)cc1 9046764 KZFSOGXBYIYUIM-JOCHJYFZSA-N 432.451 4.792 30 40 IJEB CC/N=C1/S/C(=C/c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C(=O)N1CC 9261571 VVMQZPKUIXJZLP-GNPNYKALSA-N 446.576 4.901 30 40 IJEB C=CCOc1ccccc1CN(CCc1ccccc1)C(=O)c1ccc(-n2cncn2)cc1 13102849 SEHFVUHKJZILHX-UHFFFAOYSA-N 438.531 4.717 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NC1CCCC1)[C@@H]2c1ccco1 14606306 WORGCIBBZULRQR-RUZDIDTESA-N 433.552 4.955 30 40 IJEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)c1c(O)n[nH]c1N2 18200270 SIZCUYYRPHKPGZ-BZNIZROVSA-N 431.370 4.565 30 40 IJEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Cl)S/C1=C/c1cccc(Br)c1 408752547 JRESCVWVCQKKMJ-VGOFMYFVSA-N 438.690 4.902 30 40 IJEB CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)NCc3ccco3)c12 409135911 RCIDIXRNRRZXNG-UHFFFAOYSA-N 438.483 4.576 30 40 IJEB CC(=O)c1sc(NC(=O)CSc2nc(C)cc(-c3ccc(C)cc3)n2)c(C#N)c1C 409385382 KGSXHTIGILEUME-UHFFFAOYSA-N 436.562 4.935 30 40 IJEB C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H](C(=O)OC)n1c(C)cc(OC)c(Cl)c1=O 1772591348 UTBHCEHILMWMMY-SFHVURJKSA-N 442.943 4.720 30 40 IJEB CCC(=O)C1=C(c2ccc(F)cc2)N(C(=O)CC)n2c(nnc2C2CCCCC2)S1 8601782 GLIQHKLTDRXAGA-UHFFFAOYSA-N 428.533 4.793 30 40 IJEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccccc1Cl)c1ccc(Cl)cc1 9359390 UCHNAABKYBOVBS-KXBFYZLASA-N 432.303 4.751 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)[C@H]2CC=CCC2)C1 19015729 NRTULSFJPFKBGJ-DWACAAAGSA-N 443.591 4.558 30 40 IJEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3cc4c(cc3Br)OCO4)S2)c1 59459437 MFLBGTVOLKZUJE-IDUWFGFVSA-N 431.311 4.686 30 40 IJEB Oc1ccc(Br)cc1/C=N/N=C1/c2ccccc2-c2nc3ccccc3nc21 59488018 YSYYVWLMXZPIET-KXKXIFFMSA-N 429.277 4.950 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)C2CCCC2)CC1 72345301 QDSCCLPPJXCQDF-UHFFFAOYSA-N 430.592 4.997 30 40 IJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cccc(OC)c2O)C1=O 100795450 GWLAQKOVDJNGSV-WJDWOHSUSA-N 431.897 4.598 30 40 IJEB O=C1C(=O)N(c2nccs2)[C@H](c2ccccc2)/C1=C(\O)c1ccc(Br)cc1 101062503 LNGHUJPBBNLKOQ-IBOXJLQUSA-N 441.306 4.532 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102620154 ACDKQLKLIDXAQU-HOGKFDNTSA-N 444.443 4.538 30 40 IJEB C=CCN(c1ccc(C(=O)Nc2ccc(F)c(F)c2)cc1)S(=O)(=O)c1ccccc1 224375205 GXATXXHXWXEQOS-UHFFFAOYSA-N 428.460 4.598 30 40 IJEB O=C1NC(=O)N(c2ccccc2F)C(=O)[C@@H]1C=Nc1ccc(/N=N\c2ccccc2)cc1 408530367 FDRSWSGCQLABMJ-DUHFKXEDSA-N 429.411 4.843 30 40 IJEB COc1cc(/C=C(\C(=O)c2cccs2)C(=O)C(F)(F)F)cc(Br)c1O 408562899 GMRMVDURNBXGSB-WEVVVXLNSA-N 435.217 4.623 30 40 IJEB O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1ccc(Cl)cc1 408748547 DVXVXCPSFDLRKO-RIYZIHGNSA-N 440.693 4.836 30 40 IJEB COc1cccc(/C=N/Nc2ccc(C(F)(F)F)cn2)c1OCc1cccc(C(=O)O)c1 409091223 RTFVLGHDLUWQSN-LUOAPIJWSA-N 445.397 4.832 30 40 IJEB COc1ccccc1C=Nn1c(-c2cc3c(OC)cccc3o2)nc2ccccc2c1=O 409304767 KXDPWLYQTALUJI-UHFFFAOYSA-N 425.444 4.709 30 40 IJEB N#Cc1cc(C(=O)c2cc(Cl)ccc2O)cn(-c2ccc(SC(F)F)cc2)c1=O 3252011 IGVFHAPLSCVJHV-UHFFFAOYSA-N 432.835 4.614 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 9086018 HZFJCZRLTNNTQT-QHCPKHFHSA-N 442.471 4.724 30 40 IJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cc(OC)ccc2OC)C1=O 9659350 IOJASGTWNFTCIB-PDGQHHTCSA-N 445.924 4.901 30 40 IJEB C=CCOc1cccc(NC(=O)CN2c3ccc(CC)cc3-c3ccccc3S2(=O)=O)c1 11119203 OPFWRSDYAOQWFE-UHFFFAOYSA-N 448.544 4.628 30 40 IJEB N#Cc1c(NC(=O)c2cc3n(n2)[C@@H](C(F)(F)F)C[C@H](c2ccco2)N3)sc2c1CCC2 12848673 HYVVHPMYCAVJQI-MLGOLLRUSA-N 447.442 4.811 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccc3c(c2)CCN3Cc2ccccc2Cl)C(O)=NC1=S 13751380 POSKLCKKGFGZHH-QGOAFFKASA-N 437.952 4.556 30 40 IJEB COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2OC)C2=C(CC(C)(C)CC2=O)N3)cc1 17242775 JPAUCXXOHMLOSD-JOCHJYFZSA-N 430.508 4.620 30 40 IJEB C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@@H](C)C(=O)OC 36681687 DCXYEWBJSCNEGI-ANPOYOEPSA-N 445.600 4.815 30 40 IJEB biogenic C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3CC)cc2)SC1=S 408571222 AJEOPFUGYMJPPH-ZHZULCJRSA-N 438.574 4.654 30 40 IJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(C)o3)sc2c1 796048 YJBUREUTFTUJOY-SFHVURJKSA-N 436.445 4.582 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 1107995 MNKFHZVLDPUCIS-ZKKFKWFVSA-N 448.305 4.743 30 40 IJEB biogenic COC(=O)c1c(C)[nH]c(/C=N/c2ccc(/N=C/c3[nH]c(C)c(C(=O)OC)c3C)cc2)c1C 2250510 OMKKVZLEEHOOIS-KOZSXFMUSA-N 434.496 4.651 30 40 IJEB CCOC(=O)c1c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)sc(C)c1C 4150641 CPFTYHNRXSRMRI-CNHKJKLMSA-N 427.276 4.669 30 40 IJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCCC)cc2)S/C1=N/c1ccc(F)cc1 9601439 BJXSASCEYKRPRS-FXFSXJFASA-N 441.528 4.761 30 40 IJEB CCc1cccc(NC(=O)CN2C(=O)CS/C2=C\C(=O)c2ccc(C(C)(C)C)cc2)c1 13150492 QGUVAJBTLUJLIH-OYKKKHCWSA-N 436.577 4.785 30 40 IJEB FC(F)(F)/C(=N/C1(C(Cl)(Cl)Cl)Oc2ccccc2O1)NCc1ccco1 13302339 BNLJGQFDQAWNGQ-UHFFFAOYSA-N 429.609 4.825 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 17056790 HEDQRONJLRIXMI-IBGZPJMESA-N 433.533 4.927 30 40 IJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(C(C)C)cc1 19911210 IXXWCMGUHVKEAP-HSZRJFAPSA-N 438.543 4.869 30 40 IJEB Cc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)C(=O)N2C)cc1C 68766775 ROSDVCHMGATMHX-YIGGXCJMSA-N 435.471 4.912 30 40 IJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1 102926330 UUXFFVGFXUDSBZ-SBXHHDGASA-N 442.515 4.583 30 40 IJEB C[C@@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccccc1 408885013 WLQYEFKSWUUTAQ-KBRNJMSBSA-N 449.576 4.733 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)c(C)c1 409280558 KOGXCAPBBDVIJA-UHFFFAOYSA-N 439.357 4.512 30 40 IJEB Oc1c(Br)cc(Br)cc1/C=N/c1ccccc1N1CCOCC1 3191571 MTVCCRVIKZUDSE-RGVLZGJSSA-N 440.135 4.504 30 40 IJEB Oc1c(Br)cc(/C=N/Nc2nc3ccccc3s2)cc1Br 8384963 GMVKDPOJUGMWTJ-REZTVBANSA-N 427.121 4.973 30 40 IJEB CCCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccccc2)s1 9089581 RJGSBVXTPFVFLL-INIZCTEOSA-N 441.534 4.806 30 40 IJEB CC[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccc(F)cc2)C1=O 9358324 KNFQPRXODUIEKE-QFNPTZOWSA-N 434.334 4.832 30 40 IJEB Cc1nnc(N/N=C/c2ccccc2C(F)(F)F)n1/N=C\c1ccccc1C(F)(F)F 12427699 AVOPKEIKDNQMDD-ROVKKCHVSA-N 440.351 4.952 30 40 IJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccs1 13564804 CXURHUIOIMJFBN-IBGZPJMESA-N 432.973 4.712 30 40 IJEB O=C(C[n+]1cc(-c2ccccc2)n2c1CCC2)Nc1nc(-c2ccc(Cl)cc2)cs1 17209053 PRQAPLHGPYQASV-UHFFFAOYSA-O 435.960 4.804 30 40 IJEB C=CCn1nnnc1NCc1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1 22110769 RXSKPCBUXQHCEJ-UHFFFAOYSA-N 434.327 4.756 30 40 IJEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N/Nc1ccc(Cl)c([N+](=O)[O-])c1 100149573 QVDSUDISVGFOLQ-HAVVHWLPSA-N 440.872 4.562 30 40 IJEB CCN(CC)CC/N=C1\S/C(=C\C=C2\Sc3ccccc3N2CC)C(=O)N1CC 102568698 OTEYEAOLHPQARO-SRDPJFOASA-N 430.643 4.637 30 40 IJEB CCCN1C(=O)/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)O)SC1=Nc1ccccc1 409241769 YMAFZKAIJSKFIH-WTJPDHLOSA-N 440.521 4.561 30 40 IJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Cl)OCO2 2058800 MIHYTYDTBCYMMT-NRFANRHFSA-N 431.916 4.770 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(N(C)C)cc2)cc1 9272177 HNJZIBNJLPNIBR-HSZRJFAPSA-N 428.488 4.544 30 40 IJEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OC(=O)c1cccs1 9435030 JFZJNADXWDYMTM-KOEQRZSOSA-N 436.533 4.953 30 40 IJEB COc1ccc([C@H](CNCc2cn(CCC#N)nc2-c2ccccc2)N2CCCCC2)cc1 22928660 FINFMZMNVABIIT-SANMLTNESA-N 443.595 4.789 30 40 IJEB O=[N+]([O-])c1cccc(COc2c(Br)cc(/C=N/O)cc2Br)c1 33413166 DVIFVWPMAUPCFR-REZTVBANSA-N 430.052 4.507 30 40 IJEB CCCC(=O)N1CCN(c2ccc(/N=C/c3cc(C)cc(Br)c3O)cc2)CC1 100025158 PYKCOCNOXBNACY-BUVRLJJBSA-N 444.373 4.662 30 40 IJEB O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 100054898 WSEQBIVQCARAMW-UHFFFAOYSA-N 428.091 4.835 30 40 IJEB C=CCn1c(SCC(=O)N2CCCCCC2)nc2scc(-c3ccccc3)c2c1=O 2627869 BBTVQQBERQWDJX-UHFFFAOYSA-N 439.606 4.806 30 40 IJEB CCCC[C@H]1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O 4906662 NPXLUVWKJDVGOG-ARGSHCIWSA-N 425.554 4.728 30 40 IJEB COc1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc1OCc1ccccc1 8861129 WVJLIYBMPSGPPW-YZSQISJMSA-N 446.528 4.740 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(Br)cc2)cc1 9089298 WKERLKZOKAXRAU-HXUWFJFHSA-N 449.304 4.935 30 40 IJEB N#Cc1cccc(C(=O)Nc2ccc(Cl)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1 9128391 SOGDICVPLZYYKB-UHFFFAOYSA-N 446.315 4.918 30 40 IJEB N#Cc1ccc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)cc1 13117599 WRPIPKQZLRCKNO-UHFFFAOYSA-N 434.546 4.916 30 40 IJEB C=CCN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 224784066 VLBDAINHNZOKIF-UHFFFAOYSA-N 434.823 4.957 30 40 IJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1=O 409168690 OIRDLYCQFFIUMK-RGVLZGJSSA-N 431.429 4.963 30 40 IJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccccc2)cc1C 9272585 BDRJUWMUNFJRAY-HSZRJFAPSA-N 437.536 4.789 30 40 IJEB COc1ccc2[nH]c3c(=O)n(/N=C/c4cn(Cc5ccccc5)c5ccccc45)cnc3c2c1 9327515 GEQXUGHAQZELPP-IPPBACCNSA-N 447.498 4.772 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)NCc2ccc(OC)cc2)nnc1-c1ccc(Cl)cc1 9548722 PFYJFMMOLBBOEQ-OAHLLOKOSA-N 442.972 4.590 30 40 IJEB CCOc1ccc(/C=C2/C(=O)C(C(=O)OC)=C(C)N2c2ccc(Br)cc2)cc1 408990636 XSVBGXPVESDQCR-UYRXBGFRSA-N 442.309 4.725 30 40 IJEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)NC1CCCCC1 409360836 NPMNRJNBTPFDDS-UHFFFAOYSA-N 430.643 4.747 30 40 IJEB CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3cccs3)cc2)c1 8400614 CQNKMEMPVCZENL-VAWYXSNFSA-N 426.519 4.560 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@H]1c1ccccc1 17044546 JCEXAUPUQFHVJN-HSZRJFAPSA-N 437.536 4.645 30 40 IJEB C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccc(Cl)cc2)c1=O 28538289 HEHWKLVJEBMISV-UHFFFAOYSA-N 444.944 4.531 30 40 IJEB C=CCN1CC(Oc2ccc(Br)cc2)=NC(SCC(=O)c2ccccc2)=N1 57401533 VZEMEWRQEPPIFI-UHFFFAOYSA-N 444.354 4.615 30 40 IJEB C=CC/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(NC(C)=O)cc1 105759637 KZPIGYNNUXZWOS-KCZJJMMHSA-N 442.491 4.745 30 40 IJEB Cc1cccc(Cc2nc(SCc3ccc(Br)cc3)nc(N)c2C#N)c1 223671246 WMJRCHRQQRZMIN-UHFFFAOYSA-N 425.355 4.885 30 40 IJEB C=CCN(c1ccc(C(=O)Nc2cccc(Cl)c2)cc1)S(=O)(=O)c1ccccc1 224370005 SDJCJJFXGXMFCP-UHFFFAOYSA-N 426.925 4.974 30 40 IJEB COCCn1c(C)cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1C 409295435 FGDINLZQNMHEOI-UHFFFAOYSA-N 440.503 4.757 30 40 IJEB COc1c(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409305063 LMHOXDHZNDCFKI-UHFFFAOYSA-N 440.415 4.609 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1 1531230401 UPCGVSUYKJUBLO-WQEJZQBCSA-N 427.346 4.621 30 40 IJEB CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc2ccccc2c1 796573 ISIXXNNOCDWKON-NRFANRHFSA-N 440.528 4.971 30 40 IJEB O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C\c1ccc(C(=O)O)cc1 8821130 FNPAHNXULVIQJE-AUWJEWJLSA-N 426.803 4.949 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)cc1Cl 9334484 YPPYGKBTCHWEMC-FQEVSTJZSA-N 438.842 4.666 30 40 IJEB C#CCOC(=O)/C=C/c1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 226336084 VHUFMOUXQCYJJT-CMDGGOBGSA-N 435.701 4.880 30 40 IJEB CCOc1cc(/C=C2\S[C](Nc3ccc(Cl)cc3C)NC2=O)ccc1OCC#N 408801114 TWCHNDWHLTWZAM-UHFFFAOYSA-N 428.921 4.712 30 40 IJEB N#Cc1ccc(Nc2cccc(C3CCN(Cc4cccn4-c4ccccn4)CC3)n2)cn1 585294053 NETCFJRUCDGWGP-UHFFFAOYSA-N 435.535 4.657 30 40 IJEB C=CCOc1c(Br)cc(/C=C2\N=C(c3ccccc3)OC2=O)cc1OCC 2071188 QYPNZWMZWKBTKX-ATVHPVEESA-N 428.282 4.757 30 40 IJEB N#CCCNC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccc(Cl)cc1)CC2 12693864 BKMQTDBNTOWLLL-SAPNQHFASA-N 445.906 4.562 30 40 IJEB CCOc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3Cl)CC(=O)N2CC)cc1 13423938 OVLACMRKANQUTJ-GLEDVZQVSA-N 431.945 4.719 30 40 IJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cccs1)c1c([nH]n(-c3ccccc3)c1=O)N2 18199999 KDNAWTGAAHCLQE-LHSJRXKWSA-N 429.501 4.778 30 40 IJEB COc1ccc(/C=C/C(=O)c2nn(C)cc2Cl)cc1COc1ccc([N+](=O)[O-])c(C)c1 19634904 OLFWPZWIDBRXBM-XBXARRHUSA-N 441.871 4.774 30 40 IJEB CC(=O)Oc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 19990452 VMVMLIKSSUMALJ-HSZRJFAPSA-N 437.536 4.702 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3CC)cc1 65315079 KNSRQGGNECTWMI-UHFFFAOYSA-N 434.517 4.699 30 40 IJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3F)ccc2O1 102735376 STAWKSGLCMVKCJ-CIKQMSCWSA-N 443.474 4.771 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)cc1C 1531283334 YDAHUKUIOMZPOP-GHONEHJGSA-N 428.330 4.872 30 40 IJEB COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1 6136590 QUYVDAGDRIZLEF-UHFFFAOYSA-N 449.498 4.658 30 40 IJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)ccc1OC 8452349 WQZHSECHRWWCDY-ZSICUCBDSA-N 440.521 4.504 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1 9303793 BYJCJJDLDGGEDR-CYBMUJFWSA-N 442.928 4.633 30 40 IJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102733947 BQSUYNZWWMXDTC-NHFXJNLRSA-N 438.867 4.661 30 40 IJEB CCOc1c(Cl)cc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1OC 408792093 HSMHHIIZMSNJGK-QIHNDPBESA-N 446.912 4.679 30 40 IJEB CCOC(=O)Cn1c(C)c(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)c2ccccc21 408811670 AGVKTVPVXPLOCX-NDENLUEZSA-N 437.496 4.544 30 40 IJEB CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Cl)c1 409288158 DJAYXTNJBLVLRK-UHFFFAOYSA-N 434.721 4.698 30 40 IJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(F)cc2)o1 409297859 MTBRAXVDPBDNQX-UHFFFAOYSA-N 426.245 4.749 30 40 IJEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)cc1 2098748 DCLKCIUFPBXKSY-QRVIBDJDSA-N 446.455 4.686 30 40 IJEB biogenic CCN1C(=O)/C(=C/c2cc(C)n(CC)c2C)S/C1=N/c1ccc(N2CCOCC2)cc1 20030313 FZCBKPBZVYXVQT-YFGQCYJXSA-N 438.597 4.585 30 40 IJEB Cc1cccc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)c1C 20575872 OBCCMZALTYMSPG-NDENLUEZSA-N 442.537 4.990 30 40 IJEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)Cc3ccc(OC(F)F)cc3)c2)c1 30930893 UFJCZDJCNWGSTI-UHFFFAOYSA-N 435.426 4.656 30 40 IJEB Cc1cc(C)c(N/N=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)c(C)c1 95215282 CGIAYRGXJQTGIZ-WNAAXNPUSA-N 427.464 4.739 30 40 IJEB C=CCN(c1cccc(Cl)c1C)S(=O)(=O)c1ccc(OC)c(Br)c1 224882426 RQPHJPMMPLNFDR-UHFFFAOYSA-N 430.751 4.801 30 40 IJEB COC(=O)c1ccc(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cc3)c2C)cc1Cl 408913526 VIVLJMPHYOPHOF-FMCGGJTJSA-N 426.860 4.888 30 40 IJEB CCOc1cc(Br)c(/C=N/n2c(S)nnc2-c2ccccc2)cc1OCC 409056876 FACKSMVVZSTTDA-CIAFOILYSA-N 447.358 4.676 30 40 IJEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CCCC)C2=O)cc1OC 409062390 SXLSXJLIHXPETI-PTNGSMBKSA-N 426.332 4.859 30 40 IJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)c1OCC#N 409405108 SRQWESMWIBBHOI-UHFFFAOYSA-N 444.878 4.510 30 40 IJEB CCCCn1cc(CN2CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC2)c(C)n1 585295341 VWESEBBFACFYPU-UHFFFAOYSA-N 435.601 4.838 30 40 IJEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1 8817566 ZLXYUANNZUCZBR-XMMPIXPASA-N 442.515 4.992 30 40 IJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(OC)cc2)cc1 9272446 ISQFKFNLCRZKDS-HSZRJFAPSA-N 429.472 4.877 30 40 IJEB Cc1c(C)n(-c2ccccc2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 9303516 ZKVPJYQWDFUKGY-RPPGKUMJSA-N 430.899 4.889 30 40 IJEB CC(C)[C@](C)(C#N)NC(=O)CSc1nc2cc(Cl)ccc2n1Cc1ccccc1 9716370 QNYYGOWRIXGDET-QFIPXVFZSA-N 426.973 4.885 30 40 IJEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)cc(Br)c1OCC#N 16195346 RKORMJZJARCFAW-FOKLQQMPSA-N 430.327 4.923 30 40 IJEB C[C@H]1CCCN(Cc2c(O)ccc3c2O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)C1 20650327 CQEZUTLYWOFDHN-DGKJUAPTSA-N 441.911 4.760 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(F)cc2)cc1 102495496 YIAZBYHMCITRBZ-AYWGPLOBSA-N 446.478 4.631 30 40 IJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)s1 102797593 UZSQVNBYKVYNJN-HVESIFNPSA-N 425.535 4.658 30 40 IJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)cc1 102930068 KPMMIGRMHRKJBV-JBCNATCCSA-N 434.517 4.554 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC)cc1OCC 408881804 MSMZYRRQUKGZHU-JOCHJYFZSA-N 433.504 4.616 30 40 IJEB O=C1N[C@H](c2ccccc2)C(C(=O)c2ccccc2)=C1Nc1ccc(Br)cc1 1102281 WLFPPPVFACLARH-HXUWFJFHSA-N 433.305 4.869 30 40 IJEB C=CCSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4 2280158 QSWYQIKLDZVYGI-UHFFFAOYSA-N 438.578 4.651 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1cccc(Cl)c1 2450751 VHHAWVAIVBWCOG-UHFFFAOYSA-N 444.944 4.533 30 40 IJEB Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H](NC(=O)Nc2cccc(C#N)c2)C1 8623925 FXWGXFJJARIAKV-UYAOXDASSA-N 442.479 4.503 30 40 IJEB biogenic,in-vitro CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1 9075823 XAUHSPVYCGUIIH-NRFANRHFSA-N 434.517 4.710 30 40 IJEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)c1 9361232 SWBJMYBVRUHIAW-OAQYLSRUSA-N 434.879 4.522 30 40 IJEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccccc1OC 13286480 XWWXQRYCCRTBSI-QHQVFXOCSA-N 427.551 4.698 30 40 IJEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)Cc2cccc3cccnc23)cc1OC 40034490 FNRADYKYPXDWNH-QHCPKHFHSA-N 446.547 4.559 30 40 IJEB COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 96336839 XMBAVTARULETSF-JOCHJYFZSA-N 427.541 4.507 30 40 IJEB CCN1C(=O)/C(=C\c2ccc(Br)c([N+](=O)[O-])c2)S/C1=N/c1ccccc1 96609678 XQIWUACARSMTOD-YYUDZJCFSA-N 432.299 4.981 30 40 IJEB CCCCCCCCNC(=O)C[C@H]1S/C(=N\N=C(/C)c2ccc([N+](=O)[O-])cc2)N=C1O 100951510 YFQDAEVSSGYGMF-LSPPGFKNSA-N 447.561 4.614 30 40 IJEB COC(=O)c1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)cc1Cl 408996392 IAQVVKRFOZTBGN-UFFVCSGVSA-N 444.787 4.649 30 40 IJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cccc1CC 409334198 VYOGCNCSIWYPAT-UHFFFAOYSA-N 436.581 4.665 30 40 IJEB COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C)[N+](C)(C)CC3)OCO2 4028338 NLHLDHDELFUZNZ-XMHHWPDXSA-N 426.577 4.995 30 40 IJEB biogenic CCCC/N=C1\S/C(=C2\C(=O)Nc3ccc(Br)cc32)C(=O)N1CCCC 8821672 JHSCTNSXEANBFQ-FMLONXJGSA-N 436.375 4.644 30 40 IJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 9349739 ORPNPMQEDKBKHR-HSZRJFAPSA-N 428.488 4.647 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1 9374913 PZAUADAGQRXCDP-BXKMTCNYSA-N 449.547 4.748 30 40 IJEB biogenic N#Cc1c(C(F)(F)F)cc(-c2ccco2)nc1SCC(=O)c1ccc2c(c1)OCO2 12249835 JPYIZHRPSRVOCN-UHFFFAOYSA-N 432.379 4.936 30 40 IJEB N#Cc1cc([N+](=O)[O-])cnc1N1CCN(Cc2ccc(-c3cccc(Cl)c3)s2)CC1 32829904 PIESZLUUUIIZGO-UHFFFAOYSA-N 439.928 4.566 30 40 IJEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2ccccc2F)/C1=C(\O)c1ccco1 102497195 UFWWXKSLLPAAMM-GHNGSUTGSA-N 438.411 4.794 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 103908587 HHYJFDVMDIHQTN-QYRXPAGLSA-N 441.314 4.713 30 40 IJEB O=C(COc1ccc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Cl)Nc1ccccc1 408587863 AJRWIIBJOCNRJE-ZMOGYAJESA-N 439.855 4.816 30 40 IJEB COc1cccc(/C=N\c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1OCC(=O)O 409212651 RHFUFTRHQLHPKO-WWPWHYENSA-N 426.538 4.993 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 1444194 CWMIWWYWPNNHFR-FPWWFTSNSA-N 429.475 4.590 30 40 IJEB biogenic C=CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2nc3ccccc3s2)c2cc(C)ccc21 32070084 BOWFZPNWXBKFKT-XMMPIXPASA-N 441.516 4.601 30 40 IJEB C=CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(C)c(C)c2)c2cccc(Cl)c21 32070754 NUTCPMISSPZHOZ-XMMPIXPASA-N 432.911 4.953 30 40 IJEB CC[C@@H](C(=O)Nc1ccccc1SCCC#N)n1nnc(-c2ccc(Cl)cc2)n1 95944756 OPSXDOJKSIBRNM-KRWDZBQOSA-N 426.933 4.589 30 40 IJEB C#CCOc1c(I)cc(CNc2ccc(Cl)cc2)cc1OCC 409180502 YREALNVVADACKK-UHFFFAOYSA-N 441.696 4.967 30 40 IJEB O=C(C1CCc2ccccc2CC1)N1C[C@H]2[C@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1538727320 SRHXRZODSUATIS-GJZGRUSLSA-N 441.362 4.811 30 40 IJEB CCOc1ccccc1/C=C1\Oc2cc(OC(=O)c3cccc([N+](=O)[O-])c3)ccc2C1=O 1826023 UYIDDBLWJYIBNE-XKZIYDEJSA-N 431.400 4.829 30 40 IJEB C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(C)cc2)s1 9330934 VXWWXUJYKNMVQC-MRXNPFEDSA-N 439.518 4.501 30 40 IJEB C[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccc(Cl)cc1 9483210 YMSWQBHFSRXDER-MRXNPFEDSA-N 437.971 4.920 30 40 IJEB COc1cc(/C=N/Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(Br)c1O 13532873 VAONCAWUTBWLAN-UFWORHAWSA-N 449.286 4.641 30 40 IJEB COc1cc(/C=C\C(=O)c2ccc(C#N)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 97992972 SLBIPYHPHKORSW-QPEQYQDCSA-N 433.485 4.539 30 40 IJEB O=C(NC(Nc1ccccc1)(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F 100228708 XNPXYGYEMHORGP-UHFFFAOYSA-N 436.196 4.776 30 40 IJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nccs2)cc1 102368721 ZQEBLLGGILAWHY-NHFXJNLRSA-N 434.517 4.865 30 40 IJEB COc1ccc(/N=C/c2ccc(N(CCC#N)S(=O)(=O)c3ccccc3)cc2C)cc1 104293104 NDYFCBAEYCYIET-NLRVBDNBSA-N 433.533 4.863 30 40 IJEB CC/N=c1/scc(-c2ccccc2Br)n1/N=C/c1ccc(NC(C)=O)cc1 105312553 MGKMETVGANQSSB-KNZXMQTDSA-N 443.370 4.740 30 40 IJEB C=C1CC[C@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 253589859 ALTRINCJVPIQNK-JXFAIJNBSA-N 428.613 4.605 30 40 IJEB biogenic,in-vitro COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccccc1F 408748478 AUDOANITNWTDRZ-VROXFSQNSA-N 430.823 4.816 30 40 IJEB COc1cc(-c2c(-c3ccc(C)cc3)cnc(N)c2C#N)cc(Br)c1OCC#N 408985045 KVQDAWBFQNGGIS-UHFFFAOYSA-N 449.308 4.851 30 40 IJEB O=C(ONC(=O)c1sc2cc(F)ccc2c1Cl)c1cccc(Br)c1 3229537 GINGWGYJWHEQJF-UHFFFAOYSA-N 428.666 4.958 30 40 IJEB COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)c(Cl)c3)S2)cc1 9850558 RDWLAYXAZJFKPQ-LTUQMTLXSA-N 438.336 4.592 30 40 IJEB O=S(=O)(Nc1ccc(F)cc1)c1ccc(/N=C/c2cc(Br)ccc2O)cc1 12374605 HCFTXMIJZPFTRL-WSDLNYQXSA-N 449.301 4.845 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)c1ccc(OC)cc1 12391964 YPPMWTOECVNPIR-UHFFFAOYSA-N 442.512 4.524 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cccnc2)C1 19015815 IJJUPSRWLZZHRO-NDEPHWFRSA-N 439.559 4.516 30 40 IJEB O=C1/C(=C/NCc2ccccc2Cl)S(=O)(=O)N(Cc2ccccc2)c2ccsc21 20575631 ALZPTVCBCQWFTK-UYRXBGFRSA-N 444.965 4.565 30 40 IJEB COc1cc(/C=C/C(=O)c2ccc(NC(=O)NC(C)C)cc2)cc(Br)c1O 32075239 ASBSGEKNHSTKIF-RUDMXATFSA-N 433.302 4.589 30 40 IJEB N#Cc1ccc(Sc2nnc(-c3ccc(Br)o3)n2Cc2ccccc2)nc1 58614894 NIEPDFIHXCBADL-UHFFFAOYSA-N 438.310 4.767 30 40 IJEB COCc1c([N+](=O)[O-])c(/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)[nH]c(=O)c1C#N 108208282 FNMMGDZGPCHARJ-FNORWQNLSA-N 445.353 4.750 30 40 IJEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OCC)cc3)c2C)SC1=S 208680233 ADCTZIKZFWJPKG-UYRXBGFRSA-N 426.563 4.658 30 40 IJEB C#CCOc1c(CC=C)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OCC 408776300 NIBYTDNPNVJRCX-LMTOTAIGSA-N 448.588 4.988 30 40 IJEB CCCCCCNC(=O)c1c(N)n(/N=C/c2ccccc2C)c2nc3ccccc3nc12 8836229 AJPRBHOLSZTQMG-LQKURTRISA-N 428.540 4.667 30 40 IJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9046755 FSZRDGRDFIBLJM-HSZRJFAPSA-N 444.462 4.564 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2ccc(F)cc2)cc1 9110420 CHYGGQOOZKMRHY-NRFANRHFSA-N 431.419 4.615 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(Cl)c1 9309129 FSTCZXAOEYQRDE-UHFFFAOYSA-N 427.961 4.581 30 40 IJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2ccccc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 13059406 OWEBWRLMVDXFLG-KBMIEXCESA-N 439.515 4.983 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(OC)ccc2Cl)nnc1-c1ccc(OC)cc1 32611893 XVBRCKHNZLGLQW-UHFFFAOYSA-N 444.944 4.533 30 40 IJEB COc1cc([N+](=O)[O-])cc(/C=N/c2ccc(NC(=O)c3cccc(Cl)c3)cc2)c1O 38179854 SLJWYDPDGODTLJ-FSJBWODESA-N 425.828 4.965 30 40 IJEB COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1C(=O)O 409044304 BSRXUHSXEXKIAY-UHFFFAOYSA-N 437.536 4.709 30 40 IJEB C=CCc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(OC)c1OCc1ccc(F)cc1 409101732 QURNUYLYINURBI-VULFUBBASA-N 436.443 4.891 30 40 IJEB O=C(C[C@H]1S/C(=N\c2ccc(Cl)cc2)NC1=O)Nc1ccc(Cl)cc1Cl 996837 ABVPKQGXPQPAHZ-CQSZACIVSA-N 428.728 4.895 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccco2)cc1 1413524 RLUVGKLXXLGUCE-QHCPKHFHSA-N 442.471 4.591 30 40 IJEB O=C1ON=C(c2ccc(Cl)cc2)/C1=C\c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 2076661 DUJNXQCHXZYQLM-DEDYPNTBSA-N 448.818 4.812 30 40 IJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(N(CC)CC)cc1 4047043 IVWRDCMXXZSZPF-HSZRJFAPSA-N 442.625 4.797 30 40 IJEB COc1cc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 4168443 UPINDSMBISZAES-XMMPIXPASA-N 446.547 4.952 30 40 IJEB CCOc1ccc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)c(OCC)c1 8400430 QSSALCBNGKPIME-YACCPEJUSA-N 426.538 4.734 30 40 IJEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)Nc3ccc4oc(=O)ccc4c3)c(C)c12 12896984 DXUFJCFPSSCIHG-UHFFFAOYSA-N 445.471 4.652 30 40 IJEB biogenic COc1cccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)c1OC 13483937 TZNGWQAZKJEKHK-NRFANRHFSA-N 448.548 4.610 30 40 IJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1cc(F)ccc1C 14133476 DMVWIJOMEHPAAA-UHFFFAOYSA-N 440.544 4.838 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1C 26779490 BBARPQNVSPAMER-QHCPKHFHSA-N 428.488 4.880 30 40 IJEB CCCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 27020946 PWPACRRTRPKNOR-GHTZIAJQSA-N 441.549 4.684 30 40 IJEB CC1=C2CC[C@H]3[C@@](C)(CC[C@@]4(C)[C@@H]5C[C@@H](C)C(=O)[C@@H](O)[C@]5(C)CC[C@]34C)[C@@H]2C[C@H](O)C1=O 40378969 UUGCGHAFZPEHIC-OIOGIDCRSA-N 442.640 4.862 30 40 IJEB biogenic,in-vivo CCCCCCCC1=NN2C(=N)/C(=C/c3cc(OC)c(OC)c(OC)c3)C(=O)N=C2S1 97964974 ZBKAEPCORURCRA-JIXASPRGSA-N 444.557 4.692 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccsc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 100648432 MVSWUQUXAJXQLG-OPAMFIHVSA-N 431.517 4.736 30 40 IJEB C=C(/C=C\C(=C/C)N1N=C(C)/C(=C\c2ccc(-c3ccc4c(c3)C(=O)NC4=O)o2)C1=O)CC 102209002 DZVYXLGRIWUMJA-CUYGHCMISA-N 441.487 4.858 30 40 IJEB CC(C)Oc1ccc([C@@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102374238 FTXDFROJDUZKRH-ZHHPLPSFSA-N 446.478 4.630 30 40 IJEB CCN1C(=O)/C(=C\c2cccc(Br)c2)S/C1=N\c1ccc(C(=O)O)cc1 210531191 GPJYCYRTWDSHDL-BRQLWOPXSA-N 431.311 4.771 30 40 IJEB Cc1ccc(C(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@]2(O)C(C)(C)C)cc1 408920873 LILGQZVYLCAXTE-HNNXBMFYSA-N 428.348 4.765 30 40 IJEB COc1ccc(N=C2S/C(=C\c3cccn3-c3ccc(N(C)C)cc3)C(=O)N2C)cc1 408961912 VMHUHYGFLMMHLK-HNYZTYFESA-N 432.549 4.786 30 40 IJEB CCN1C(=O)/C(=C\c2cccn2-c2cccc(C(=O)O)c2)S/C1=N/c1ccc(OC)cc1 409222254 WJZKBMIHSKHXBC-KWZOLKRCSA-N 447.516 4.808 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(OC)c1 409331396 CUHMNPSWYKBWTN-ZDUSSCGKSA-N 444.329 4.572 30 40 IJEB Cc1c(C(=O)N2CCCCC2)sc(NC(=O)c2ccc(Br)cc2)c1C#N 706320 AOXOTCDFVUANSQ-UHFFFAOYSA-N 432.343 4.569 30 40 IJEB CN(/C=C/C(=O)c1ccc(Br)cc1)OC(=O)c1cccc(C(F)(F)F)c1 3118753 UVLSKRQEBBNSJN-MDZDMXLPSA-N 428.204 4.868 30 40 IJEB N#C[C@H](c1nc2ccccc2nc1NCC1CCCCC1)S(=O)(=O)c1ccc(F)cc1 8879612 RESGMOYIUBVHQO-OAQYLSRUSA-N 438.528 4.800 30 40 IJEB CCCCN1C(=O)[C@@H](CC(=O)NCC)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 9846422 RXEZSWSRIFNGRJ-SKSQCXPCSA-N 435.899 4.617 30 40 IJEB CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3cccc(Cl)c3)N(CC)C2=O)c1 9846436 DAMOGCXEZXMIAN-GOTYSUTNSA-N 431.945 4.719 30 40 IJEB CC(C)c1ccc(/C=N/Nc2nc(-c3ccc(S(=O)(=O)N(C)C)cc3)cs2)cc1 12615137 CVROLLJSGVZHDN-LPYMAVHISA-N 428.583 4.630 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCC(O)(c5ccc(Cl)cc5)CC4)[C@H]3C[C@@H]12 12866668 WXTDWTMLFMQYPE-LEKAPFLCSA-N 444.015 4.938 30 40 IJEB biogenic FC(F)(F)/C(=N/C1(C(Cl)(Cl)Cl)Oc2ccccc2O1)NCc1cccnc1 13054135 CPIBELHDAGXPJP-UHFFFAOYSA-N 440.636 4.627 30 40 IJEB CCOc1cc(/C=C2\S/C(=N\c3ccc(F)cc3)NC2=O)c(Br)cc1O 13424444 FVJXMTVRDHWMBH-PXNMLYILSA-N 437.290 4.584 30 40 IJEB COc1ccc([C@@H]2CCCN2CC(=O)Nc2sc3c(c2C#N)CCCCC3)c(OC)c1 15518713 IHAZQFCTUXNKOD-FQEVSTJZSA-N 439.581 4.681 30 40 IJEB COc1ccc(CN/N=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)cc1OC 20196209 XILLWQGWZOEBNI-AFUMVMLFSA-N 442.357 4.998 30 40 IJEB COc1cc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)ccc1O 22056448 CAAKRPRWCVWYAO-AREMUKBSSA-N 440.584 4.790 30 40 IJEB in-vitro COc1cc(/C=C2/S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc(Br)c1OC 32916765 BSLBFZDXPNGGFF-LICLKQGHSA-N 447.354 4.975 30 40 IJEB N#CCN(C(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccccc1 36822239 SWBDPUYYLRQCJS-UHFFFAOYSA-N 437.528 4.854 30 40 IJEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1ccccc1Cl 408755098 YMAXBPVWISEPBU-VGOFMYFVSA-N 438.690 4.902 30 40 IJEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccccc3Cl)c(Br)c2)C1=O 409131203 MKPHULVDKNNWMX-GZTJUZNOSA-N 447.716 4.760 30 40 IJEB C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@@H](C(C)C)OC3 2314575 UWGMECPEJWXJBF-KRWDZBQOSA-N 428.579 4.831 30 40 IJEB C[C@H]1CCc2c(sc3ncnc(SCC(=O)N(CCC#N)c4ccc(F)cc4)c23)C1 3430555 JCAWDMSLNSXCDA-AWEZNQCLSA-N 440.569 4.994 30 40 IJEB CCN(CC)c1nc(N/N=C/c2ccc(O)cc2)nc(Nc2ccc(C)c(Cl)c2)n1 8872891 ZPHWQKUVJBCNMO-YDZHTSKRSA-N 425.924 4.575 30 40 IJEB C=CCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3c(C)c(C)cc(C)c3C)cc21 9171112 KEXVKWFDYKOQOD-UHFFFAOYSA-N 442.581 4.659 30 40 IJEB CC[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCc1ccc(OC)cc1 10343853 RNMHSWQQEPFNID-QFIPXVFZSA-N 447.579 4.665 30 40 IJEB CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1cc(Cl)ccc1Cl 13566885 IZGWGEJMTILDKV-ACNSNUFOSA-N 426.300 4.723 30 40 IJEB COc1ccc(C2=NN(c3ccc(Cl)cc3)C(=O)/C2=N\c2ccc(N(C)C)cc2)cc1 16186411 YHDFSIYBBJXIKG-RWEWTDSWSA-N 432.911 4.938 30 40 IJEB CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1 27525753 LPXNMIUBRXVWOU-ZMOGYAJESA-N 442.972 4.772 30 40 IJEB C=CCN(c1ccc(C(=O)NCc2cccc(Cl)c2)cc1)S(=O)(=O)c1ccccc1 224508963 NSVGUVUXRPQEKS-UHFFFAOYSA-N 440.952 4.651 30 40 IJEB CC[C@@H](C)Oc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1OC 409282107 OTPDJAIPXAGOCA-CYBMUJFWSA-N 444.329 4.536 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1 8997025 GLUFVFRKDQSCMJ-HXUWFJFHSA-N 438.867 4.818 30 40 IJEB C[C@@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1ccc2c(c1)OCO2 9883516 QJXPYKHGSCVGBI-OAHLLOKOSA-N 446.484 4.622 30 40 IJEB Cc1cccc(-n2c(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)c1C 10275383 JUOBKMDGDGAULK-BVZFJXPGSA-N 448.592 4.538 30 40 IJEB COc1ccc(/C=N\n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)c(OC)c1OC 12467498 PNJAOMLVMODPBJ-QRVIBDJDSA-N 426.542 4.813 30 40 IJEB C=CCn1c(C)nn(CN2CCc3cc(OC)c(OC)cc3[C@@H]2c2ccccc2)c1=S 14198107 SVFDNPOAOQAUBN-QHCPKHFHSA-N 436.581 4.531 30 40 IJEB Cc1ccc(S(=O)(=O)N/N=C(/CSc2ccc(N(C)C)cc2)c2ccccc2)cc1 17004064 XBNCWIASBHTQQF-VHXPQNKSSA-N 439.606 4.536 30 40 IJEB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1 17095591 FXPRJFJZFZHWNE-AWEZNQCLSA-N 427.595 4.906 30 40 IJEB COc1ccc(N/C(S)=C(/C(=O)c2ccccc2Br)[n+]2ccccc2)cc1 20834529 CXFPORASHPLEHN-UHFFFAOYSA-O 442.358 4.796 30 40 IJEB C=CCn1c(COc2ccccc2CC)nnc1SCC(=O)Nc1ccc(Cl)cc1 32604345 QITHVTXDLARLEB-UHFFFAOYSA-N 442.972 4.990 30 40 IJEB CCOc1ccc2nc(SCC(=O)Nc3ccccc3Br)c(C#N)cc2c1 35314354 NIGBBCJVUROPKG-UHFFFAOYSA-N 442.338 4.998 30 40 IJEB COc1cc([C@@H](C#N)NC(=O)c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)cc(OC)c1OC 60342043 ZQMQMYJIOUTKKX-IAGOWNOFSA-N 442.581 4.920 30 40 IJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102872995 NQHZVVLRZIODJZ-NHFXJNLRSA-N 434.517 4.785 30 40 IJEB COc1cc(/C=N/OCc2ccccc2C#N)cc(Cl)c1OCC(=O)Nc1ccccc1 408595752 NHWHBTXZKUVEEJ-MZJWZYIUSA-N 449.894 4.788 30 40 IJEB CCn1c(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccco1 9789273 NJQMIXCVDIVGSU-ZDUSSCGKSA-N 441.582 4.879 30 40 IJEB Cc1cc(C)cc(NC(=O)[C@H](OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1 12877942 NDRIQYLWXNZZNH-XMMPIXPASA-N 441.487 4.692 30 40 IJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc([N+](=O)[O-])c3)c2C#N)C1 14271524 AAPMARAHUMWIBV-ZDUSSCGKSA-N 442.566 4.806 30 40 IJEB N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1 16172280 SRRJBBCSSCJQKP-HXUWFJFHSA-N 440.931 4.625 30 40 IJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(F)cc1)c1cc2ccccc2o1 16806166 UAKSLLIIHITFAP-JOCHJYFZSA-N 428.419 4.745 30 40 IJEB CSc1nc2n(n1)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(C[C@@H](C)CC1=O)N2 22608338 NJMRBVJRJOOYBI-QRQCRPRQSA-N 432.549 4.847 30 40 IJEB Cc1noc(C)c1CSc1ncccc1C(=O)NCC#Cc1cccc(C(F)(F)F)c1 24449342 OAJVEFVTVDHWQN-UHFFFAOYSA-N 445.466 4.779 30 40 IJEB CCCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc([N+](=O)[O-])cc1 44973531 FKAAFVDHIIKHIU-MRXNPFEDSA-N 439.541 4.670 30 40 IJEB C(=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1)\c1ccc2c(c1)OCO2 59500247 GWGXMWIFMBGKAC-ZVHZXABRSA-N 425.452 4.534 30 40 IJEB CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1c(F)cccc1Cl 97104962 LQRCVQKNSGTJBC-ZHRRBRCNSA-N 432.875 4.816 30 40 IJEB CCN1C(=O)/C(=C2/Sc3ccccc3N2CC)S/C1=N/CCCCCCC(=O)OC 102148877 ABZLJDPAEHRVLR-ZCGWOIPMSA-N 447.626 4.863 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102879092 DYEIMIVIKOYDTP-YDJIHCHBSA-N 446.484 4.833 30 40 IJEB O=C1/C(=N\Nc2nc3ccccc3s2)c2cc(C(F)(F)F)ccc2N1C1CSC1 223745616 OSBALXSJVHGEHI-JLPGSUDCSA-N 434.468 4.593 30 40 IJEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o1 409030933 FTDXKKGCFFMAJP-FINSYCMTSA-N 429.248 4.577 30 40 IJEB CCOc1ccccc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531347134 OIBDKISSJBVCQT-WQEJZQBCSA-N 428.330 4.953 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N(CC)c2ccccc2)nc2sc(C)c(C)c2c1=O 3556749 BWKYCXODVWAKEH-MRXNPFEDSA-N 427.595 4.795 30 40 IJEB CCc1ccccc1N1C(=O)C[C@H](c2cc(OC)c(OC)cc2OC)C2=C1CCCC2=O 13567910 XYCMJLKGRIUPIC-GOSISDBHSA-N 435.520 4.802 30 40 IJEB N#Cc1c(NC(=O)COc2ccc(NC(=O)c3ccccc3)cc2)sc2c1CCCC2 32666297 DEEKLHNIHACHTO-UHFFFAOYSA-N 431.517 4.768 30 40 IJEB CCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)S/C1=N/c1ccc(C(=O)OC)cc1 96592057 MKEOJIVWPDXRRH-WNEPPRNQSA-N 430.913 4.759 30 40 IJEB O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1 104108595 AVYBKNPLQYZXJZ-JBCNATCCSA-N 448.862 4.870 30 40 IJEB CC(C)COc1ccc(/C=N/Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)cc1 408604165 TVKPYQPWHRRJHV-YZSQISJMSA-N 445.571 4.508 30 40 IJEB COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccc(N4CCOCC4)cc3)c2C)c(C)c1 408932366 WFXVTFBHDADBTN-WPWMEQJKSA-N 431.536 4.776 30 40 IJEB COc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)ccc1OCc1ccc(C#N)cc1 409043074 ZHCFZRJDDPSQBV-ORBVJSQLSA-N 449.326 4.860 30 40 IJEB C#CCOc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1 409289217 LKVFZQGSUHOEMQ-UHFFFAOYSA-N 449.466 4.713 30 40 IJEB CN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N\c1ccc(Cl)c(Cl)c1 1416280 OVWBZVLSMCKTFE-ACNSNUFOSA-N 426.300 4.723 30 40 IJEB COc1ccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2-c2ccccc2)cc1 3269283 MATZQBYXEODOGM-UHFFFAOYSA-N 447.545 4.607 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(O)c(OC)cc5[C@@H]4C)[C@H]3C[C@@H]12 4082415 KWBZASDHYSHVQB-APGSGDLVSA-N 425.569 4.634 30 40 IJEB biogenic Cc1c(C#N)c(NC(=O)CN(Cc2ccco2)Cc2ccco2)n(-c2cccc(F)c2)c1C 8780226 IVEPFFYUEKQBRU-UHFFFAOYSA-N 446.482 4.932 30 40 IJEB COc1ccc2c(c1)c(/C=C1/Oc3cc(OCC(=O)OC(C)(C)C)ccc3C1=O)cn2C 8993623 QZOLADXWXZWHPX-LSHDLFTRSA-N 435.476 4.524 30 40 IJEB C=CCn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)Nc1ccc2c(c1)OCO2 9120726 CGUOGKSCOJCYDM-UHFFFAOYSA-N 427.913 4.849 30 40 IJEB COc1ccc(/C(CC2CCC(OC)CC2)=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 13403415 HICAHQYAQPLREC-FLFQWRMESA-N 442.472 4.923 30 40 IJEB C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1 14183313 ARLVFDKUSVSKRL-LBPRGKRZSA-N 443.985 4.910 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2cccnc2)C1 19015803 GZGBSHGBXYZODE-NDEPHWFRSA-N 439.559 4.516 30 40 IJEB CCc1ccc2nc(NCCNC(=O)Nc3ccccc3C(F)(F)F)c(C#N)cc2c1 35311100 XIGWNYBLDHCBGR-UHFFFAOYSA-N 427.430 4.921 30 40 IJEB Cc1cc([N+](=O)[O-])cc(/C=N/c2c(Br)cc(O)cc2Br)c1O 38162485 RHGUAENAPOUXOS-UBKPWBPPSA-N 430.052 4.590 30 40 IJEB Cc1ccc(Cl)cc1N1C(=O)N(Cc2ccc(C#N)cc2)c2ccccc2S1(=O)=O 8608511 DEVZDSGQMGKYTG-UHFFFAOYSA-N 437.908 4.856 30 40 IJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3c(Cl)cccc3s2)cc1 9404137 HQDSKLNLSZRPRF-UHFFFAOYSA-N 447.969 4.565 30 40 IJEB COc1ccc(-c2nc3n(n2)[C@@H](c2cccc(OC)c2)C2=C(CC(C)(C)CC2=O)N3)cc1 9731759 REOHMQQTFGFOES-QFIPXVFZSA-N 430.508 4.620 30 40 IJEB C[C@H](NC(=O)CSc1nc2c(c(-c3cccs3)c1C#N)CN(C)CC2)c1ccccc1 12856669 JQCVUKBJLQLUPV-INIZCTEOSA-N 448.617 4.639 30 40 IJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(F)cc1 13841984 GKKYQKJELZMYQY-UHFFFAOYSA-N 432.908 4.566 30 40 IJEB O=C1C(=O)N(C[C@@H]2CCCO2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1cccs1 102863419 RTJQYORUCBOHPM-INYZNFKRSA-N 438.332 4.656 30 40 IJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O 408534582 TUJYXPDXQKVPBX-ODLFYWEKSA-N 442.924 4.888 30 40 IJEB C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(OC)c(Cl)c3)C(C)=C2C(=O)OC)c1 409016890 ATGSIDFMEAAPAZ-UYRXBGFRSA-N 439.895 4.791 30 40 IJEB CCOc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Br)c1O[C@H](C)CC 409068021 HBDAEGVTFMTPMS-KIHMUJGBSA-N 437.294 4.774 30 40 IJEB COc1ccc(OC)c([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 823699 HPKUKLLSCVKVBR-HSZRJFAPSA-N 439.552 4.794 30 40 IJEB N#Cc1c(N2C(=O)c3cc([N+](=O)[O-])cc4cc([N+](=O)[O-])cc(c34)C2=O)sc2ccccc12 3067186 PXXHRJWTOOWTOI-UHFFFAOYSA-N 444.384 4.543 30 40 IJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1Br 6177496 COGCFMUGYKGCBL-GCKAQTDUSA-N 441.325 4.680 30 40 IJEB N#C/C(=N/Nc1ccc(Br)cc1)c1nc(-c2cccc([N+](=O)[O-])c2)cs1 9075305 VGPOMOVTYYKLII-JCMHNJIXSA-N 428.271 4.821 30 40 IJEB CCCCOc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2c2cc(C)on2)cc1 9242542 XZSIRMAQUHRPTF-NRFANRHFSA-N 436.464 4.846 30 40 IJEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl)c1cccs1 9272854 IZVBEKULCQVTLA-SJCJKPOMSA-N 438.332 4.812 30 40 IJEB C[C@H](Oc1ccc(F)cc1)c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCC3)o1 12987641 KPCZILPUHDVXFM-NSHDSACASA-N 444.513 4.501 30 40 IJEB COc1ccc(N2COc3ccc4c(c3C2)O/C(=C\c2ccc(OC)c(OC)c2)C4=O)cc1 13722884 WMWMONUJAAWMIO-CFRMEGHHSA-N 445.471 4.685 30 40 IJEB COC(=O)[C@]1(C#N)[C@@H]2c3ccccc3C=CN2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 35369285 ZAPGXAOOUHCFON-CBZDIVBHSA-N 434.495 4.746 30 40 IJEB Cc1cc([N+](=O)[O-])cc(/C=N/c2ccc(N3C(=O)c4ccccc4C3=O)cc2Cl)c1O 38162653 GWRBZCWSDQDRTD-BHGWPJFGSA-N 435.823 4.813 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C)cc2)cc1 102714642 NAGQHJUKYSFJON-MOBKVPTQSA-N 432.476 4.707 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1cccc2ccccc12 409084730 WAIMIJDMBBRGBZ-QSOFVQISSA-N 448.522 4.806 30 40 IJEB Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 2233075 KXWRZGSURRGCIK-MZJWZYIUSA-N 440.894 4.955 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1Cl 9044086 FMCHUKOOOBUKPO-QFIPXVFZSA-N 448.906 4.912 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C(C)C)cc2)cc1 12487811 MMEKNTOZAXNHIM-QHCPKHFHSA-N 428.488 4.997 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3ccccc3)c(Br)c2)nc1 15228762 DHZZJJZZVQLAAC-SSDVNMTOSA-N 427.258 4.777 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 17056787 HEDQRONJLRIXMI-LJQANCHMSA-N 433.533 4.927 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C(C)C)cc2)cc1 102877681 VRNCCTZLJRPATN-NXLSWJSLSA-N 443.547 4.827 30 40 IJEB C/N=C1/S/C(=C/c2cc(Br)ccc2OCc2cccc(F)c2)C(=O)N1C 408928340 ACDPLSLBCGDEJL-GWVBHJPQSA-N 435.318 4.699 30 40 IJEB COc1cc(OC)c(OC)cc1/C=C1/SC(=Nc2cccc(Cl)c2Cl)NC1=O 408966720 QCZVLNBNTYBPRO-LZYBPNLTSA-N 439.320 4.911 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cccc(OC)c1 2448493 FUQZCJWUHDXMQE-UHFFFAOYSA-N 444.944 4.533 30 40 IJEB Cc1cccc(/N=C(\O)c2ccc(F)c(S(=O)(=O)NCc3ccccc3Cl)c2)c1 3022348 GUCUPRRZKMJQCT-UHFFFAOYSA-N 432.904 4.902 30 40 IJEB N#Cc1ccc(NC(=O)c2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 3213642 XLUFGPCJIXMKHT-UHFFFAOYSA-N 445.422 4.630 30 40 IJEB C=CCn1c(COc2ccc(F)cc2)nnc1SCc1cc(Cl)c2c(c1)OCCO2 9883623 RZHVRIVQLVSBRX-UHFFFAOYSA-N 447.919 4.899 30 40 IJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1cccc(C)c1C 14133364 HTRZMBUGCZYWGO-UHFFFAOYSA-N 436.581 4.953 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)c2ccccc2)C1 19015777 YXRZCLQYZYUPCO-NDEPHWFRSA-N 439.559 4.516 30 40 IJEB O=[N+]([O-])c1ccc(/C=N\Nc2nc(NCc3ccccc3)nc(Nc3ccccc3)n2)cc1 34704699 RSPFTEJYDVCHDY-XYGWBWBKSA-N 440.467 4.582 30 40 IJEB Cc1sc(-n2c(C)cc(/C=C3/C(=O)N(Cc4ccco4)C(=O)N=C3O)c2C)c(C#N)c1C 83295050 AIJJHRGWJBPCMK-GIJQJNRQSA-N 448.504 4.739 30 40 IJEB COc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)ccc1O 100297657 LHWQRKLSVSLESV-BVYAJCBJSA-N 441.483 4.892 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)(C)C)cc2)o1 102430991 XWFXLLCVDOFSJT-HOGKFDNTSA-N 430.504 4.902 30 40 IJEB Cc1cc(/N=C\c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)cc([N+](=O)[O-])c1C 408849967 BVFNYFVFGYLVFY-MYKKPKGFSA-N 435.436 4.766 30 40 IJEB C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OCC)c2)C1=O 1154704 AOOPJFIMLDLBOO-MOSHPQCFSA-N 427.909 4.987 30 40 IJEB Cc1c(Cl)ccc2c1NC(=O)/C2=C1\S/C(=N/c2ccc(Br)cc2)NC1=O 8431871 UQIVLPQRXFTEOJ-SQFISAMPSA-N 448.729 4.625 30 40 IJEB CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 8817946 QIPWZAIBBXZXNA-HSZRJFAPSA-N 428.488 4.647 30 40 IJEB COc1ccnc(Oc2ccc(F)cc2)c1C(=O)/N=C\NOCc1ccc(F)cc1Cl 13858373 BDXFWJAVVOJRBQ-UHFFFAOYSA-N 447.825 4.704 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1cccs1 17198452 ZWORDRTYEPIPMN-NRFANRHFSA-N 443.565 4.706 30 40 IJEB COc1ccc2nc(NCCCNC(=S)Nc3cccc(Cl)c3)c(C#N)cc2c1 35312351 ZJGLZNAFAJOBRG-UHFFFAOYSA-N 425.945 4.557 30 40 IJEB O[C@@H]1OCCC[C@@H]1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 68568612 INPBQMFNNZOWOC-CRCLSJGQSA-N 436.620 4.740 30 40 IJEB biogenic Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2nnc(C)s2)cc1 102369352 FTQKMJHFXMDVJQ-NHFXJNLRSA-N 449.532 4.568 30 40 IJEB C=CCOC(=O)c1cc(I)c(OCc2ccccc2)c(OCC)c1 216833247 IEQCPPPHBSMNSY-UHFFFAOYSA-N 438.261 4.612 30 40 IJEB CC/N=C1/S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)C(=O)N1CC 408929961 QCPJCWOOLZAVFB-DRJFBDSASA-N 442.453 4.607 30 40 IJEB CCOc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c(Br)cc1O 408964028 FGFMLNYUDPILCF-RQZCQDPDSA-N 433.327 4.753 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccccc3Cl)C(C)=C2C(=O)OC)cc1OC 409061245 CDOHEZLVKWLXIS-LGMDPLHJSA-N 439.895 4.791 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1cccc(C)c1 409292008 FCHMNAWXKOHNCC-UHFFFAOYSA-N 435.325 4.703 30 40 IJEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccc(O)cc1O 409325518 ZMZSHAXFUCFQAC-UHFFFAOYSA-N 442.313 4.500 30 40 IJEB C=CCOc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 1531111912 NMDNDCKESQULPV-OYKKKHCWSA-N 440.341 4.904 30 40 IJEB COc1ccc([C@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1OC 9379642 JKFDOINLEPFGLP-VVHPTMTISA-N 441.483 4.886 30 40 IJEB C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(Br)cc3F)c2C)C1=O 13942374 DHKHOURAYVPYLK-MFOYZWKCSA-N 433.302 4.665 30 40 IJEB CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(OC)c(OCC)c3)C(=O)N2C)cc1 16688813 AGIXRDBRTPCZLU-ZSICUCBDSA-N 440.521 4.504 30 40 IJEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(C)c(C)c4)cnn32)cc1 44859318 CANIBTTWEMGACM-DEOSSOPVSA-N 442.519 4.783 30 40 IJEB C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@H]1c1ccccc1C 100951280 IGAKEDFZLPSFBI-SFHVURJKSA-N 425.554 4.531 30 40 IJEB CCCOc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102856426 XEXNBSOFTGWSII-SBXHHDGASA-N 442.515 4.801 30 40 IJEB O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2ccc(F)cc2)/C1=C(O)/C=C/c1ccccc1 102871431 QSQYGJQYAYILDM-MDLVTALHSA-N 443.430 4.706 30 40 IJEB O/N=C1/C[C@@H](Sc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2)[C@H]2CO[C@H]1O2 105260621 CRCGPAKBIIZFSD-FCJQNNKVSA-N 447.438 4.752 30 40 IJEB O=C1NC(=O)N([C@@H]2C[C@H]3CC[C@H]2C3)C(=O)[C@H]1C=Nc1ccc(/N=N\c2ccccc2)cc1 408532039 HXQOAQMYGCQCAF-IRIFTKBXSA-N 429.480 4.688 30 40 IJEB C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OCC 408893642 CKCWTQKMUCHTEF-UHFFFAOYSA-N 439.939 4.794 30 40 IJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc(F)c3)c(Br)c2)C1=O 409047482 NYSDVIGQARVFNF-WOJGMQOQSA-N 446.297 4.837 30 40 IJEB COc1ccc(Br)c2c1/C(=N/OC(=O)c1cc([N+](=O)[O-])ccc1Cl)CC2 409147490 ZGRHQIUHVUHTBJ-XSFVSMFZSA-N 439.649 4.527 30 40 IJEB Cn1cc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409290101 QTUCZQYFAXZAKJ-UHFFFAOYSA-N 437.341 4.830 30 40 IJEB CC(C)(C)OC(=O)N1CCC[C@H](c2cccc(C#Cc3cnc4ccc(Cl)cn34)n2)C1 2037844242 QMNBEABOWMIWHK-KRWDZBQOSA-N 436.943 4.897 30 40 IJEB COc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1OCc1ccc(Cl)cc1 657415 HFALIEYIDMRDML-ZVHZXABRSA-N 444.940 4.548 30 40 IJEB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)Nc3ccc(C#N)cc3)ccc12 3233854 KDDWBCAZRDJCSV-UHFFFAOYSA-N 438.483 4.890 30 40 IJEB COc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)c2ccccc2)ccc1OCc1ccccc1 9540042 KNUUQNBVCDRPQN-DEOSSOPVSA-N 428.488 4.785 30 40 IJEB CC[C@@H]1S/C(=N/N=C/c2cc(Br)ccc2OC)N(Cc2ccccc2)C1=O 13563984 UGOSNZOLYFIZAU-JOHJSAGNSA-N 446.370 4.702 30 40 IJEB C(=N/N=C(/c1ccccc1)C12CN3CN(CN(C3)C1)C2)\c1c2ccccc2cc2ccccc12 19324820 USWKMSNBPRAUGR-UKGQMINFSA-N 445.570 4.622 30 40 IJEB N#Cc1c(NC(=O)CCN2CCN(C/C=C/c3ccccc3)CC2)sc2c1CCCCC2 22787686 UDXMAIKJIOAUAU-JXMROGBWSA-N 448.636 4.548 30 40 IJEB CN(C(=O)Cc1csc(NC(=O)c2cccs2)n1)[C@@H](C#N)c1cccc2ccccc12 78968534 RBCIBZSTENLMHZ-IBGZPJMESA-N 446.557 4.876 30 40 IJEB CCCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc1OC 101141000 VGXZIOZOJHUCNN-UHFFFAOYSA-N 445.519 4.544 30 40 IJEB Cc1ccc(/N=N\c2ccc(N=C[C@@H]3C(=O)NC(=O)N([C@@H]4C[C@H]5CC[C@H]4C5)C3=O)cc2)cc1 408534504 MEGSVSMJSUAJHM-IPRIJETLSA-N 443.507 4.996 30 40 IJEB C=CCc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)cc(OC)c1O 408864433 VRMPCXGQCCGNOF-ZDLGFXPLSA-N 430.913 4.683 30 40 IJEB Cc1cc(N2CCOCC2)ccc1/C=C1\SC(=Nc2cc(Cl)ccc2C)NC1=O 409075032 WYDBDSIIBKOEEZ-NDENLUEZSA-N 427.957 4.685 30 40 IJEB C[C@@H](C(=O)O)n1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531384213 FIRBYGWONPBYEB-JEWIKEISSA-N 436.471 4.546 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)c(C)c1 1103565 RUVXSMJLRBBBEX-HSZRJFAPSA-N 446.478 4.706 30 40 IJEB O=C1CCCC2=C1[C@@H](c1cccc(O)c1)n1nc(SCc3ccccc3Cl)nc1N2 1282834 CKKWWEBAZKUBPC-HXUWFJFHSA-N 438.940 4.951 30 40 IJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(N(CC)CC)cc1 2237680 XIWLOCNATPMHGU-UHFFFAOYSA-N 441.626 4.693 30 40 IJEB O=C(Oc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1)c1cccc([N+](=O)[O-])c1 2255505 MQCXBXSDNMCFGS-UHFFFAOYSA-N 448.818 4.756 30 40 IJEB CCc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 9446990 XZDFHKITMDFRAG-OAHLLOKOSA-N 443.575 4.667 30 40 IJEB Cc1nc(N/N=C/c2cccc(Br)c2)nc(N(C)c2ccccc2)c1[N+](=O)[O-] 16249495 JCZTYLUZKMOQNQ-CIAFOILYSA-N 441.289 4.670 30 40 IJEB C=C(C)Cn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1ccncc1 16788650 MPCJJMJVFPIUBM-UHFFFAOYSA-N 443.960 4.617 30 40 IJEB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4ccc(C#N)cc4)nc23)cc1 16846115 URXGNQJSZZBARU-UHFFFAOYSA-N 446.557 4.573 30 40 IJEB CN1C(=O)N(C)C(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(C)(C)C)cc1 18266906 FRKUOGCMUPTCJF-SFHVURJKSA-N 427.504 4.854 30 40 IJEB CCN(CC(=O)Nc1ccccc1OC)C(=O)c1ccccc1Sc1ccccc1C#N 33000596 WJPAYOQTIAVJJB-UHFFFAOYSA-N 445.544 4.819 30 40 IJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C2=O)s1 136631106 RWTZFVACSAFVPC-USPXZXIHSA-N 426.479 4.687 30 40 IJEB Cc1cc(/N=C\c2ccccc2I)ccc1I 408553379 YFYVMFKQXFOKCG-MFOYZWKCSA-N 447.057 4.955 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)cc1 9046763 KZFSOGXBYIYUIM-QFIPXVFZSA-N 432.451 4.792 30 40 IJEB COc1cc(OC)c([C@H]2CC(=O)N(c3ccccc3Cl)C3=C2C(=O)CCC3)cc1OC 13567852 LAVGHQWNMFQXGA-OAHLLOKOSA-N 441.911 4.893 30 40 IJEB C=CCn1c(C)cc(C(=O)CSc2nnc(COc3ccc(Cl)cc3)n2C)c1C 14199825 JRAWZDHFMXISDV-UHFFFAOYSA-N 430.961 4.627 30 40 IJEB CC(C)c1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1 20133284 DVVSCVSHEMUBDU-QHCPKHFHSA-N 432.520 4.696 30 40 IJEB CC1=C(C(=O)Nc2cc(C)ccn2)[C@H](c2c(F)cccc2Cl)C2=C(CCCC2=O)N1 27397428 LGTDNMZNEUOZPN-JOCHJYFZSA-N 425.891 4.789 30 40 IJEB Cc1cc(C)c(S(=O)(=O)/N=C2/C=C(NCc3ccccc3)C(=O)c3ccccc32)c(C)c1 100822300 JCXKKAIXFTUFNN-NFFVHWSESA-N 444.556 4.660 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1ccccc1F 108247018 KUVSKOXEJUCQJV-UHFFFAOYSA-N 447.333 4.764 30 40 IJEB C#CCOc1c(I)cc(CNc2ccc(CC)cc2)cc1OCC 409117388 LPVJUGZVLFPJQP-UHFFFAOYSA-N 435.305 4.876 30 40 IJEB COCCN1C(=O)S/C(=C/c2c(OCc3ccccc3C#N)ccc3ccccc23)C1=O 409140278 DFPOENBYNACCEK-OEAKJJBVSA-N 444.512 4.973 30 40 IJEB COc1ccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)cc1 409285472 XIGRZONTCBLLAH-UHFFFAOYSA-N 425.444 4.709 30 40 IJEB CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)NC1=S 980402 BFOJRSPDTVQJRR-MFOYZWKCSA-N 432.332 4.522 30 40 IJEB O=C1CCCC2=C1C(c1ccc(OCc3ccccc3)c(C(=O)O)c1)C1=C(CCCC1=O)N2 981609 BDOBDIKHVMUGNY-UHFFFAOYSA-N 443.499 4.665 30 40 IJEB C#CCn1c(S(=O)(=O)Cc2ccc(OC)cc2)nc(-c2ccccc2)c1-c1ccccc1 1388809 VPPSMUBPAGINDQ-UHFFFAOYSA-N 442.540 4.833 30 40 IJEB aggregator C=CCOc1ccc([C@@H]2Oc3nc(SCC=C)nnc3-c3ccccc3N2C(C)=O)cc1 2113635 OJGLRRIKFYVXFC-QHCPKHFHSA-N 446.532 4.826 30 40 IJEB CCOC(=O)c1c(N)sc(C(O)(C(F)(F)F)C(F)(F)F)c1-c1ccc(F)cc1 3167521 XBQYJXUJGKEFDS-UHFFFAOYSA-N 431.329 4.625 30 40 IJEB C#CCOc1c(Cl)cc(C(=S)N2CCN(c3ccccc3Cl)CC2)cc1OC 3338783 WKWJEOWHCADMMF-UHFFFAOYSA-N 435.376 4.512 30 40 IJEB N#Cc1c(NC(NC(=O)c2cccnc2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 3669993 WFLNORYFUBPFIA-UHFFFAOYSA-N 448.392 4.556 30 40 IJEB CC(C)Oc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1 8817947 QIPWZAIBBXZXNA-QHCPKHFHSA-N 428.488 4.647 30 40 IJEB O=C1N/C(=N/c2cc(C(F)(F)F)ccc2Cl)S/C1=C\c1ccc2c(c1)OCO2 8821211 GBBCARHGWMGFND-UUASQNMZSA-N 426.803 4.979 30 40 IJEB Cn1cc(/C=C2/Oc3cc(OS(=O)(=O)c4ccccc4)ccc3C2=O)c2ccccc21 9423126 BBSYEDDCGJFDFH-YDZHTSKRSA-N 431.469 4.562 30 40 IJEB CN1C(=O)/C(=C2\S/C(=N\c3ccc(F)cc3)N=C2O)c2cc(Br)ccc21 15015875 KECJFUHNCIACMC-PFONDFGASA-N 432.274 4.667 30 40 IJEB CCOC(=O)c1ccc(/N=C\c2ccc(OCC(=O)Nc3ccc(OC)cc3)cc2)cc1 100216229 STXOXGPZDMVFGQ-QQXSKIMKSA-N 432.476 4.640 30 40 IJEB Cc1nc2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C/C1=CC[C@@H]2C[C@@H]1C2(C)C 100977537 PWPJPCGGMJRMHE-ZOIGHJLCSA-N 425.330 4.775 30 40 IJEB COc1cccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c1OCc1cccc(Cl)c1 408887589 PDDLCHQATOBGLY-ZVHZXABRSA-N 444.940 4.548 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@H](C)CC)c1 409288192 DQBUUNWOUPYBIO-CQSZACIVSA-N 428.330 4.781 30 40 IJEB CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Cl 409293677 JCPYKQCHYJDNGO-UHFFFAOYSA-N 434.721 4.656 30 40 IJEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccccc1F 409360245 MLZZMNBHLUQHGN-UHFFFAOYSA-N 428.558 4.767 30 40 IJEB CCN(CC)C(=O)c1sc(NC(=O)/C=C/c2ccc(Br)cc2)c(C#N)c1C 671278 ZPALRTVEYDKVEE-DHZHZOJOSA-N 446.370 4.825 30 40 IJEB CCc1cccc(CC)c1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 9042059 DJSQDLHVMBRJPV-OAHLLOKOSA-N 432.549 4.553 30 40 IJEB CCOC(=O)/C(C)=N/Nc1ccc([C@@](C#N)(C(=O)c2ccco2)c2ccc(Cl)cc2)cc1 11692153 TWHSFORAMWENIM-RLWVUDJFSA-N 449.894 4.976 30 40 IJEB C/C(=N\c1cc(C)ccc1O)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O 18127482 STRRJRLVUXOZIA-BHGWPJFGSA-N 432.427 4.949 30 40 IJEB COc1ccc(N2C(=O)/C(=C/c3ccc(OCC#N)c(OC)c3)SC2=S)cc1Cl 60512800 SHNGQKWONSMBFP-ZDLGFXPLSA-N 446.937 4.665 30 40 IJEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N/Cc1ccccc1 100499538 MXILDCHLFIIJPW-ZCGWOIPMSA-N 425.579 4.948 30 40 IJEB CN1C(=O)[C@@H](CC(=O)Nc2ccccc2Cl)S/C1=N/c1nc2ccccc2s1 100628267 ARHCBQGPHBJMET-DPFXTCQJSA-N 430.942 4.540 30 40 IJEB CCOc1ccc(-c2cc3n(c(=N)c2C#N)CCc2cc(OC)c(OC)cc2-3)cc1OCC 101329542 CZBGVGAYCPDLQL-UHFFFAOYSA-N 445.519 4.544 30 40 IJEB Cc1c(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c2ccccc2n1Cc1ccccc1Cl 254423964 QNXFVWLOHOHKGD-WDIJOQRFSA-N 443.934 4.792 30 40 IJEB N#CCn1cc(/C=C(\Sc2nc(-c3ccc(Cl)cc3)n[nH]2)C(=O)O)c2ccccc21 408633947 ODEPDSJSFHWKCJ-WQRHYEAKSA-N 435.896 4.821 30 40 IJEB CCc1nnc(S)n1/N=C/c1c(OCc2ccc([N+](=O)[O-])cc2)ccc2ccccc12 408852317 JLLSVCRSYSUKDX-YDZHTSKRSA-N 433.493 4.652 30 40 IJEB N#CC[n+]1ccn(CCCNP2(=O)C=C(c3ccccc3)OC(c3ccccc3)=C2)c1 3168567 IMMZIRCXOJCFQE-UHFFFAOYSA-N 431.456 4.584 30 40 IJEB Cc1cccc(C)c1/N=C(/[C@H](c1ccccc1)N1CCOCC1)n1nnc2ccccc21 15781302 FOLOPIXOTNTXLO-VUMXHZEHSA-N 425.536 4.700 30 40 IJEB C=CCOc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCCN3CCOCC3)n2)cc1 94992851 CRNGXDUQSKRRDC-UHFFFAOYSA-N 449.498 4.628 30 40 IJEB Cc1n[nH]c(C)c1/N=C/c1cc(Br)ccc1OCC(=O)Nc1ccccc1 101549954 DIYDETJYTASCNE-SSDVNMTOSA-N 427.302 4.557 30 40 IJEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@@H](c2cccc(F)c2)/C1=C(\O)c1ccco1 102799311 HLDJICZWSGGTPA-GHNGSUTGSA-N 438.411 4.794 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)cc1OC 102801260 ROFPTKCGVSBWDP-HOGKFDNTSA-N 449.890 4.984 30 40 IJEB O=C(NC1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1)c1cccnc1OCC(F)(F)F 103120828 UPKLZMCITMIUFN-IUCAKERBSA-N 438.290 4.662 30 40 IJEB CCOc1ccc(/N=C2/S[C@H](CC(=O)NC3CC3)C(=O)N2CCC2=CCCCC2)cc1 104589674 UBKRAGFUGCUZSY-JXDROGBKSA-N 441.597 4.576 30 40 IJEB Cc1ccc(/N=C2\C(=O)N(CN3CCC[C@H](C)C3)c3ccccc32)cc1Br 100152895 CZUWYHNGYAZSMD-QOHUBZANSA-N 426.358 4.914 30 40 IJEB O[C@@H](CNCc1ccccc1)CC(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F 100238888 IJGVHZVDCPQQGG-SNVBAGLBSA-N 433.261 4.631 30 40 IJEB CCOc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102877371 UJMZVQMWOSKDJW-SELCWUDQSA-N 440.546 4.846 30 40 IJEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3cccc(Cl)c3Cl)o1)[C@H]1C=C[C@H]2C12CC2 408728029 HMFRGIHUVWKGQZ-SRJOBIGWSA-N 427.287 4.785 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3cccc(C)c3)NC2=O)cc1OCC 408817648 YCSKONDQSHGYOM-UYRXBGFRSA-N 426.925 4.951 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 409354210 AGWCOKGENSXTMH-UHFFFAOYSA-N 440.286 4.870 30 40 IJEB COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1cccc(Cl)c1Cl 1010092 OMFSGSKKHLAFOP-SCLBCKFNSA-N 444.314 4.851 30 40 IJEB CC(C)COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(c2ccccc2)CC1 2259325 CKQNAVJRSUFNJQ-NRFANRHFSA-N 428.536 4.820 30 40 IJEB C=CCn1c(SCC(=O)N[C@@H]2CCCc3ccccc32)nc2cc(Cl)ccc2c1=O 8707377 LOVPFGHLCHFYGA-LJQANCHMSA-N 439.968 4.522 30 40 IJEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1Sc1nnc(C)c(C)c1C#N 12987255 UYNLWOIOEAHXFJ-UHFFFAOYSA-N 434.569 4.905 30 40 IJEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(Cl)c2)s1 13691627 KTSKHDOXTVGGHW-GOSISDBHSA-N 439.924 4.587 30 40 IJEB C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(Cc2cccc(C)n2)C1 19236188 JFVCKCASJKGKPQ-NDEPHWFRSA-N 440.591 4.579 30 40 IJEB COCCn1c(COc2ccccc2-c2ccccc2)nnc1Sc1ncccc1C#N 24842248 LXEXNDAYZQSCMS-UHFFFAOYSA-N 443.532 4.588 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccc(OCCOc3cccc(OC)c3)cc2)SC1=S 26642097 CSNVUUUWYXSZOG-ZHZULCJRSA-N 427.547 4.540 30 40 IJEB Cn1c(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)nc2ccccc21 408648873 COXZJNLXHHCDNJ-SRZZPIQSSA-N 440.257 4.950 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1c(Cc2ccc(Cl)cc2)[nH]c2ccccc12 408723456 VGTSZFTUOBXGEX-COPXWGCESA-N 443.934 4.943 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OC(C)C 1531289658 SRYUOHYWKSSQGB-YDZHTSKRSA-N 428.330 4.781 30 40 IJEB COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1Cl 1010091 OMFSGSKKHLAFOP-ACJLOTCBSA-N 444.314 4.851 30 40 IJEB C#CCN1C(=O)S/C(=C\c2cc(Cl)c(OCc3cccc(F)c3)c(OC)c2)C1=O 1164823 FERJEOCGMIHHDF-WQRHYEAKSA-N 431.872 4.736 30 40 IJEB Cc1cccc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C/c4ccccc4Cl)nc32)n1 9060640 WHCKLDGWFDEWHR-KBKYJPHKSA-N 445.914 4.593 30 40 IJEB CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(CC)cc2)s1 9089277 ZSXGQBYAGIQFBA-MRXNPFEDSA-N 441.534 4.588 30 40 IJEB C=CCn1c(SCc2cn3ccsc3n2)nc2sc3c(c2c1=O)CC[C@H](C)C3 9403802 ZFVMACZXCGUWBT-LBPRGKRZSA-N 428.608 4.770 30 40 IJEB COc1ccccc1OCCOc1ccccc1/C=N/NC(=S)Nc1ccccc1C 9435151 FTUIBOSILLGMFQ-KOEQRZSOSA-N 435.549 4.782 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nnc1-c1ccccc1OC 9549235 IXWYVSBJZNPYGT-IAGOWNOFSA-N 434.565 4.598 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)c(C)c1 12486255 COHLQKJOHVEKRQ-QHCPKHFHSA-N 428.488 4.880 30 40 IJEB N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1cccc2ccccc12)OCCO3 13503502 DOTONPRZKONKNU-UHFFFAOYSA-N 427.485 4.762 30 40 IJEB COc1cc(-c2cc(-c3ccccc3Br)nc(N)c2C#N)cc(OC)c1OC 20291011 KRRMCLRTXZKWCS-UHFFFAOYSA-N 440.297 4.658 30 40 IJEB C[C@@H]1CCCN(Cc2c(O)ccc3c2O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)C1 20650324 CQEZUTLYWOFDHN-FGJCKKKHSA-N 441.911 4.760 30 40 IJEB CCOC(=O)c1ccc(N2C=C(C(=O)c3ccccc3)S(=O)(=O)c3ccccc32)cc1 32984123 XIFQDBHPRREISI-UHFFFAOYSA-N 433.485 4.513 30 40 IJEB N#Cc1ccccc1COc1c(Br)cc(/C=C/[N+](=O)[O-])cc1Br 33651405 PPSPUOJPSONWSV-AATRIKPKSA-N 438.075 4.910 30 40 IJEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)[C@@H]2CCCc3ccccc32)cc1OC 40058995 YMGPKRMIZJGYCA-LADGPHEKSA-N 435.564 4.888 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 102730882 AAYHEUJSSQTUAT-IBOXJLQUSA-N 435.288 4.978 30 40 IJEB O=[N+]([O-])c1cccc(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn23)c1O 408721160 LOIUYJMSLXSLOW-AWQFTUOYSA-N 427.214 4.721 30 40 IJEB C#CCOc1cccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c1 409279041 GFOPSIWLTMRGOU-UHFFFAOYSA-N 447.416 4.977 30 40 IJEB O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)S/C1=C\c1ccc(C(=O)O)cc1 8821131 LRVPZXCKXITAQG-AUWJEWJLSA-N 426.803 4.949 30 40 IJEB COc1ccc([C@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c(OC)c1OC 13567858 WVLSJPDAOWLVNF-QGZVFWFLSA-N 441.911 4.893 30 40 IJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 13800480 MPHJZCBRSLIQMR-LJQANCHMSA-N 433.335 4.523 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nnc1-c1ccccc1OC 14085131 SXHIJNJZQMIQTG-HOTGVXAUSA-N 440.544 4.637 30 40 IJEB C=C(C)CSc1ncnc2c1sc1nc(N3CCOCC3)c3c(c12)CC(C)(C)OC3 19939715 SUFBNTVVJPAJEJ-UHFFFAOYSA-N 442.610 4.596 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2ccc(C)cc2)cc1 20129875 GAZIEVDIGMRSEF-QFIPXVFZSA-N 427.456 4.785 30 40 IJEB Cc1nc2c(s/c(=N/C(=N/c3ccccc3)c3ccccc3)n2-c2ccccc2)c(=O)[nH]1 106825916 SDZYEIFUXLQTHD-MRRBDZINSA-N 437.528 4.763 30 40 IJEB C=CCOc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)c1 224034500 AQPZBCJPQQMTMG-UHFFFAOYSA-N 442.924 4.958 30 40 IJEB COCCCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2Cl)S/C1=N\c1ccccc1 408933690 KCNDWIMVZJBORO-GTFONSFASA-N 431.901 4.889 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(C)C)cc1 1531230398 UPCGVSUYKJUBLO-JMKVTYIUSA-N 427.346 4.621 30 40 IJEB Cc1c(CCOC(=O)c2ccc(Cl)cc2Cl)sc[n+]1CC(=O)c1ccccc1 3214626 OODICBNVDZAOLY-UHFFFAOYSA-N 435.352 4.933 30 40 IJEB Cc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1-c1ccc(C#N)cc1 4092110 CGFNVIAVPOWBDM-UUYOSTAYSA-N 430.895 4.712 30 40 IJEB C[C@H]1C[C@@H](C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)nc2N1 9059459 VGXCVJYJBDMTEG-WDMOLILDSA-N 448.543 4.625 30 40 IJEB C=CCOC(=O)C1=C(C)Nc2nc(SCc3ccccc3)nn2[C@@H]1c1ccccc1C 9427255 SCBKXLKMKSRLCW-OAQYLSRUSA-N 432.549 4.897 30 40 IJEB CCOc1cc2c(cc1/C=C/C(=O)c1ccc(N3CCN(CC)CC3)c(F)c1)O[C@@H](C)C2 12650939 FKROZMXGMYUWPP-KOEDOTQGSA-N 438.543 4.586 30 40 IJEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C\c1ccc(Br)o1 15015625 MYSFIOBUNHZCIM-XFFZJAGNSA-N 428.105 4.696 30 40 IJEB C=CCN(C(=O)c1nc2nccc(C)n2n1)c1nc(-c2ccc(Cl)c(Cl)c2)cs1 18085175 JVTXBGKCCZILJF-UHFFFAOYSA-N 445.335 4.696 30 40 IJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N(C)[C@@H](C)c1ccccc1 32719056 YHIYJNCFLVVGPU-IBGZPJMESA-N 436.581 4.663 30 40 IJEB COC(=O)c1cccc(C#Cc2cccc(NC(=O)c3c(C)nn(-c4ccccc4)c3C)c2)c1 32908511 ZSBINNSVPXQVIP-UHFFFAOYSA-N 449.510 4.928 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)cc2)cc1 102866088 GABOWALXTHBLET-ZHHPLPSFSA-N 444.487 4.505 30 40 IJEB N#Cc1c(N)nc(SCc2ccc(Br)cc2)nc1COc1ccc(F)cc1 223689727 YOCCKDAOIUZUHA-UHFFFAOYSA-N 445.317 4.703 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(OCc2cccc3ccccc23)cc1 245226961 UFGCTMJRHAWPPK-VYLWARHZSA-N 448.522 4.806 30 40 IJEB CCc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702972 XGGIONOMKKKQGW-HSZRJFAPSA-N 437.536 4.651 30 40 IJEB CCOCCN1C(=O)/C(=C/c2cc(Cl)cc(OC)c2O)S/C1=N/c1ccccc1 408928487 AGOXGOWLCZONCJ-LMCHCYRTSA-N 432.929 4.695 30 40 IJEB COC(=O)c1ccc(/C(C)=N/N2C(=O)CN(Cc3ccccc3)[C@@H]2c2ccc(C)cc2)cc1 408972457 CAGXTDJTWIXSCT-KWKULGJVSA-N 441.531 4.549 30 40 IJEB COc1ccc([C@@H]2CCCCC[C@H]2OS(=O)(=O)c2ccc(C)cc2)c(OC)c1OC 1736994 LJKJWFJQJNILFK-AZUAARDMSA-N 434.554 4.843 30 40 IJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OCC)c1 2055138 OYDPWJDYNZRTRL-JOCHJYFZSA-N 427.541 4.738 30 40 IJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3F)ccc2O1 9436571 JDYRGFKDWPJHRQ-FYSMJZIKSA-N 443.474 4.928 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(C)cc1 9478446 GQUOWGWWRKFZHK-UHFFFAOYSA-N 443.370 4.933 30 40 IJEB C(=N/c1nc2ccccc2n1CCN1CCOCC1)\c1ccc(OCc2ccccc2)cc1 10058911 NLOQVHZHBPQQAG-VFCFBJKWSA-N 440.547 4.698 30 40 IJEB Cc1ccc(NS(=O)(=O)c2ccc(NN=C3CCC(C)CC3)c([N+](=O)[O-])c2)c(C)c1 12561835 MFNUNZJZSNPUFB-UHFFFAOYSA-N 430.530 4.990 30 40 IJEB c1ccc(C/N=C2\Sc3nc4cc5c(cc4cc3CN2C[C@H]2CCCO2)OCO5)cc1 13511124 YJLBDOISCUTFFU-KRXRYSOXSA-N 433.533 4.606 30 40 IJEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\CCc1ccccc1 33675290 KBHSRPGAJOXYPX-ZMPCKTLKSA-N 439.606 4.990 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3ccc(Br)cc3)cc2)nc1 33935187 YCPWTEZKIYIHNV-JJFYIABZSA-N 427.258 4.777 30 40 IJEB O=C(O)/C=C1/S/C(=N/c2ccccc2Cl)N(CCc2c[nH]c3ccccc23)C1=O 101379797 FSGMUPNEMYIEIF-JTNUTMTLSA-N 425.897 4.595 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccc(N(CC)S(=O)(=O)c3ccccc3)cc2)c1 224364729 UOYNWLRCLLAQPN-UHFFFAOYSA-N 436.533 4.719 30 40 IJEB COc1ccc([C@@H]2CCCCC[C@@H]2OS(=O)(=O)c2ccc(C)cc2)c(OC)c1OC 1736991 LJKJWFJQJNILFK-ICSRJNTNSA-N 434.554 4.843 30 40 IJEB N#Cc1ccccc1NC(=O)COC(=O)c1oc2ccccc2c1COc1ccccc1 3356311 RZQLNZCYFIKVNK-UHFFFAOYSA-N 426.428 4.679 30 40 IJEB C=CCOc1c(Br)cc(/C=C2/S/C(=N\c3ccccc3)NC2=O)cc1OC 6136349 WNGHDOWKPHPDES-SFQUDFHCSA-N 445.338 4.914 30 40 IJEB COc1cc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 6444433 UPINDSMBISZAES-DEOSSOPVSA-N 446.547 4.952 30 40 IJEB COc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)c1 8817743 XNBTYCDVHUKWRI-LJQANCHMSA-N 438.480 4.691 30 40 IJEB COc1ccccc1N(CCC#N)C(=O)CSc1nc(-c2ccc(F)cc2)cs1 9317625 JLIKVNXXMDNVTR-UHFFFAOYSA-N 427.526 4.997 30 40 IJEB C=CCn1c(SCCOc2ccccc2C(C)=O)nc2scc(C3CC3)c2c1=O 12592517 PHIVKTGKSDTYEO-UHFFFAOYSA-N 426.563 4.895 30 40 IJEB C=CCN1C(=O)/C(=C/c2cn(Cc3cccc(C(=O)OC)c3)c3ccccc23)SC1=S 34707266 DWKRHTXUFUCPNH-BKUYFWCQSA-N 448.569 4.863 30 40 IJEB C=CCOc1c(Br)cc(/C=C2\S/C(=N\CC)N(CC)C2=O)cc1OCC 59104791 BGGVSADVZOMVDG-XLYLYLGSSA-N 439.375 4.725 30 40 IJEB COc1cccc(/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)c1OC(C)C 408931095 HCGVWJUGVSKRNV-BUCZYZBOSA-N 440.521 4.723 30 40 IJEB COc1cc(/C=C2/SC(=S)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N 409344424 JGHBQXDOQWBEDQ-RQZCQDPDSA-N 430.938 4.630 30 40 IJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(O)cc1 1456945 UQNNQKRYIWEKHN-CJAUYULYSA-N 447.531 4.714 30 40 IJEB C=CCn1c(SCC(=O)c2ccccc2Br)nc2ccc(Cl)cc2c1=O 3452149 YVVDTXMZGPOFMF-UHFFFAOYSA-N 449.757 4.973 30 40 IJEB CCOC(=O)c1ccc(/N=C2\S/C(=C/c3c(C)n(C)c4ccccc34)C(=O)N2C)cc1 8438102 SDNJGLMJSKZRHZ-MDIFQPDJSA-N 433.533 4.897 30 40 IJEB O=C(N/C=N/OCc1c(Cl)cccc1Cl)C(=O)Nc1ccc(Cl)cc1Cl 8762687 SIGFYUVRULMMNT-UHFFFAOYSA-N 435.094 4.515 30 40 IJEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9187253 VYZARJIHKXJGII-OAQYLSRUSA-N 432.407 4.543 30 40 IJEB C=CCn1c(C)cc(C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2CCOC)c1C 9464882 RKPRIAJFCWSNLJ-UHFFFAOYSA-N 444.988 4.824 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)nnc1-c1ccccc1OC 12602101 MISXHGDMBRNGFM-SFNKJDCFSA-N 428.602 4.561 30 40 IJEB N#CCSc1ccccc1NC(=O)CNc1cc(Cl)ccc1OCC(F)(F)F 12981681 VXRQEBCDVFPPQS-UHFFFAOYSA-N 429.851 4.947 30 40 IJEB CCOC(=O)c1ccc(/N=C2\S/C(=C3\Sc4ccccc4N3C)C(=O)N2CC)cc1 15946007 DDKCAVWGGHZGGF-AKXWPXBYSA-N 439.562 4.857 30 40 IJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCCc1ccccc1 21721947 NWRFTIDYKHLPRF-MHZLTWQESA-N 441.531 4.619 30 40 IJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(C#N)cc3F)c2C#N)C1 32124838 KTXXZBIEQZSDBT-CQSZACIVSA-N 439.512 4.577 30 40 IJEB C=CCc1cc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc(OC)c1O 33766161 PUULFKSLWTWRJF-RGEXLXHISA-N 437.517 4.673 30 40 IJEB COc1ccc(O[C@H]2C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C#N)cc2)cc1 48324946 WZXWQCHQXCWHIV-CLJLJLNGSA-N 437.499 4.622 30 40 IJEB CCCCCCCCCCCC1=C(O)C(=O)C=C(Nc2ccc(S(N)(=O)=O)cc2)C1=O 100392813 IRROFOINVWPGLM-UHFFFAOYSA-N 448.585 4.515 30 40 IJEB biogenic,in-vitro CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(/C(C)=N/NC(N)=S)[C@@]4(C)CC[C@@H]32)C1 118929184 MNPYXEXWYAAFPA-SOVAKTRYSA-N 429.630 4.626 30 40 IJEB C=CCOc1ccc(N(CC=C)S(=O)(=O)c2ccc(OC)c(Cl)c2Cl)cc1 224630554 GWYZISKIHWAVPH-UHFFFAOYSA-N 428.337 4.948 30 40 IJEB Cc1onc(-c2ccccc2)c1C(=O)NC(=S)Nc1sc2c(c1C#N)CCCCC2 2230615 MBGSVWZLCYMILA-UHFFFAOYSA-N 436.562 4.979 30 40 IJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)o1 3616518 KUIWOBNIBDXGPN-MWTRTKDXSA-N 441.549 4.591 30 40 IJEB CCOC(=O)CC(=O)CSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2)c1C#N 6161575 YJULHDSQNVYLPV-UHFFFAOYSA-N 446.528 4.910 30 40 IJEB Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1c[nH]nc1-c1ccccc1 8683403 MPPANRSNGNAZMH-LQKURTRISA-N 435.487 4.556 30 40 IJEB C=CCSc1ncc(Cl)c(C(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)n1 8916272 YWEMTCYVNVVBOQ-UHFFFAOYSA-N 437.974 4.777 30 40 IJEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2ccccc2OCc2ccccc2Cl)n1 9244737 JBSBMIHSPIDVTL-KRWDZBQOSA-N 440.908 4.717 30 40 IJEB C=CCn1c(SCC(=O)NCc2ccccc2)nnc1-c1cc2cc(Cl)ccc2o1 9261480 IKBFOYQRRJOBSB-UHFFFAOYSA-N 438.940 4.939 30 40 IJEB O=C1CCCC2=C1[C@@H](c1ccc(Br)s1)c1c([nH]n(-c3ccccc3)c1=O)N2 12348057 GHJRRKRYYYUHJW-QGZVFWFLSA-N 442.338 4.554 30 40 IJEB CCCc1cc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)n2c(nc3ccccc32)c1C#N 12648901 KCSCNWQICVWNER-UHFFFAOYSA-N 445.504 4.951 30 40 IJEB COc1cc(OC)c([C@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc1OC 13567862 TZAZJYJZCXFPTA-QGZVFWFLSA-N 441.911 4.893 30 40 IJEB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@H](c2ccc(C#N)cc2)NC(=O)N1C1CC1 14022905 AZUKPOZVWHWHJV-FQEVSTJZSA-N 440.425 4.718 30 40 IJEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(C)c1 15974128 VJTFXUVIHCYWBQ-UHFFFAOYSA-N 441.483 4.874 30 40 IJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(F)cc1)c1cc2ccccc2o1 16806168 UAKSLLIIHITFAP-QFIPXVFZSA-N 428.419 4.745 30 40 IJEB COc1ccc(OC)c([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c1 18056119 MNUGVYAZWGLKKP-XMMPIXPASA-N 432.520 4.619 30 40 IJEB COc1ccc(-c2cs/c(=N/N=C/c3ccc4c(c3)OCO4)n2-c2ccccc2)cc1 26442158 IFNDHUKPQJOILJ-CXQGTLGOSA-N 429.501 4.878 30 40 IJEB C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2cccc(Cl)c2Cl)=N1 57401587 SRQVNEHCOMWYKR-UHFFFAOYSA-N 449.363 4.915 30 40 IJEB O=C(Nc1ccc(Br)cc1)C(F)(F)[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F 98050490 NRSICFUIAATBRT-LLVKDONJSA-N 446.063 4.582 30 40 IJEB C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(Br)cc1 224737162 WSBCKRPOGHNZCK-UHFFFAOYSA-N 449.139 4.732 30 40 IJEB O=C1NC(=Nc2cccc(Cl)c2)S/C1=C\c1ccccc1I 408552783 VGXYAYFZHXSQKO-ZSOIEALJSA-N 440.693 4.836 30 40 IJEB CCOC(=O)c1cc(-c2ccc(/C=N/NC(=S)NCc3ccccc3)o2)ccc1Cl 409214895 VDMIZIPURITBRW-AFUMVMLFSA-N 441.940 4.775 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(O)ccc2ccccc12 1531325342 ODOZYKRUSKPMOU-ZMOGYAJESA-N 436.309 4.853 30 40 IJEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccccn1)c1ccc(F)cc1 1414759 AZINQFOKMWOWTC-QHCPKHFHSA-N 441.462 4.523 30 40 IJEB COc1cc(C)cc(C(=O)OCc2ccccc2)c1C1=C(Cl)C(=O)C(Cl)=CC1=O 1630155 UKFURPNHXZCONV-UHFFFAOYSA-N 431.271 4.585 30 40 IJEB COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(C)s1 6407942 FWVIINUWSYXLNM-QRQCRPRQSA-N 443.590 4.669 30 40 IJEB COC(=O)[C@H](NC(=O)c1ccc(/N=C/c2ccccc2O)cc1)C12CC3CC(CC(C3)C1)C2 8385573 CWYHILHPMCLADW-YFRKEZRWSA-N 446.547 4.631 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C\c2ccc(OCc3cccc(F)c3)c(Br)c2)nc1 408750387 MEJSNKKSZIOYEW-RMORIDSASA-N 445.248 4.916 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=O)N([C@H](C)CC)C2=O)cc1I 409010299 BWBKQTWNBIVPAE-HGLKBHAMSA-N 443.306 4.691 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc([N+](=O)[O-])cc1Cl 1531235987 KPAVKBDKJCRQTN-UFFVCSGVSA-N 449.692 4.555 30 40 IJEB C=CCc1cccc2cc(C(=O)Nc3sc(C(C)=O)c(C)c3C(=O)OCC)c(=O)oc12 845551 FMTPFENACMLRTJ-UHFFFAOYSA-N 439.489 4.523 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccccc1[N+](=O)[O-] 1202315 REMCRWXOWODPEW-HXOBKFHXSA-N 432.476 4.520 30 40 IJEB Cc1ccc(S(=O)(=O)/N=C(\O)N(C)c2cc(Cl)ccc2C(=O)c2ccccc2)cc1 2582433 PHVGWIZGOIMOSJ-UHFFFAOYSA-N 442.924 4.619 30 40 IJEB CN(C)c1ccc(/C=N/n2c(COc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1 4108723 XFOWICBFKZTBMY-CVKSISIWSA-N 432.911 4.577 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)nnc1-c1ccccc1OC 6077038 MISXHGDMBRNGFM-MTNOOBJLSA-N 428.602 4.561 30 40 IJEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3cccc(C)c3)cc2)ccc1OC 14399815 LNDQHFDVQKNMKA-UHFFFAOYSA-N 436.533 4.785 30 40 IJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc(Br)c1)n1ncnc1N2 18197391 SMVIZPHPFXYLIN-SGTLLEGYSA-N 427.327 4.518 30 40 IJEB N#CCCN(C(=O)CN1CCC[C@H]1c1cccc(Br)c1)c1ccccc1F 48299465 BRRKCUSWAHIIDX-IBGZPJMESA-N 430.321 4.672 30 40 IJEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 102613990 PBLVRLKVZVTMEX-HOGKFDNTSA-N 444.443 4.620 30 40 IJEB C=CCN(c1ccc(C(=O)N[C@@H](C)CCc2ccccc2)cc1)S(=O)(=O)c1ccccc1 224377411 SRENMEGIGMZYPF-NRFANRHFSA-N 448.588 4.819 30 40 IJEB COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(O)cc2O)cc1C(C)C 409284862 UQOOOMDQJWLMFW-UHFFFAOYSA-N 443.503 4.797 30 40 IJEB CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc12 2386133 QVNQXTKUNKDKOV-JZNDDVEWSA-N 428.540 4.701 30 40 IJEB C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N/c1ccccc1 8407492 XGSJNCTVUFUYCB-LBCNESNHSA-N 445.338 4.953 30 40 IJEB Cc1ccccc1NC(=O)c1sc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(C#N)c1C 8445743 HBOLWGQOKOZUDU-UHFFFAOYSA-N 434.477 4.958 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Oc2ccccc2)c1 9042342 BLVFLOQHWJUULJ-QHCPKHFHSA-N 447.487 4.995 30 40 IJEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1Cl)c1cccs1 9272855 IZVBEKULCQVTLA-SJKOYZFVSA-N 438.332 4.812 30 40 IJEB Cc1cc(Cl)ccc1OCc1nnc(SCC(=O)Nc2cc(Cl)ccc2C#N)o1 9668011 ZDFYPXRYCQVRCP-UHFFFAOYSA-N 449.319 4.866 30 40 IJEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3cc4c(s3)CC[C@@H](C)C4)o2)n1 9846712 OYIFUBLTYBWOFX-MFKMUULPSA-N 430.580 4.656 30 40 IJEB Cc1cc(C)nc(N/C(=N\C(=O)c2cccc(Cl)c2)NCc2ccc(Cl)cc2)n1 12436705 ONJQCFHPDMPGMQ-UHFFFAOYSA-N 428.323 4.798 30 40 IJEB Cc1cc(=O)oc2cc(OC/C(=N\Nc3ccc([N+](=O)[O-])cc3)c3ccccc3)ccc12 15938339 BVDNFXPPMTWKHC-XTCLZLMSSA-N 429.432 4.905 30 40 IJEB C/C(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)=N/NS(=O)(=O)c1ccc(C)cc1 17211522 MGWVZTGJGGIEGJ-JJFYIABZSA-N 448.759 4.638 30 40 IJEB CN1CCc2nc(SCC(=O)Nc3cccc(F)c3)c(C#N)c(-c3cccs3)c2C1 19852674 KQHZOEMDUSISFN-UHFFFAOYSA-N 438.553 4.540 30 40 IJEB C=CCN1c2ccc(C(=O)Nc3cccc(C(C)=O)c3)cc2-c2ccccc2S1(=O)=O 33271939 GOFNVQZJICZQNV-UHFFFAOYSA-N 432.501 4.503 30 40 IJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 2055094 FHIMVZZGRKXHIQ-JOCHJYFZSA-N 439.552 4.811 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9271439 YILGMBCGONJMFE-IBGZPJMESA-N 449.488 4.759 30 40 IJEB CCn1nc(C(=O)N2CCCS/C2=N\c2ccc(C)c(Cl)c2)c2ccccc2c1=O 9715418 UIUHELYLKWBMTF-GYHWCHFESA-N 440.956 4.645 30 40 IJEB C=CCOc1ccc(/C=C/C(=O)N[C@@H](CCSC)c2nc3ccccc3[nH]2)cc1OC 31487631 UQAOFEMIVLRQJH-XETPZZHUSA-N 437.565 4.760 30 40 IJEB C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CN2CCCc3ccccc32)cc1 38754483 RMJUREKDYNOIQF-UHFFFAOYSA-N 425.532 4.808 30 40 IJEB CCCN1C(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)S/C1=N/c1ccc(OC)cc1 97466972 CZWNWRCSTATLPF-VLYZUMCXSA-N 437.521 4.620 30 40 IJEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCCOC(C)C 169948447 RVNBKPFHXOOIGM-OAQYLSRUSA-N 443.927 4.742 30 40 IJEB CCOc1cccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c1 409310071 PUZZAKWXAAXAQL-CQSZACIVSA-N 428.330 4.953 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)cc1 409310237 SPEZOBBGXBMSKH-UHFFFAOYSA-N 449.146 4.756 30 40 IJEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@@H](c2ccccc2OC)CC(=O)O3)C1=O 1081801634 DKHCANVZRIYOQP-MNOULKQQSA-N 428.440 4.761 30 40 IJEB COc1ccc(-n2c(SCc3ccccc3C#N)nc3ccccc3c2=O)cc1OC 3421272 BSBFJYRRFZSTTR-UHFFFAOYSA-N 429.501 4.567 30 40 IJEB N#Cc1c(NC(=O)CSc2nnc(Nc3ccccc3F)s2)sc2c1CCCC2 13141178 FLFYUINGDIJUNT-UHFFFAOYSA-N 445.570 4.964 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3[N+](=O)[O-])c(OC)c2)SC1=S 16214956 KKPALCADOWYMCA-UNOMPAQXSA-N 442.518 4.570 30 40 IJEB COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3CN(CC(C)C)CC(C)C)C2=O)cc1 20646888 QABYXWPARWUAFH-FMCGGJTJSA-N 437.536 4.909 30 40 IJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccc(C#N)cc3F)c2C#N)C1 32124839 KTXXZBIEQZSDBT-AWEZNQCLSA-N 439.512 4.577 30 40 IJEB CCOc1cc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc(Br)c1O 58411332 BALNMBIKTWLAKD-CMDGGOBGSA-N 430.298 4.576 30 40 IJEB CC(C)(C)OC(=O)NOC(=O)[C@@H]1CCc2c(c3ccccc3n2C(=O)OC(C)(C)C)C1 95940651 NEMZIPRUOGCUGE-CQSZACIVSA-N 430.501 4.512 30 40 IJEB CN(C)S(=O)(=O)c1cc(/N=C/c2ccc(Cl)cc2Cl)ccc1N1CCCCC1 100257746 YUIALPNFALAZJF-OEAKJJBVSA-N 440.396 4.985 30 40 IJEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1cccc(OC)c1 409358317 DSQULULBROGGEB-UHFFFAOYSA-N 440.594 4.637 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1 409406102 PXDWAAVWMBCFMI-LATRNWQMSA-N 441.314 4.713 30 40 IJEB Cc1ccc(-n2c(S[C@@H](C)C(=O)Nc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1 3445560 DRPAUPHSUHXVRD-KRWDZBQOSA-N 440.528 4.685 30 40 IJEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 9124469 PXLJRIDIKFBGDY-JLTOFOAXSA-N 432.501 4.558 30 40 IJEB Cc1ccc(NC(=O)COc2ccccc2N/N=C2\C(=O)N(C(C)C)c3ccccc32)cc1 12643874 KITPFMDMUVOJCJ-GNVQSUKOSA-N 442.519 4.584 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1 12689204 ZXFLLDYWSCSXGV-QGZVFWFLSA-N 426.881 4.588 30 40 IJEB C=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 38855765 HEWDRKXYXZWTQJ-UHFFFAOYSA-N 446.378 4.760 30 40 IJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCOC)[C@H]2c2ccccc2)cc1C 103143846 NAUYLZCLROGKBV-AYWGPLOBSA-N 437.536 4.632 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 104004713 OHZJRFPOAVXLMJ-VAGBDARLSA-N 449.547 4.592 30 40 IJEB C=CCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(C)cc3)c3ccccc23)C1=O 409106601 OEKCBQPRWNLHNR-FYJGNVAPSA-N 431.517 4.811 30 40 IJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)C3CCCCC3)ccc2C1=O 2416589 UVVXKQLHJKYCKL-FMCGGJTJSA-N 438.476 4.814 30 40 IJEB N#C/C(=N/Nc1ccc(Br)cc1)c1nc(-c2ccc3c(c2)OCO3)cs1 9075623 UYCTWEXBAMSTOG-UCQKPKSFSA-N 427.283 4.641 30 40 IJEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21 9462591 ZBPYCSQAPDWGIA-NBCVKUGOSA-N 428.532 4.743 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1cccc(OC)c1 9497758 YPBRIQNIOJFKPW-UHFFFAOYSA-N 428.945 4.832 30 40 IJEB Cc1ccccc1CS(=O)(=O)c1nnc(/N=C(\O)c2ccc(Cl)cc2Cl)s1 17045922 YHZFWQQTZFHMFA-UHFFFAOYSA-N 442.349 4.764 30 40 IJEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCc2ccc(F)cc2)cc1 32828882 FNGFYVSRKMGXPN-JOCHJYFZSA-N 446.507 4.728 30 40 IJEB C=CCN1C(=O)[C@@H](Cc2ccc(Br)cc2)S/C1=N/N=C/c1cccs1 33381621 YHTKJZUFLYARBK-ZEOVRSRCSA-N 434.384 4.573 30 40 IJEB C=CCOc1c(Br)cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc1OC 96193398 UZJKJTQJQPIVOZ-BOPFTXTBSA-N 427.298 4.829 30 40 IJEB N#Cc1c(N)nc(SCc2ccc(Br)cc2)nc1Cc1ccccc1F 223675867 SCADGBMKHZUMJR-UHFFFAOYSA-N 429.318 4.715 30 40 IJEB C=CCN(c1cc(Cl)ccc1C)S(=O)(=O)c1ccc(OC)c(Br)c1 224882176 WKZHNIWKILPIJA-UHFFFAOYSA-N 430.751 4.801 30 40 IJEB C=C1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@@H]2C 253589868 ALTRINCJVPIQNK-XHCDOKROSA-N 428.613 4.605 30 40 IJEB biogenic,in-vitro C#CCOc1ccc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)cc1Br 409054816 BRNNGKKUJXFFGY-PDGQHHTCSA-N 444.306 4.711 30 40 IJEB COc1cc(/C=C2/Oc3c(ccc4c3[C@@H](CC(C)C)CC(=O)O4)C2=O)cc(OC)c1OC 1081801676 JOGLPTTWXBWTKD-UPAIAECRSA-N 438.476 4.767 30 40 IJEB O=C1N/C(=N\c2ccccc2)S/C1=C\c1ccc(OCc2cccc(C(=O)O)c2)cc1 2155691 QYXZDKYLVNSTIW-STZFKDTASA-N 430.485 4.855 30 40 IJEB Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC(C)CC2)c1 2226247 FJKPHVVHBCECAQ-QFIPXVFZSA-N 434.565 4.522 30 40 IJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1cccc(Br)c1 9010490 KFPOOBLYEBYBKQ-UOXRKKOCSA-N 441.325 4.680 30 40 IJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccs3)ccc2O1 9353911 ZRHBLDNJDMHOPT-IVZQSRNASA-N 431.513 4.850 30 40 IJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc3ccccc23)s1 27025991 MTCKKNUSYMIXOX-FQEVSTJZSA-N 427.485 4.783 30 40 IJEB Cc1nn(-c2ccccc2)cc1/C=C1/CN(C)C/C(=C\c2cn(-c3ccccc3)nc2C)C1=O 32690878 JNJSCPZYJOASTQ-WJVNUPORSA-N 449.558 4.656 30 40 IJEB CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OCC 100940563 NFIHLFPFUHWHEZ-QIEPSYMVSA-N 440.521 4.806 30 40 IJEB CCOC(=O)c1c(-n2c(C)cc(/C=N\Nc3ccc([N+](=O)[O-])cn3)c2C)sc(C)c1C 408749915 JWZBZXNCQODNLE-RMORIDSASA-N 441.513 4.698 30 40 IJEB CC/N=C1/S/C(=C/c2cc(Br)c(OC)c(Br)c2)C(=O)N1CC 408928885 FREXZDYXGYHTSP-NOMCZCQPSA-N 448.180 4.532 30 40 IJEB COc1cc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc(Br)c1OCC#N 408985810 NJSLXABNECCLCS-UHFFFAOYSA-N 446.326 4.616 30 40 IJEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)Nc1nc(C)cs1 409360737 MZSRVWFFZIAAGJ-UHFFFAOYSA-N 449.602 4.532 30 40 IJEB CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc12 2383946 CHPNLBXGOFPKMK-NEZLHVBRSA-N 442.567 4.875 30 40 IJEB CCCCCC1=CC(=O)C=C(OC)[C@@]12C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c12 4802495 LOGCRVAWKCZXQM-VWLOTQADSA-N 442.508 4.600 30 40 IJEB biogenic CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1c(F)cccc1Cl 9517173 URQYDJBJESXYHJ-NYHFZMIOSA-N 432.875 4.816 30 40 IJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)c1 16736532 XDQJVLLVGGDCBV-JOCHJYFZSA-N 432.476 4.550 30 40 IJEB CCn1c(SCC(=O)Nc2cccc(C#N)c2)nc2c(-c3ccccc3)csc2c1=O 16845179 OIOJMBQJTYQCEG-UHFFFAOYSA-N 446.557 4.747 30 40 IJEB Cc1ccc(C)c(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccsc3c2=O)c1 67217055 VFFITUVZNNQRBI-UHFFFAOYSA-N 446.557 4.667 30 40 IJEB COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2cc(C)ccc2C)C(=O)N1C 101649808 BVPDNCDBMXMOGU-JQBIEYAESA-N 431.945 4.556 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 102873350 YHLUVWYEUKHOCN-MOBKVPTQSA-N 444.443 4.538 30 40 IJEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Cl)c1OS(=O)(=O)c1ccccc1 409064134 BUQSOIWUPCXZQN-LPYMAVHISA-N 446.868 4.775 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)cc1 409358582 MDQYMLSSSVCZKA-YBFXNURJSA-N 442.924 4.888 30 40 IJEB COC(=O)C1=NN(c2cccc(C)c2)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2246172 OZMRALAUPDBHSB-JOCHJYFZSA-N 439.562 4.720 30 40 IJEB COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc(C#N)c3)n2CC(C)C)cc1 9112668 CGUQTAAKRUJGEC-INIZCTEOSA-N 435.553 4.601 30 40 IJEB C#CCOc1c(Cl)cc(CN[C@@H](c2ccccc2)c2noc(CCC)n2)cc1OC 72277145 BIAGAKJHZMEAPN-NRFANRHFSA-N 425.916 4.575 30 40 IJEB O/N=C1/C[C@H](Sc2nc(-c3ccc4ccccc4c3)cc(C(F)(F)F)n2)[C@H]2CO[C@H]1O2 105260625 CRCGPAKBIIZFSD-SVJZGZCQSA-N 447.438 4.752 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 409305770 XHLJHPLVAHFRRJ-UHFFFAOYSA-N 449.692 4.555 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccccc2Cl)c(Cl)c1 409350853 WABWKUCSMMKCCY-UHFFFAOYSA-N 440.286 4.870 30 40 IJEB CC1(C)C(=CC=C2C=C([N+](=O)[O-])C=C([N+](=O)[O-])C2=O)N(Cc2ccccc2)c2ccccc21 2049247806 KOTWURAHAHPEPJ-UHFFFAOYSA-N 443.459 4.699 30 40 IJEB O=[N+]([O-])c1ccccc1/C=N/OCc1ccc(CO/N=C/c2ccccc2[N+](=O)[O-])cc1 3377363 UQMZZLWCTFBSKX-RNIAWFEPSA-N 434.408 4.604 30 40 IJEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 9545886 INJXUHJJDGCSDT-UHFFFAOYSA-N 429.530 4.870 30 40 IJEB CCCCN1C(=O)[C@H](CC(=O)NCC)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 9846421 RXEZSWSRIFNGRJ-BJJKHMRRSA-N 435.899 4.617 30 40 IJEB CCOc1c(Br)cc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc1OC 12918062 VENMOVFVHYHWDQ-MDZDMXLPSA-N 444.325 4.879 30 40 IJEB CC(C)c1ccc(/C=N/n2c(N)c(C(=O)NC3CCCC3)c3nc4ccccc4nc32)cc1 13513864 RUNBEFIYJSMQDA-RWPZCVJISA-N 440.551 4.845 30 40 IJEB CC1(C)CC(=O)c2cc(C#N)c(SCC(=O)c3cccc(Br)c3)nc2C1 16605236 VORYPQIBMQXNEN-UHFFFAOYSA-N 429.339 4.846 30 40 IJEB C[C@@H](O/N=C(/N)c1cccc(OCc2cccnc2)c1)C(=O)Nc1ccc(C(C)(C)C)cc1 97571552 KLMIAYIJVXZGQE-GOSISDBHSA-N 446.551 4.622 30 40 IJEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1ccc(Nc2ccccc2)cc1 408740573 HBVDBXSFVQVMST-LEEXQRRLSA-N 448.935 4.850 30 40 IJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)O[C@H](C)CC)C2=O)cc(OCC)c1OCC 409213367 TUMQCRCRVXMIJG-DQPIFXJKSA-N 447.553 4.591 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@H](C)CC 409285133 SUZACMVFEWKCKP-CQSZACIVSA-N 428.330 4.781 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)cc1 9358992 AKOXBJRPQSOPJG-OAQYLSRUSA-N 443.927 4.742 30 40 IJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 9360366 SPYOILOBRATIJX-DEOSSOPVSA-N 442.515 4.895 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(N3CCCCCC3)cc2)nnc1-c1cccnc1 9789142 ZRHWPJPJRANFIT-UHFFFAOYSA-N 448.596 4.637 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)c1cccc(F)c1 12391882 PFHMLDJVMBDGLI-UHFFFAOYSA-N 430.476 4.654 30 40 IJEB CCCCOc1ccccc1[C@H]1C(C(=O)OCc2ccccc2)=C(N)OC2=C1C(=O)CCC2 17143866 FKGBNYJTYPAHNM-HSZRJFAPSA-N 447.531 4.900 30 40 IJEB O=S(=O)(/N=C(O)/C=C/c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCCO2 40129902 MVGZZRWEGXWIGS-XVNBXDOJSA-N 428.293 4.513 30 40 IJEB CCCCCCCN1C(=O)/C(=C/c2c(NCCC)nc3ccccn3c2=O)SC1=S 97946698 VEPUGGWVOBMACR-ICFOKQHNSA-N 444.626 4.688 30 40 IJEB CCOc1cc2c(cc1OC)[C@H](NC(=O)C(F)(F)F)/C(=C/Nc1ccc(C)c(C)c1)C2=O 100225193 YDZUKXFBZWEOBU-OWMRDYPQSA-N 448.441 4.623 30 40 IJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@@H]3c3ccccc3)sc2c1 102932611 WJKBRXZPOGJMOR-WOOAAIBNSA-N 448.525 4.993 30 40 IJEB COc1cccc(/C=N\c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1OCC(=O)O 409212650 RHFUFTRHQLHPKO-JNXALSOLSA-N 426.538 4.993 30 40 IJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(O)cc1 1456947 UQNNQKRYIWEKHN-BVZFJXPGSA-N 447.531 4.714 30 40 IJEB COc1cc(/C=N/NCc2ccc(Cl)cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 10118741 KVXDELVAZCTKMI-AFUMVMLFSA-N 425.872 4.960 30 40 IJEB C=CCN(Cc1ccc(Cl)s1)Cc1nnc(C(=O)Nc2ccc(OC)cc2)s1 12739673 OCSJCBPBMHJWMW-UHFFFAOYSA-N 434.974 4.702 30 40 IJEB COc1ccc(-c2nn(CCC#N)cc2/C=C2\SC(Nc3ccccc3)=NC2=O)cc1 13041971 HSZIZFPEOYLHNO-ZHZULCJRSA-N 429.505 4.555 30 40 IJEB N#Cc1ccc(OC[C@H](O)CSc2ncnc3scc(-c4ccc(F)cc4)c23)cc1 14200907 JMQYTPVJXYUWIY-KRWDZBQOSA-N 437.521 4.901 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2ccc(C)c(C)c2)cc1)S(=O)(=O)c1ccccc1 224469406 IXAPMVOHBVYMTP-UHFFFAOYSA-N 434.561 4.933 30 40 IJEB COC(=O)c1cccc(Cn2cc(/C=N/Nc3ccc([N+](=O)[O-])cc3)c3ccccc32)c1 408541600 GULLLMVYICFIFS-AFUMVMLFSA-N 428.448 4.830 30 40 IJEB Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C/c2cn(C)c4ccccc24)C3=O)cc1 8993013 BRGWQASFFUQOAL-ZMOGYAJESA-N 445.496 4.871 30 40 IJEB COc1ccc2ccccc2c1/C=N/n1c(S)nnc1-c1cc(-c2ccccc2)n[nH]1 9308651 UVZUGQPONMMYGP-ZVHZXABRSA-N 426.505 4.668 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@H]2C)nnc1-c1ccc(OC)cc1 12817792 OVRXVXPWFRAUEI-SJORKVTESA-N 434.565 4.598 30 40 IJEB O=C1CCCC2=C1C(c1ccc(OCc3ccc(C(=O)O)cc3)cc1)C1=C(CCCC1=O)N2 20146456 WWXYMMYKNAAPGU-UHFFFAOYSA-N 443.499 4.665 30 40 IJEB CSc1ccc(-c2ccc(=O)n3c2[C@@H]2C[C@@H](CN(Cc4cccc(C#N)c4)C2)C3)cc1 20503445 HFWBAEQZVZJYNF-RBBKRZOGSA-N 427.573 4.728 30 40 IJEB biogenic,in-vitro COc1ccc([C@H](CNc2oc(-c3ccccc3[N+](=O)[O-])nc2C#N)N2CCCCC2)cc1 40373993 XQNWGOCROAHGPY-QFIPXVFZSA-N 447.495 4.769 30 40 IJEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N/c1ccc(OC)cc1 101226263 RYIGDDRCSOTAKF-ZCGWOIPMSA-N 439.562 4.864 30 40 IJEB CC1=C(Cl)C(=O)C(Cl)=C(C)C1=N/C(=N/S(=O)(=O)c1ccccc1)c1ccccc1 6146024 KPVNDYCQRZNGBM-NJNXFGOHSA-N 447.343 4.871 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)cc1 9046572 NGHHLYBJDJGEGK-JOCHJYFZSA-N 430.435 4.568 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CCC(=O)O)[C@H]2c1ccc(F)cc1 16577941 BLCWRSOCQDBPGL-DEOSSOPVSA-N 436.483 4.834 30 40 IJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@H]2c2ccc(F)cc2)s1 16741840 KAMHHXGZRMSDIQ-GOSISDBHSA-N 435.436 4.515 30 40 IJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccccc1C 17242345 IHKAVJMNLWTVNK-IPQBESIJSA-N 443.956 4.803 30 40 IJEB COc1cc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC#N)cc(OC)c1OC 33671022 BNLXYBPOIXQFHQ-LGMDPLHJSA-N 444.487 4.818 30 40 IJEB C=CCN1C(=O)[C@@H](Cc2ccc(Br)cc2)S/C1=N/N=C/c1ccccc1 100056267 WYDJBTQIEVTJIP-HRGDMGKESA-N 428.355 4.512 30 40 IJEB CN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N/c1cccc(C(F)(F)F)c1 100262319 CGZZUKHLBXAYPH-WZTHKDHVSA-N 441.862 4.949 30 40 IJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 100648394 RDXVWBMNPAXHBN-CLOONOSVSA-N 439.515 4.983 30 40 IJEB C#CCOC(=O)/C=C/c1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 226336318 CGBBTJGITZSDLC-RMKNXTFCSA-N 435.701 4.880 30 40 IJEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 408762893 LQZFJJFGDATPOJ-MOSHPQCFSA-N 445.456 4.706 30 40 IJEB O=C(COc1ccc(/C=N\c2ccc(Cl)c(C(F)(F)F)c2)cc1)NC[C@@H]1CCCO1 408816366 YKESHAFDRAYHBK-GNEVPJOISA-N 440.849 4.783 30 40 IJEB COC(=O)c1ccccc1-n1c(C)cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)c1C 408961550 CWGAVYBIDDXDLK-FYJGNVAPSA-N 449.507 4.911 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2sc3c(c2c1=O)CCCC3 2373836 HONTYPWFUDTCMO-UHFFFAOYSA-N 447.532 4.532 30 40 IJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc(Cl)c(Cl)c3)nnc12 3350666 JPURNBCYFGSUNS-UHFFFAOYSA-N 445.331 4.512 30 40 IJEB C=CCN1C(=O)C(C)(C)COc2cc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ccc21 9166739 ULWSALVNNFLDRY-UHFFFAOYSA-N 442.581 4.723 30 40 IJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 9428352 KUVBWNRMBJLWAF-LJQANCHMSA-N 438.823 4.620 30 40 IJEB CCOc1cc(/C=C/C(=O)c2cccc(N3CCOCC3)c2)cc(Br)c1OC 11334672 VNKMUMNJDPKSDQ-BQYQJAHWSA-N 446.341 4.589 30 40 IJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccccn1)c1c([nH]n(-c3ccccc3)c1=O)N2 18196873 WHTCUYYTKQDPKO-NYHFZMIOSA-N 440.528 4.580 30 40 IJEB COc1ccc(CC(=O)NC2(C#Cc3cnc4ccccc4c3)CCCCC2)cc1OC 19560579 IKCBXPWXPFCBLN-UHFFFAOYSA-N 428.532 4.665 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2ccc(C)cc2C)cc1)S(=O)(=O)c1ccccc1 224469095 PWDQWQWPNYYXDC-UHFFFAOYSA-N 434.561 4.933 30 40 IJEB C#CCOc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)cc1 408632291 ILLXREBLWHOVJI-WQRHYEAKSA-N 442.880 4.628 30 40 IJEB O=C(c1ccc(OCCN2CCCC2)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 575242765 ICHHLAFKGIWOCT-UHFFFAOYSA-N 437.302 4.812 30 40 IJEB COc1ccc(-c2nc3ccccc3o2)cc1/N=C/c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O 3033532 PZNSJBPUKGJIFS-SSDVNMTOSA-N 434.364 4.776 30 40 IJEB CC1=C(C(=O)Nc2ccc(F)cc2F)[C@@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 8415387 VNBWKLGUGDUZCM-HSZRJFAPSA-N 437.490 4.637 30 40 IJEB Cc1csc(SCc2ccccc2C(=O)O[C@@H](C)C(=O)NC2(C#N)CCCCC2)n1 8825885 WBHVAASPYFAZLN-INIZCTEOSA-N 443.594 4.632 30 40 IJEB C=CCn1c(SCC(=O)Nc2nc3ccc(F)cc3s2)nnc1C1CCCCC1 8988548 BFXUCHACDFHDNZ-UHFFFAOYSA-N 431.562 4.991 30 40 IJEB N#Cc1c(NC(=O)CSc2nnc(Nc3cccc(F)c3)s2)sc2c1CCC2 13117823 CBIDXNYFVNJOFX-UHFFFAOYSA-N 431.543 4.573 30 40 IJEB O=C(COc1ccc(/C=N\c2ccc(Br)cc2F)cc1)NCc1ccco1 17858762 CKBLFDOQWBUAKO-KSEXSDGBSA-N 431.261 4.627 30 40 IJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1 20029377 QBNHKLZUVOKEDD-OAQYLSRUSA-N 426.944 4.569 30 40 IJEB COc1cccc(CN(C)C/C(O)=N/c2nc(-c3cc(F)ccc3F)cs2)c1OC 22240883 PSSBIBOMAYGWMN-UHFFFAOYSA-N 433.480 4.826 30 40 IJEB C=CCNc1nnc(SC[C@@H](O)CO[C@H](c2ccccc2)c2ccccc2C)s1 24098032 VIPMOICCOWCKOR-AZUAARDMSA-N 427.595 4.704 30 40 IJEB O=C1C2=C(Nc3[nH]c(N4CCCCC4)nc(=O)c3[C@H]2c2ccc(Cl)cc2)c2ccccc21 40382620 ZIYOACVARVRGBS-SFHVURJKSA-N 444.922 4.579 30 40 IJEB C#CCOc1c(Cl)cc(/C=C(\Sc2nc3ccccc3[nH]2)C(=O)O)cc1OCC 408635188 XVGRUVYBZOAQPU-PDGQHHTCSA-N 428.897 4.845 30 40 IJEB COc1c(Br)cc(Br)cc1/C=C1\C(=O)ON=C1c1ccccc1 409093119 XTELDSPJWKLGQB-JYRVWZFOSA-N 437.087 4.565 30 40 IJEB CCc1c(C)sc(NC(NC(=O)c2ccco2)(C(F)(F)F)C(F)(F)F)c1C#N 1087492 DBNIKEJNMMNDDG-UHFFFAOYSA-N 425.354 4.746 30 40 IJEB COc1ccc(Br)cc1/C=N/N=C1/S[C@H](C)C(=O)N1Cc1ccccc1C 2337412 IBLXEBSDQBINCG-GJDMJJKCSA-N 446.370 4.620 30 40 IJEB N#Cc1c(NC(=O)COC(=O)C2(c3cccc(F)c3)CCCC2)sc2c1CCCC2 3319231 QITQUEFCRZJASM-UHFFFAOYSA-N 426.513 4.631 30 40 IJEB Cc1cc(Cl)ccc1OCCCC(=O)/C=C1\NCCc2cc3c(cc21)OCCCO3 8971541 OEQZWRJUGMSYGI-STZFKDTASA-N 427.928 4.725 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(OC)c2)cc1 9437151 GMGWTCVGYGFDAK-QFIPXVFZSA-N 448.475 4.563 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N2CCCc3ccccc32)nc2cc(Cl)ccc2c1=O 9508508 YDKVAKMORIRKFM-HNNXBMFYSA-N 439.968 4.696 30 40 IJEB Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(Cl)cc1 11851749 KZGUKUPVGOTEEJ-MZJWZYIUSA-N 446.942 4.765 30 40 IJEB Fc1ccccc1-c1cs/c(=N\C[C@H]2CCCO2)n1/N=C/c1ccccc1OC(F)F 13098885 YZAPRPOORVCEIN-OJNACRETSA-N 447.482 4.919 30 40 IJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cccc(Cl)c1 14133282 NLNILAZGEMRBMA-UHFFFAOYSA-N 428.945 4.736 30 40 IJEB N#Cc1ccccc1-c1ccccc1C(=O)N1CCN(Cc2nc3ccccc3s2)CC1 23995081 AEMQOBOLADQTNB-UHFFFAOYSA-N 438.556 4.793 30 40 IJEB CN1C(=O)/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)S/C1=N\c1cccc(C(=O)O)c1 35656958 YZOHNMWBQZJPHS-FFXWWKDOSA-N 449.444 4.787 30 40 IJEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@]132 100772229 MGHKTKFVTLEAEQ-QNFHWKHSSA-N 441.999 4.955 30 40 IJEB biogenic CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1Cl)OCO2 409300938 BFTQUTJSIFNGPT-UHFFFAOYSA-N 448.704 4.547 30 40 IJEB C=CCn1c(C)cc(C(=O)CSc2nc(-c3ccc(Br)cc3)n[nH]2)c1C 2625510 UUBVACVBVGUGFV-UHFFFAOYSA-N 431.359 4.814 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1C 8827571 LRHLHBMGTWDNNB-FQEVSTJZSA-N 438.867 4.736 30 40 IJEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c12 9672475 HSCCFEUPEIMGGO-VAWYXSNFSA-N 431.492 4.705 30 40 IJEB CC(=O)C1=C(C)N(C2CCCCC2)C(=O)[C@@]1(NC(=O)CCC1CCCCC1)C(F)(F)F 12402671 RRCFPWVTPVSCEO-JOCHJYFZSA-N 442.522 4.802 30 40 IJEB COc1ccc(/C=C/C(=O)c2cccc(C(=O)/C=C/c3ccc(OC)c(O)c3)c2)cc1O 13403003 PGGVEPQTPAGFIC-JMQWPVDRSA-N 430.456 4.907 30 40 IJEB C=CCNC(=O)c1ccccc1NC(=O)COc1ccc(C(C)(C)C)cc1Br 13683971 VOEGKXCKXIISST-UHFFFAOYSA-N 445.357 4.680 30 40 IJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(CC)cc1 13842005 CWUHSBYCLCUQMO-UHFFFAOYSA-N 442.972 4.990 30 40 IJEB COc1cc(/C=C2\SC(=Nc3ccccc3)NC2=O)ccc1OC(=O)c1cccc(F)c1 408880292 JABGEIOIWBZYPA-BKUYFWCQSA-N 448.475 4.945 30 40 IJEB Cc1cc(/C=N\NC(=S)Nc2ccccc2)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 408935503 FAZGEESGPQFRSA-FMCGGJTJSA-N 426.929 4.766 30 40 IJEB Cc1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4CC3)o2)cc1Br 409149284 ALEUNCCSXNLFNX-QCXOOGOMSA-N 439.309 4.549 30 40 IJEB CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1c(OCC)ccc2ccccc12 818772 ICWPDFIOFQKICE-JOCHJYFZSA-N 435.520 4.729 30 40 IJEB CCCCCC(=C/c1ccccc1)/C=N/n1c(=O)[nH]c2c([nH]c3ccc(OC)cc32)c1=O 2281019 NHDIHNHRYHQRHE-LZLXZGHVSA-N 430.508 4.678 30 40 IJEB O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccc(Br)cc1)n1ncnc1N2 18197382 NWQJJNNLGPNSBI-XIKOKIGWSA-N 427.327 4.518 30 40 IJEB C=CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1cc(C)on1 44085781 BTKDOUJLSHIBBL-UHFFFAOYSA-N 433.331 4.526 30 40 IJEB CCCCCCCCOC(=O)CN1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 98050461 BPUZJMFUQNRCTP-CVQXOBEKSA-N 445.559 4.782 30 40 IJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102856427 XEXNBSOFTGWSII-NXLSWJSLSA-N 442.515 4.801 30 40 IJEB O=C(NCc1ccccc1)c1c(/N=C\c2cc([N+](=O)[O-])ccc2O)sc2c1CCCC2 408787987 BUSKVAALSSRHOO-QFEZKATASA-N 435.505 4.921 30 40 IJEB Cn1c(=O)n(C)c2cc(/C=C3/S/C(=N/c4ccccc4)N(C4CCCCC4)C3=O)ccc21 408860725 CPLRVNHPSYTZET-CWFNPDHMSA-N 446.576 4.814 30 40 IJEB CCOc1cccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c1 409310070 PUZZAKWXAAXAQL-AWEZNQCLSA-N 428.330 4.953 30 40 IJEB CCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccccc2C)C1=O 2193966 YWKPFGGYDKUEGK-VTCXCXIKSA-N 425.554 4.646 30 40 IJEB NS(=O)(=O)c1ccc(CC/N=C/c2ccc(-c3ccc(SC(F)F)cc3)o2)cc1 3183694 UGONUCQFJDRXBF-ZMOGYAJESA-N 436.505 4.570 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nnc1-c1ccccc1OC 9205032 MSTUIUGJJVFSCY-UHFFFAOYSA-N 432.908 4.663 30 40 IJEB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1NC(=O)c1ccc(C#N)cc1 9492989 BMXHDROJBZIQEB-UHFFFAOYSA-N 425.897 4.573 30 40 IJEB COc1cc(OC)c(OC)cc1/C=N\n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S 12464481 BZFLGUIMOSSAFP-QRVIBDJDSA-N 426.542 4.813 30 40 IJEB N#CCCN(C(=O)COC(=O)CSc1cc(Cl)ccc1Cl)c1ccc(F)cc1 36184413 QYOBJWUNUFBGRI-UHFFFAOYSA-N 441.311 4.715 30 40 IJEB C=CCn1c(SCc2nccn2Cc2ccccc2)nnc1[C@@H]1COc2ccccc2O1 40067295 UVXVMUMKHIKHIG-NRFANRHFSA-N 445.548 4.514 30 40 IJEB Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@@H](Cc1cccc(F)c1)c1cccc(F)c1 58156166 SPYHVLURMNIYCI-DEOSSOPVSA-N 436.506 4.725 30 40 IJEB CCC(CC)N1C/C(=C/c2ccc(C(=O)O)cc2)C(=O)/C(=C/c2ccc(C(=O)O)cc2)C1 58263986 DWLYMSCBAXNXNK-VOKWCDJLSA-N 433.504 4.623 30 40 IJEB CC1=C(C(=O)Nc2cccc(C)n2)[C@@H](c2ccccc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 100648395 RDXVWBMNPAXHBN-UQBPGWFLSA-N 439.515 4.983 30 40 IJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)cc1 102368819 ZPAVAXIBKZURSV-HOGKFDNTSA-N 432.451 4.634 30 40 IJEB O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2cccc(F)c2)/C1=C(O)/C=C/c1ccccc1 102876441 VUAKDQORFMJGKF-DZICCTRASA-N 443.430 4.706 30 40 IJEB Cc1ccc(C)c(N(Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)S(C)(=O)=O)c1 222384045 HZPBUOACKITJRS-UHFFFAOYSA-N 447.560 4.588 30 40 IJEB CCOc1cc(/C=C/C(=O)c2ccc(OC)cc2)cc(I)c1OC 408660889 LWSSAUNIVVEGFA-BJMVGYQFSA-N 438.261 4.603 30 40 IJEB O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1ccc2c(c1Br)OCO2 408822758 VRVNICGDWHSRGI-NTUHNPAUSA-N 437.702 4.723 30 40 IJEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2cccc(Cl)c2)NC1=O 409096909 MKOYJWNQJKCWKZ-JAIQZWGSSA-N 443.956 4.849 30 40 IJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)c3ccccc3)C2=O)cc(OCC)c1OC 409222363 COFLHYVTZATBPM-KGENOOAVSA-N 437.517 4.742 30 40 IJEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccs3)c3nc4ccccc4nc23)cc1C 2195298 PTLWMUFTYPEKDJ-LGJNPRDNSA-N 440.532 4.980 30 40 IJEB Cc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)c(C)c3C#N)[C@@H](c3ccco3)C2)o1 8708601 OFZPFRZLLYGOJY-LJQANCHMSA-N 434.521 4.843 30 40 IJEB N#Cc1ccc(CN2CCN(C(=O)/C=C/c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1 12934841 UOVMDDWPTZEHCW-SOFGYWHQSA-N 433.861 4.588 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C(\N=N\c2ccccc2)c2nc3ccccc3[nH]2)c([N+](=O)[O-])c1 13211705 TUAPOQRHXNALEU-PUUMLPFISA-N 430.384 4.937 30 40 IJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccc(C)cc1 13841995 XIYPHYCZSOKGML-UHFFFAOYSA-N 428.945 4.736 30 40 IJEB CCOC(=O)c1ccc(/N=C\c2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)cc1 100216212 RJQVRLWDHYHCGH-QRKUKRBDSA-N 430.504 4.870 30 40 IJEB O=C1[C@@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(F)cc2)N1C1CCCCC1 100972693 XTARZUGIXJNOSE-KSHDEOPHSA-N 432.542 4.520 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)cc1OC 102801262 ROFPTKCGVSBWDP-MOBKVPTQSA-N 449.890 4.984 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1OC 104085674 CZKLIHOYSKHTFD-NXLSWJSLSA-N 443.499 4.634 30 40 IJEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)c(Cl)c3)o1)[C@H]1C=C[C@H]2C12CC2 408729222 YKWRZTUVHLWVRX-RTKRKBQFSA-N 427.287 4.785 30 40 IJEB CCOc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 409063941 AVNRFCNDWLDXSA-HZHRSRAPSA-N 440.477 4.820 30 40 IJEB CC(=O)c1ccc(/N=C/c2cc(Br)cc(I)c2O)cc1 409094114 CATUGXRASIPWKE-QGMBQPNBSA-N 444.066 4.713 30 40 IJEB CN1C(=O)/C(=N\c2sc3c(c2C(=O)NCc2ccccc2)CCCC3)c2ccccc21 409116859 MFDHAKOIFCOPTH-QYQHSDTDSA-N 429.545 4.654 30 40 IJEB COc1cc(C#N)c(Nc2sc(C(=O)c3ccc(Cl)cc3)c(N)c2C#N)cc1OC 1392165 QKHKOCFZAOFFKX-UHFFFAOYSA-N 438.896 4.719 30 40 IJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 8827786 VCSHZOLXJZIYQF-QGZVFWFLSA-N 433.247 4.974 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@@H]1c1ccc(C(C)C)cc1 9271379 MUJQIMGPFHXIBT-AYWGPLOBSA-N 438.543 4.713 30 40 IJEB CCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 9348227 ZMWRUUVMDNMEBM-QFIPXVFZSA-N 441.579 4.612 30 40 IJEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C/c1cc(Br)cc(Cl)c1O 16428161 DUUJGUCIBFVKRI-AWNIVKPZSA-N 427.682 4.839 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nncs3)[C@H]2c2ccc(Cl)cc2Cl)cc1 27023698 GRHWPZYEXDDUMA-INIZCTEOSA-N 446.315 4.936 30 40 IJEB COc1ccc(Br)cc1/C=N/N=C1/S[C@@H](C)C(=O)N1Cc1ccccc1C 97441287 IBLXEBSDQBINCG-BNKYPEQDSA-N 446.370 4.620 30 40 IJEB O=C1CN2C(=C1c1nc(-c3ccc(F)cc3)cs1)NC(=O)c1cc3ccccc3cc12 102164391 PMKVHQJJSGMLEX-UHFFFAOYSA-N 427.460 4.604 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(OC(C)C)cc2)no1 102374204 VBGRUJSMKPQYJT-MRJHHRETSA-N 436.439 4.536 30 40 IJEB O=C(COc1cccc(/C=C2\SC(=Nc3ccccc3)NC2=O)c1)Nc1ccccc1 408533239 XSGOBZFASNBMJJ-QNGOZBTKSA-N 429.501 4.596 30 40 IJEB C#CCOc1ccc(/C=C2\SC(=Nc3ccc(CC)cc3)NC2=O)cc1Br 408764151 QFONIHVJUFIPHF-UYRXBGFRSA-N 441.350 4.915 30 40 IJEB COc1ccccc1/N=C/c1cc(Br)cc(I)c1O 409107296 QSMORTFYYAGUMX-CAOOACKPSA-N 432.055 4.519 30 40 IJEB COc1ccccc1/C=C1/Oc2c(ccc3c2[C@H](c2ccccc2OC)CC(=O)O3)C1=O 1081801635 DKHCANVZRIYOQP-ZFJBLLOBSA-N 428.440 4.761 30 40 IJEB C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1sc2nc(C)cc(C)c2c1N 1035618 CXZAETKKXJZKEB-UHFFFAOYSA-N 435.578 4.915 30 40 IJEB CCNc1ccc(Br)cc(C(=O)/C=C/c2cccc(Br)c2)c1=O 8398008 ORCXBARLHJPSCZ-RMKNXTFCSA-N 437.131 4.900 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccs2)cc1 9302109 FCHOMNSEIPEXEG-KRWDZBQOSA-N 426.519 4.613 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2nccs2)cc1 9462085 QWBZSYOJOIJHHU-IBGZPJMESA-N 432.457 4.681 30 40 IJEB CCOC(=O)N1CCc2c(sc(NC(=O)c3cc(Cl)sc3Cl)c2C#N)C1 9639424 FKZQLLVZSQLCAB-UHFFFAOYSA-N 430.338 4.755 30 40 IJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccc(OC)c(Cl)c1 12385040 MDBKIYPUZYYUMY-DKIOLRDMSA-N 426.900 4.580 30 40 IJEB Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccccc3OCC(=O)Nc3ccccc3)S2)cc1 13914149 DPDUTCHFQRBMGK-PXLXIMEGSA-N 443.528 4.904 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(Cc2cccc(C)n2)C1 19236189 JFVCKCASJKGKPQ-MUUNZHRXSA-N 440.591 4.579 30 40 IJEB O=C1CCCC2=C1[C@H](c1ccco1)N(S(=O)(=O)c1cccs1)c1ccccc1N2 30823051 BGKUPRVMNIPEPS-NRFANRHFSA-N 426.519 4.710 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccc2)cc1OC 104136401 BTXXEIQRRMUCAU-MOBKVPTQSA-N 449.890 4.984 30 40 IJEB CCCCCCCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1 408539547 XFEPXLMRKAYXNE-XLNRJJMWSA-N 436.508 4.798 30 40 IJEB O=[N+]([O-])c1ccc(Oc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2)c([N+](=O)[O-])c1 408931294 JQEVYSQDQVYGKI-LFVJCYFKSA-N 448.435 4.883 30 40 IJEB Cc1ccc(C(=O)Oc2ccccc2C=Nn2c(C(C)C)nc3ccccc3c2=O)cc1 409136135 SQMZPONCGKWWPC-UHFFFAOYSA-N 425.488 4.930 30 40 IJEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1O 409209377 GKQCZLDYMPMTKM-HBVQVORYSA-N 427.364 4.643 30 40 IJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(F)cc3)ccc2O1 9373800 LXYHSQQAJRBHEA-UPCLLVRISA-N 443.474 4.928 30 40 IJEB O=S(=O)(CN/C(=N/C(=S)Nc1ccc(Cl)cc1)c1ccccc1)c1ccccc1 12574845 DULPEKMTNRUXBN-UHFFFAOYSA-N 443.981 4.505 30 40 IJEB C=CCOc1ccc(/C=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc1OCC 15163033 SVIHJNHGHVWXDS-KOEQRZSOSA-N 437.521 4.597 30 40 IJEB C=C(C)Cn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccncc1 16788668 ZPSPYSLHYZKGLW-UHFFFAOYSA-N 434.352 4.954 30 40 IJEB CCn1c(SCC(=O)Nc2ccc(C#N)cc2)nc2c(-c3ccccc3)csc2c1=O 16845182 NDLRZOISALUGGL-UHFFFAOYSA-N 446.557 4.747 30 40 IJEB Cc1cc(C)c2nc(NCCCNC(=O)c3ccccc3Br)c(C#N)cc2c1 35313604 YWSDCSSPUGVFTL-UHFFFAOYSA-N 437.341 4.718 30 40 IJEB C=CCc1cc(/C=C2/C(=N)N3C(c4ccc(F)cc4)=CSC3=NC2=O)cc(OC)c1O 41083609 DQBXOYYHHPQDEH-CGQRCSLRSA-N 435.480 4.573 30 40 IJEB CCc1ccc(-c2cc(C(F)(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)cc1 252503728 VGHVOBOGLADVFI-NSKAYECMSA-N 442.367 4.930 30 40 IJEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(N(C)C)cc3)N(C)C2=O)cc1 408952792 MWRDZKPVPMLDII-HNYZTYFESA-N 432.549 4.786 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(Cl)cc(Cl)c2)nnc1-c1ccccc1O 409412715 ZHZWFPHCGKFPCV-UHFFFAOYSA-N 435.336 4.874 30 40 IJEB CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2c(cc1[N+](=O)[O-])OCO2 2490725 WKXQBLKYHRQVSS-UHFFFAOYSA-N 439.464 4.724 30 40 IJEB Cc1nc2ccccc2n1CCNC(=O)c1ccccc1SCc1ccc(C#N)cc1 8895392 DVAFUKLYROLFDC-UHFFFAOYSA-N 426.545 4.939 30 40 IJEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1Cc1ccccc1 9583100 MICKPJQDASPJLL-UHFFFAOYSA-N 443.507 4.735 30 40 IJEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3ccccc3F)S2(=O)=O)cc1 20575673 ISORXDVICZMRHP-UNOMPAQXSA-N 428.510 4.682 30 40 IJEB CCCC[C@@H]1S/C(=N\N=C\c2ccccc2OC)N(Cc2ccc(OC)cc2)C1=O 33562138 FZEDQJYJIWCREK-DZRHBTRISA-N 425.554 4.728 30 40 IJEB Brc1cc(/C=N/Nc2ccc3ccccc3n2)oc1I 59104142 QYABPQJATQVLLZ-CAOOACKPSA-N 442.054 4.641 30 40 IJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)c1 102702813 YCZYTDVJXHBUDS-ZHHPLPSFSA-N 428.488 4.840 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 102879096 DYEIMIVIKOYDTP-NHFXJNLRSA-N 446.484 4.833 30 40 IJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nnc1-c1ccccc1 1035363 GMMWQGMHHMYHIW-HNNXBMFYSA-N 449.605 4.920 30 40 IJEB Cc1nn(Cc2ccccc2C(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1[N+](=O)[O-] 2794583 FOSYKIZQOGECDF-UHFFFAOYSA-N 435.509 4.521 30 40 IJEB Cn1ncc(/N=C/c2ccc(COc3ccccc3Cl)o2)c1C(=O)NCc1ccco1 2797924 DQKLFMBLHWOMMG-WYMPLXKRSA-N 438.871 4.519 30 40 IJEB N#Cc1c(N)nc(SCC(=O)Nc2ccc(F)c(Cl)c2)c(C#N)c1-c1cccs1 19852345 SSECNGCWEPGGKT-UHFFFAOYSA-N 443.916 4.659 30 40 IJEB N#CC1(NC(=O)COC(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)CCCCC1 58167035 MNOUXBCVHFFRMY-UHFFFAOYSA-N 447.466 4.647 30 40 IJEB C=CCOc1ccccc1/C=C(\Sc1n[nH]c(-c2cc(Cl)ccc2OC)n1)C(=O)O 408631620 KUZBSCTYCMRGCM-WQRHYEAKSA-N 443.912 4.916 30 40 IJEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1ccc(-c2ccccc2)cc1 408742204 QCDMOAYZPIQICR-UMFTVLFGSA-N 433.920 4.773 30 40 IJEB O=C1NC(=Nc2ccc(I)cc2)S/C1=C/c1ccccc1Cl 408753385 OYFYRALUVQVPRV-NTEUORMPSA-N 440.693 4.836 30 40 IJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(Cl)cc2)C1=O 409051943 DUJOUCYANMCPTA-WJDWOHSUSA-N 448.327 4.855 30 40 IJEB C=CCOc1ccc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)cc1OCC 409135241 XTSRSLCDYJIUFM-UYRXBGFRSA-N 442.924 4.704 30 40 IJEB C=CCOc1ccc(C=Nn2c(CC)nc3ccc(Br)cc3c2=O)cc1Cl 409288971 DFHBDVGYLVQVSK-UHFFFAOYSA-N 446.732 4.822 30 40 IJEB O=C1/C(=C/c2ccc(-c3ccccc3)cc2)Oc2cc(OC(=O)N3CCOCC3)ccc21 2333585 VRTZYLGSBPUDRT-JLPGSUDCSA-N 427.456 4.801 30 40 IJEB C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3[C@H]2CCOC(C)(C)C2)cc1 2591385 ZNKUERTVIINSQQ-LAUBAEHRSA-N 427.570 4.661 30 40 IJEB C=CCN(C)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NCCCC)nc3[C@@H](C)[C@@H]2[C@H]1O 3840563 DNQGGGGKIZJULK-TYNPDJOYSA-N 433.662 4.689 30 40 IJEB biogenic,in-vitro C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nnc1-c1ccc(Cl)cc1 9478272 CDBJXUSXRSOJOH-UHFFFAOYSA-N 444.944 4.533 30 40 IJEB COc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nnc2-c2ccccc2)cc1 9632568 ULDTYCFQJRYASD-UHFFFAOYSA-N 441.516 4.545 30 40 IJEB C=C(C)CN(CC)C(=O)CSc1nnc(Nc2cccc(Br)c2)s1 12644021 PGINITKMJSBLKQ-UHFFFAOYSA-N 427.393 4.561 30 40 IJEB C=CCn1c(-c2ccc(OC)cc2)c(C)s/c1=N/c1c(C)n(C)n(-c2ccccc2)c1=O 13739439 UOOMFTIHUCREER-OCEACIFDSA-N 446.576 4.750 30 40 IJEB O=C1/C(=C/Nc2ccc(Cl)cc2)S(=O)(=O)N(Cc2ccccc2)c2ccsc21 20575604 OCLIYBIGCLFSRT-PDGQHHTCSA-N 430.938 4.888 30 40 IJEB C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3C)c2)c1 224125154 IYJCWIOPFGUQJZ-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB C#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(c2ccccc2OC)C1=O 409062030 MCJKMVYEIVREJA-PDGQHHTCSA-N 444.306 4.711 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c(C)c1 13570020 AIEKRIABOLVVBU-QFIPXVFZSA-N 448.906 4.831 30 40 IJEB CCOc1c(Br)cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1OC 57622579 KTZPCUPISGSYQD-RGVLZGJSSA-N 433.331 4.660 30 40 IJEB Cc1nnc(SCc2ccccc2)n1/N=C/c1cc([N+](=O)[O-])ccc1N1CCCCC1 59489968 BEQZJQFGKPWOBJ-HZHRSRAPSA-N 436.541 4.660 30 40 IJEB C[C@H](Oc1ccccc1C#N)C(=O)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1 72288086 HZJNNHJDUAJYGD-KRWDZBQOSA-N 448.906 4.557 30 40 IJEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2ccc(C(C)C)cc2)s1 102610110 AESCCMOHEQYODF-IBOXJLQUSA-N 441.534 4.603 30 40 IJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(Cl)c3)ccc2O1 102771260 JBVYEZXSXVCQOM-JVZIKCOHSA-N 449.890 4.878 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 104215082 JPJXQUVUDZEKHH-YDJIHCHBSA-N 447.362 4.675 30 40 IJEB C=C(C)Cn1c(SCC(=C)Br)nc2sc3c(c2c1=O)CC(C)(C)OC3 985041 ZQFJAOBKJSMPRJ-UHFFFAOYSA-N 441.416 4.886 30 40 IJEB Cc1ccc(C(=O)Oc2ccc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)cc2)cc1 1021100 SSKDFTSETSERSD-WPWMEQJKSA-N 425.488 4.763 30 40 IJEB O=C(C[C@H]1S/C(=N\N=C2CCCCCCC2)NC1=O)Nc1cccc(C(F)(F)F)c1 8385297 MWDLRJIWVAKLCG-MRXNPFEDSA-N 440.491 4.722 30 40 IJEB CCc1sc(NC(NC(=O)c2ccco2)(C(F)(F)F)C(F)(F)F)c(C#N)c1C 8445235 LMSGEGQETNPTRM-UHFFFAOYSA-N 425.354 4.746 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2ccc3c(c2)OCCCO3)n(Cc2ccco2)c1C 10224556 GNEZADDQTJVYTH-UHFFFAOYSA-N 437.521 4.510 30 40 IJEB CCCCOc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 27020950 PWPACRRTRPKNOR-NQIIRXRSSA-N 441.549 4.684 30 40 IJEB C=CCN1C(=O)/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C(O)=NC1=S 33304999 QNTJWRPEJSSKNY-FYJGNVAPSA-N 440.528 4.523 30 40 IJEB CCOCCCN1C(=O)C(O)=C(C(=O)c2cccc(OC)c2)[C@H]1c1ccc(C(C)C)cc1 85409639 CWEMSEQVKLWPHC-HSZRJFAPSA-N 437.536 4.824 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 102505001 ATSIYHMOLFCLTI-MRJHHRETSA-N 432.407 4.669 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 102731259 RUIAUKSAMPMNPW-HOGKFDNTSA-N 448.906 4.674 30 40 IJEB C#CCOc1c(CC=C)cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408774772 CTOXCZGBSKXRSM-YVVITCHPSA-N 434.561 4.598 30 40 IJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(C)(C)C 409275374 IXKCZSFPAOIYHN-UHFFFAOYSA-N 428.330 4.775 30 40 IJEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)c1 8827399 FDXFVVSIYPWKFQ-HXUWFJFHSA-N 430.485 4.873 30 40 IJEB N#CCCN(C(=O)CSc1nn(-c2ccc(F)cc2)c(=S)s1)c1ccccc1 9317703 XSHHTSMXADXLOH-UHFFFAOYSA-N 430.555 4.841 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@H]2c1ccco1 9483110 LQOOMKLVKHEXAL-VWLOTQADSA-N 445.519 4.805 30 40 IJEB CCc1cc(SCC(=O)[C@@H](C#N)c2nc(C)cs2)n2c(nc3ccccc32)c1C#N 9672153 FECUDXPXWBXJSH-MRXNPFEDSA-N 431.546 4.655 30 40 IJEB O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 17242612 WGZPRHVKNYAMRN-NDENLUEZSA-N 448.818 4.812 30 40 IJEB CCc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(OC)c(OC)c4)CC3)c2c1 44167757 XFHBORDAWFMZHN-UHFFFAOYSA-N 444.535 4.541 30 40 IJEB Cc1cc(/C=N/Nc2nc3ccccc3n2C)c(C)n1-c1ccccc1C(=O)OC(C)C 408662331 RHTOUEZIRJFOJS-CVKSISIWSA-N 429.524 4.992 30 40 IJEB C=CCOc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1 408730203 ONYQMZBRBVTCMJ-NLRVBDNBSA-N 432.545 4.749 30 40 IJEB COc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1 409077444 DYLNTESECCORAR-MOSHPQCFSA-N 430.416 4.527 30 40 IJEB C#CCOc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(Cl)cc1OC 409405381 UIPFVDFCDIATPV-UHFFFAOYSA-N 443.890 4.620 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2F)nc2cc(Cl)ccc2c1=O 8766732 IAKUKTRFRGSTKP-UHFFFAOYSA-N 438.311 4.759 30 40 IJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3F)ccc2O1 9358837 JDYRGFKDWPJHRQ-VOIUYBSRSA-N 443.474 4.928 30 40 IJEB Cc1cc(=O)[nH]c(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)c1C#N 9593099 ZDFGLIPHZWSFNX-UHFFFAOYSA-N 425.897 4.732 30 40 IJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccccc4OC)nn32)cc1 17242802 FNGIQJQOPUXVOI-QFIPXVFZSA-N 430.508 4.620 30 40 IJEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1ccc(C(C)C)cc1 22256983 NNFPECKKYGWZPJ-UHFFFAOYSA-N 431.945 4.890 30 40 IJEB COc1ccc(/C=N\Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1Br 31833832 MFPMWUPNLMJNRY-OCKHKDLRSA-N 433.287 4.935 30 40 IJEB O=C1C=C/C(=N/Nc2n[nH]c3nnc(-c4ccccc4)c(-c4ccccc4)c23)c2cccnc21 100931175 HEQDOECPBWEXRC-USHMODERSA-N 443.470 4.651 30 40 IJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2cccc(O)c2)sc1C 102858536 CDBFIMIAGKUWQK-GHNGSUTGSA-N 440.908 4.745 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(O)c(Cl)c1 408893493 GMPLTWVNNFRIEI-QGZVFWFLSA-N 430.287 4.831 30 40 IJEB N#CCOc1ccc(/C=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)cc1 409354390 DRDNGIVOWOVTJD-WJDWOHSUSA-N 431.336 4.757 30 40 IJEB CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O 2273018 NPXLUVWKJDVGOG-LSIOVLHASA-N 425.554 4.728 30 40 IJEB CCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CC[C@@H](C)C2 2765680 LNGCEQPUVUPRHG-SSDOTTSWSA-N 435.361 4.821 30 40 IJEB C=CCn1c(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)nc2scc(-c3ccco3)c2c1=O 3370532 LLUQILNJWAXYQG-GJZGRUSLSA-N 443.594 4.786 30 40 IJEB CCn1c2ccccc2c2cc(/C=N/N3C(=O)N[C@@](C)(c4cccc(OC)c4)C3=O)ccc21 3421973 UOKFVSQYQMUZMV-FXXTWSIJSA-N 440.503 4.624 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)C[C@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 9374910 PZAUADAGQRXCDP-XDHUDOTRSA-N 449.547 4.748 30 40 IJEB biogenic O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1ccccc1 9849864 KVCGORYRTLNUDZ-AQTDBHCXSA-N 433.508 4.986 30 40 IJEB C=CCn1c(SCc2cc(Cl)c3c(c2)OCCO3)nnc1-c1ccccc1OC 9952837 SHGAHVDNZHAIAT-UHFFFAOYSA-N 429.929 4.857 30 40 IJEB COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1CCCCCCC1 12621728 TZRSIICKONYTAE-UHFFFAOYSA-N 446.529 4.916 30 40 IJEB CC/N=c1\scc(C)n1/N=C/c1cn(-c2ccccc2)nc1-c1ccc(OC)c(OC)c1 12649938 WXZYTQDLMPVSAQ-SOKIJLDJSA-N 447.564 4.531 30 40 IJEB Cc1cccc2sc(C(=O)Nc3cccc(S(=O)(=O)/N=C4/CCCN4)c3)c(Cl)c12 12730889 CLLGPMGWLYLUSA-UHFFFAOYSA-N 447.969 4.586 30 40 IJEB Cc1nn2c(N3CCN(CC#N)CC3)cc(-c3ccccc3)nc2c1-c1ccc(Cl)cc1 13574226 BQGXILXPPQZVGZ-UHFFFAOYSA-N 442.954 4.671 30 40 IJEB COc1ccc(/N=C2\S[C@@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2ccccc2)cc1 18230063 AUQLFDJUAJZFGP-MCMRFMRISA-N 445.544 4.856 30 40 IJEB C=CCn1c(SCc2ccc(OC)c(OC)c2)nnc(Nc2ccccc2Cl)c1=O 28538281 PHTQTIRKOMKBCC-UHFFFAOYSA-N 444.944 4.531 30 40 IJEB CCc1cccc(N2C=C(C(=O)c3ccc(OC)c(OC)c3)S(=O)(=O)c3ccccc32)c1 32984470 OFRMFBROYLNOJV-UHFFFAOYSA-N 449.528 4.916 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@@H]12 61992830 YNCPTBSBAATVIL-LEKAPFLCSA-N 429.004 4.776 30 40 IJEB biogenic COc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2nccs2)cc1 102716973 PTIIHZGVJZQKFD-WOOAAIBNSA-N 432.457 4.524 30 40 IJEB COc1ccc(CN/N=C(\C)c2cc(Br)ccc2Br)cc1OC 216059287 BKCCVRNVUZXJKA-SRZZPIQSSA-N 442.151 4.743 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(=O)(=O)c1ccccc1 224471845 OCCVOZKENGUAJB-UHFFFAOYSA-N 442.487 4.594 30 40 IJEB O=C(COc1ccc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1)Nc1ccccc1 408850050 DSPNDJHFCSFGAY-STZFKDTASA-N 447.491 4.735 30 40 IJEB COc1cccc(/C=C2\Oc3cc(OC(=O)c4c(OC)cccc4OC)ccc3C2=O)c1 2103633 SUKRCAOUARCGDL-XKZIYDEJSA-N 432.428 4.548 30 40 IJEB biogenic Cc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(Cl)cc4)nc3C#N)CC2)c1 12418612 IOSMNFYDAXKXDX-JXMROGBWSA-N 432.911 4.641 30 40 IJEB C=CCN(C(=O)Cc1cccs1)[C@H](C(=O)NCc1ccc(OC)cc1)c1ccc(C)cc1 13505956 WDOPAVKYODQDOC-VWLOTQADSA-N 448.588 4.680 30 40 IJEB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)cc1OC 13567861 TZAZJYJZCXFPTA-KRWDZBQOSA-N 441.911 4.893 30 40 IJEB COc1ccc2ccc(OC)c(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c2c1 409167366 JIEFIVFHCLDDQO-WSDLNYQXSA-N 430.485 4.965 30 40 IJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@H]3c3cccc(O)c3)sc2c1 796071 OCVXGVFZZCDGAM-HXUWFJFHSA-N 446.484 4.995 30 40 IJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(C)cc1 9019427 LVDOQUSTVBLLNK-HSZRJFAPSA-N 437.536 4.563 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)Nc2cccc(C(C)=O)c2)nc2cc(Cl)ccc2c1=O 9085380 CTGRMFQJQNEGII-AWEZNQCLSA-N 441.940 4.558 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1C 102798409 OODROGNURHHGIF-GHNGSUTGSA-N 440.908 4.740 30 40 IJEB Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1NS(=O)(=O)c1ccc(Cl)cc1 224052214 MYQPHRSKGNGQPG-UHFFFAOYSA-N 439.924 4.768 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 250519226 YDVXNSZCHPQYGX-WLFHDFNRSA-N 445.522 4.984 30 40 IJEB Fc1ccccc1Nc1nc2nonc2nc1N/N=C\c1ccc(-c2cccc(Cl)c2)o1 408972898 HLSVIVPRVUHBSH-MYKKPKGFSA-N 449.833 5.255 30 40 IJEB CCN1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)O)c1 409054042 LYXJFAOGQWUHMJ-RMMZIZBISA-N 431.857 4.570 30 40 IJEB C#CCn1c(S(=O)(=O)Cc2cccc(F)c2)nc(-c2ccccc2)c1-c1ccccc1 1392056 AZSKLCMUXSBTCT-UHFFFAOYSA-N 430.504 4.963 30 40 IJEB CC(=O)/N=C1\NC(=O)/C(=C\c2cn(Cc3ccc(F)cc3Cl)c3ccccc23)S1 8846644 OHAPAJRYHRWMNG-UFWORHAWSA-N 427.888 4.589 30 40 IJEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccccc1Cl)c1ccc(Cl)cc1 9359393 UCHNAABKYBOVBS-DNVCBOLYSA-N 432.303 4.751 30 40 IJEB COc1cccc(N/C(S)=C(/C(=O)c2ccc(OC(F)F)cc2)[n+]2ccccc2)c1 9403309 QZMCVSZUVGMMBB-UHFFFAOYSA-O 429.468 4.635 30 40 IJEB Cc1ccc([C@H](CNc2oc(COc3ccc(C)cc3C)nc2C#N)N2CCOCC2)cc1 35671824 FOOFAMWWOCBJBJ-QHCPKHFHSA-N 446.551 4.536 30 40 IJEB C=CCOc1ccc([C@H]2NC(=O)c3sc(=S)n(-c4ccccc4)c3N2)cc1OC 408977343 WWOBTWQTOKAIBE-GOSISDBHSA-N 425.535 4.696 30 40 IJEB COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)ccc1OS(=O)(=O)c1ccc(Cl)cc1 409075939 VZDVRVFSWZYVNJ-LPYMAVHISA-N 446.868 4.775 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccccc3)[C@@H]2c2cccc(O)c2)cc1 702308 IFHXTXZPGIPDQB-HSZRJFAPSA-N 429.472 4.569 30 40 IJEB Cc1ccc(NC(=O)ON(C)/C=N/C(=S)Nc2ncc(C(F)(F)F)cc2Cl)cc1 8781968 UVXPVFWMUANRJC-NUGSKGIGSA-N 445.854 4.883 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)NCc1ccco1)[C@@H]2c1ccco1 9483112 LQOOMKLVKHEXAL-RUZDIDTESA-N 445.519 4.805 30 40 IJEB C=CCSc1ccccc1NS(=O)(=O)c1cc(OC)c(OC)cc1Br 12541783 ASMCRIJRZUBGCJ-UHFFFAOYSA-N 444.372 4.545 30 40 IJEB COc1ccc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)c(OC)c1OC 13656280 IGXGGVSTWPGTID-KSFYIVLOSA-N 446.503 4.967 30 40 IJEB CCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(N4CCCCC4)nc(N)c32)c1 20635544 CLPVATVQAHPFSP-HXUWFJFHSA-N 447.583 4.648 30 40 IJEB C#CCOc1c(Br)cc(CNc2cccc(C(=O)O)c2)cc1Br 408605344 GPCGYZMSOGQKCN-UHFFFAOYSA-N 439.103 4.534 30 40 IJEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3ccc(Cl)c(Cl)c3)o2)cc1 408883694 VLAUWTLAQUAHNS-BHGWPJFGSA-N 430.291 4.900 30 40 IJEB C=CCOc1cc(Br)c(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OC 409074820 SBDVYFHEOJQXHS-NUGSKGIGSA-N 430.224 4.882 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc2c(cc1C)OCO2 1531245280 WSVPCPMWCFAAKA-BCFXSHNWSA-N 442.313 4.592 30 40 IJEB N#Cc1ccccc1NC(=S)NC(=O)c1ccc(-c2ccc(Br)cc2)o1 678921 FGGRBNBITITWIH-UHFFFAOYSA-N 426.295 4.708 30 40 IJEB O=C(C1=C(O)C(=O)N(c2nc3ccc(Cl)cc3s2)[C@H]1c1ccco1)c1ccco1 796052 POOJYGRXTKHOHJ-INIZCTEOSA-N 426.837 4.919 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]12 1501957 XEQXCYZIGYXNMC-LQDNNDEMSA-N 448.305 4.743 30 40 IJEB biogenic C=CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nc2scc(-c3ccco3)c2c1=O 2629861 KNNOMBRTEBTMRB-HOCLYGCPSA-N 443.594 4.691 30 40 IJEB C=CCn1c(C)cc(C(=O)CSc2nc(-c3ccccc3Br)n[nH]2)c1C 2653715 MFEYQUVGOCUUQY-UHFFFAOYSA-N 431.359 4.814 30 40 IJEB COc1cc(/C=N/O[C@H](C)C(=O)Nc2cccc(Cl)c2Cl)ccc1OC(F)F 3330798 MNBSUWZUUSNABE-SRIQITJBSA-N 433.238 4.981 30 40 IJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2ccccc2F)cc1 8739967 MVBZNULTLFVKRW-IBGZPJMESA-N 438.480 4.852 30 40 IJEB COc1cc(OC)c(OC)cc1/C=C1\CC/C(=C\c2cc(OC)c(OC)cc2OC)C1=O 8766750 GGSIOMFUVBGCAD-KAVGSWPWSA-N 440.492 4.568 30 40 IJEB biogenic COc1ccc([C@@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2c2ccccc2)cc1OC 9380404 JKFDOINLEPFGLP-XNYLJYJYSA-N 441.483 4.886 30 40 IJEB Cc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3ccccc3Cl)nc2C#N)CC1 12418673 DWXMMBAQCYLTDT-ZHACJKMWSA-N 432.911 4.641 30 40 IJEB C=CCNC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1CCC(C)C 12760457 IGSSHXDCCOVKKT-UHFFFAOYSA-N 433.624 4.627 30 40 IJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1c[nH]c3ccccc13)n1nc(C(F)(F)F)nc1N2 13568026 WNMYFCNYOARCQB-JEOXALJRSA-N 439.397 4.787 30 40 IJEB COc1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1Cn1cc([N+](=O)[O-])cn1 19635297 DSNUABPYCZFHNK-KRXBUXKQSA-N 442.269 4.507 30 40 IJEB CSc1nc2n(n1)[C@@H](c1ccc(OCc3ccccc3)cc1)C1=C(C[C@H](C)CC1=O)N2 22608334 NJMRBVJRJOOYBI-NYHFZMIOSA-N 432.549 4.847 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(C(=O)[C@H]2C[C@H]2C)CC1 72345214 MYPDFLORISFIOU-XXBNENTESA-N 434.555 4.602 30 40 IJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)o1 102592963 GPMBIALFYZEGMB-FIMCBBJJSA-N 429.472 4.533 30 40 IJEB C#CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1Cl 408569963 KJLLDXIIVMWOLM-HXUWFJFHSA-N 442.928 4.660 30 40 IJEB COc1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)cc1 2452976 OTYASDCXLLAXTF-MONKAWABSA-N 431.517 4.860 30 40 IJEB C=CCSc1nnc(N2C(=O)C[C@@H](c3ccccc3Cl)C3=C2CCCC3=O)s1 2504245 CFFYHRIBVPJFQI-ZDUSSCGKSA-N 431.970 4.997 30 40 IJEB CCOC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc(Cc2ccc3c(c2)OCO3)c1C 9390650 RFCMFKVGSPHHQA-UHFFFAOYSA-N 448.500 4.677 30 40 IJEB COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc3ccccc3c2)cc1OC 9883694 IVEOSZPDDASRTR-UHFFFAOYSA-N 426.476 4.886 30 40 IJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccccc1 9963893 GPGOVQMSFOQPBV-UHFFFAOYSA-N 435.578 4.674 30 40 IJEB COc1cccc([C@@H]2C(C(=O)c3ccc4ccccc4c3)=C(O)C(=O)N2c2cc(C)on2)c1 13552776 HXECIJTXSOBUIJ-HSZRJFAPSA-N 440.455 4.928 30 40 IJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccccc1CC 14126807 KKNXFIVWGNYWDY-UHFFFAOYSA-N 436.581 4.953 30 40 IJEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)cc2OC)C[C@@H]1c1c(F)cccc1Cl 97104961 LQRCVQKNSGTJBC-OPAMFIHVSA-N 432.875 4.816 30 40 IJEB COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1 100331894 DEPVNDFPCAUFKJ-XOJXFWDVSA-N 441.483 4.886 30 40 IJEB C=C(C)Nc1ccc(/N=C2/NC(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)S2)cc1 110705874 FADSDIBFQOSXDP-XDHOZWIPSA-N 425.510 4.550 30 40 IJEB COc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)ccc1OCc1cccc(C(=O)O)c1 408948437 ROKJMUOWMAKSGX-BCHBDCPOSA-N 445.397 4.832 30 40 IJEB CCCCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 4083506 MNUBULQALPTXLU-MTVQHZRTSA-N 430.585 4.552 30 40 IJEB biogenic CCCC[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O 4906667 NPXLUVWKJDVGOG-PTHMFHIQSA-N 425.554 4.728 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3cccc(C)c3)cc2)CCN(C(=O)[C@H]2C[C@@H]2C)CC1 72345235 CWNPBVJHRNVIFP-OFVILXPXSA-N 430.592 4.772 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccccc2F)cc1 102594585 VCDMBBYQXKOFMV-ZHHPLPSFSA-N 447.462 4.859 30 40 IJEB COc1cc(Br)c(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc1OC 408534331 VDVXOCZVZHORKC-MFOYZWKCSA-N 433.327 4.666 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(O)c(OCC)c1 408841534 JNUMVPJMVOXZCY-IBGZPJMESA-N 439.895 4.576 30 40 IJEB COC(=O)c1ccc(-c2ccc(C=Nn3c(-c4ccccc4)nc4ccccc4c3=O)o2)cc1 409405206 NHRJIGVBUJXGAC-UHFFFAOYSA-N 449.466 4.992 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)c2ccc(Br)cc2)nc2ccccc2c1=O 2617928 YYIPJKPRGLPUTD-CYBMUJFWSA-N 429.339 4.709 30 40 IJEB C=CCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3)c2Cl)c1C 3284465 IBCSLLWYCLTWJU-UHFFFAOYSA-N 425.916 4.537 30 40 IJEB C=CCN(C(=O)c1cc(C)cc(C)c1)C1(C(=O)Nc2ccccc2)CCN(C(C)C)CC1 6595227 NXFDWWYLIGCLMG-UHFFFAOYSA-N 433.596 4.813 30 40 IJEB O=C(C[C@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O)Nc1ccc(C(=O)O)cc1 9850880 UMWCIRXTWCZBJP-LZXMADAPSA-N 445.500 4.550 30 40 IJEB O=C1N/C(=N/c2ccc(Br)cc2)S/C1=C/c1ccc(Br)o1 12278537 MYSFIOBUNHZCIM-YRNVUSSQSA-N 428.105 4.696 30 40 IJEB CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(SC)cc4)CC3)c2c1 44167747 UDNSFQWXFCGDLW-UHFFFAOYSA-N 444.604 4.924 30 40 IJEB C=CCN1C(=O)/C(=C\c2ccccc2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])SC1=S 59514595 LBAJRKSGBQAUSF-LICLKQGHSA-N 443.462 4.683 30 40 IJEB C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CN1CC=C(c2ccc(Cl)cc2)CC1 82051424 QCNKAZWHIYYSCC-WIAZEZMVSA-N 441.999 4.956 30 40 IJEB biogenic O=C(Oc1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1)c1ccc([N+](=O)[O-])cc1 100491857 DHBRDIKWEJRLMB-UHFFFAOYSA-N 448.818 4.756 30 40 IJEB CCCCn1cc(CN2CCCC[C@H]2c2csc(Nc3ccc(C#N)nc3)n2)c(C)n1 585295074 ZCCZDKFRAZEPGN-QFIPXVFZSA-N 435.601 5.186 30 40 IJEB CCOc1cccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 1531114793 PVMJRGPVEDHJNS-QRVIBDJDSA-N 428.330 4.737 30 40 IJEB Cc1cc(OCC(=O)Nc2ccc(C#N)cc2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1 3233818 GQNMKHOXRPKBOP-UHFFFAOYSA-N 438.483 4.890 30 40 IJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(C)C2=O)cc1 9137994 IHTLJXFJYXRXST-ZHZULCJRSA-N 433.558 4.935 30 40 IJEB Cc1ccccc1-n1c(SCC(=O)[C@@H](C#N)c2ccccc2)nc2ccccc2c1=O 9460923 YPHZKMDZQKDHNT-FQEVSTJZSA-N 425.513 4.663 30 40 IJEB C=CCn1c(SCc2noc(-c3ccco3)n2)nc2sc3c(c2c1=O)CC[C@H](C)C3 12731899 AWWFWAGMPCLWFT-LBPRGKRZSA-N 440.550 4.704 30 40 IJEB CSc1ccc([C@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1 13567236 FQOFQLRGOCITIQ-CMJOXMDJSA-N 433.577 4.965 30 40 IJEB Cc1cccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)c1 20575772 CDIXSRADUKSZFR-UNOMPAQXSA-N 428.510 4.682 30 40 IJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCc1ccccc1Cl 33702441 ZIYTVXCPLAJBGH-UHFFFAOYSA-N 433.364 4.993 30 40 IJEB Cc1cc(/C=N/c2ccc(C(=O)O)c(Cl)c2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 59247984 BHGAMNFAXWSRBS-YSURURNPSA-N 440.839 4.593 30 40 IJEB C=CCN(Cc1ccc(-c2nc3cccc(Cl)c3s2)cc1)[C@@H]1CCS(=O)(=O)C1 79016426 CJFPCTFLTGEUGA-QGZVFWFLSA-N 432.998 4.792 30 40 IJEB CCN1C(=O)/C(=C\c2cc(C)n(CC)c2C)S/C1=N\c1ccc(N2CCOCC2)cc1 100315565 FZCBKPBZVYXVQT-FTJNEJEMSA-N 438.597 4.585 30 40 IJEB C=CCc1cc(C(=O)NC[C@H]2CC[C@H](c3nn(C)cc3-c3cc(C)no3)CC2)ccc1OC 100728875 PDHWBJIRAVONFF-KDURUIRLSA-N 448.567 4.824 30 40 IJEB CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC=C1C(=O)c2ccccc2C1=O 101022132 YHAOXSBRWJFSQU-UHFFFAOYSA-N 433.485 4.975 30 40 IJEB COc1cccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C(F)(F)F)cn3)n2)c1 215706903 DAQSRFNLYZVOAZ-UHFFFAOYSA-N 444.438 4.773 30 40 IJEB COc1cc(C)c(/C=C2\SC(=Nc3ccc(Br)cc3)NC2=O)cc1OC 408549732 XWHPUJWTPXBZQQ-YVLHZVERSA-N 433.327 4.666 30 40 IJEB C=CCOc1c(Br)cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc1OC 409032372 JDJYLOMDCNJEPO-DHDCSXOGSA-N 442.400 4.880 30 40 IJEB CCCN1C(=O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N/c1ccc(Cl)cc1 409077031 CQVYRZQNEJZAMM-LMCHCYRTSA-N 430.913 4.817 30 40 IJEB COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c(OC)c1 409287819 ZQANZSXUNWDEIW-UHFFFAOYSA-N 425.444 4.709 30 40 IJEB CCCCN(CCCC)/N=C/c1cccc(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c1 8386628 MSIGOHMKIOEONG-XQNSMLJCSA-N 442.472 4.958 30 40 IJEB O=C(/C(=C(\S)Nc1ccccc1Cl)[n+]1cccc(CO)c1)c1ccc(Cl)s1 9443515 JGISGYWQAUFZTM-UHFFFAOYSA-O 438.381 4.886 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(C(=O)C2CCCCC2)CC1 72345265 SUTHECAHLDYZAU-UHFFFAOYSA-N 445.607 4.782 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1OC 408530676 NBCFLRURXIQFQG-BOPFTXTBSA-N 433.316 4.906 30 40 IJEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)cc(C)c1Br 408761292 DFIOMPINXVEEJE-DHDCSXOGSA-N 432.299 4.866 30 40 IJEB O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)n1nc(SCc3ccccc3Cl)nc1N2 1282818 YHTPJSZCNWCCCD-HXUWFJFHSA-N 438.940 4.951 30 40 IJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)ccc1OC 3146444 NRDABOCYWWTPDD-JOCHJYFZSA-N 427.541 4.651 30 40 IJEB CCOC(=O)/C(=C/c1cn(-c2ccccc2)nc1-c1ccc(Br)cc1)C(C)=O 3169918 AJXWRJDDXBWXFI-DEDYPNTBSA-N 439.309 4.837 30 40 IJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc([N+](=O)[O-])cc2)sc1C 9071230 OVMQLEUSGHEIMQ-MRXNPFEDSA-N 441.490 4.513 30 40 IJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@@H]3c2ccccc2)cc1 16776770 PKHRSYNWWUAXLK-FOIQADDNSA-N 440.425 4.721 30 40 IJEB CC1(C)C[C@H]2C[C@@](C)(CN2C2=C(NC(=O)c3cccs3)C(=O)c3ccccc3C2=O)C1 102137660 XLQLYWMKOAUQKJ-ODCWNRFASA-N 434.561 4.669 30 40 IJEB Cc1cc(N/N=C2\C(=O)N(C3CSC3)c3ccc(Cl)cc32)ccc1Br 223737960 BHGNWVUFFIXIPY-XLNRJJMWSA-N 436.762 4.689 30 40 IJEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(N(C)C)c(Br)c3)S2)cc1 408763412 OBUVSNCATZZFRE-PDGQHHTCSA-N 430.371 4.969 30 40 IJEB CCOc1ccc(Br)cc1/C=C1/SC(=O)N(Cc2ccccc2C#N)C1=O 409174911 VNZFCXNQYJKYPB-VCHYOVAHSA-N 443.322 4.956 30 40 IJEB Cc1cc(I)ccc1/N=C\c1ccc(OCC(=O)OC(C)C)cc1 409186296 ABVFFZWDNPWYMX-NHDPSOOVSA-N 437.277 4.681 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccc(C#N)cc2)o1 409277814 CDFXUHJVWFGSIR-UHFFFAOYSA-N 447.292 4.735 30 40 IJEB CCOc1ccc2ccccc2c1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409305397 MPHCZNOPCIOIDM-UHFFFAOYSA-N 436.309 4.902 30 40 IJEB C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)c1 8846241 QVPJNHWDVQYQKZ-DEOSSOPVSA-N 438.483 4.807 30 40 IJEB C=CCN(C(=O)CSc1nncn1-c1ccccc1)c1nc(-c2ccccc2)cs1 9127199 ZLIXETUVIFKCIP-UHFFFAOYSA-N 433.562 4.702 30 40 IJEB C[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(Cl)c2)C1 9158101 CGLTVCNOPUGVIL-MGPUTAFESA-N 440.956 4.558 30 40 IJEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)o1 9720884 GPFFCZNZWUUXQJ-YBFXNURJSA-N 439.424 4.894 30 40 IJEB C[C@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9788867 WMGQDPMIACCHQN-LBPRGKRZSA-N 441.557 4.932 30 40 IJEB CC1CCC(Nc2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(F)cc2)CC1 32828942 IRBADFLQFJMLAL-AEJJIKPWSA-N 438.528 4.798 30 40 IJEB CCN1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N\c1cccc(C(=O)O)c1 210586310 MKRFHHPIQBYTLD-JSDDMWTDSA-N 431.311 4.771 30 40 IJEB Cc1c(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc2n1Cc1ccc(F)cc1 408592531 YZNANVONRCDKRJ-VLMAXIRDSA-N 441.506 4.668 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(O)c(C(=O)O)c4)o3)S2)c(C)c1 408721460 QXWXGGQHMIEVPH-JAIQZWGSSA-N 434.473 4.859 30 40 IJEB CCCOc1c(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cccc1OC 409052846 IRMGBSRTQANAKG-OOOVJVDHSA-N 440.521 4.806 30 40 IJEB CCOc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409281904 NMIHMLXOGNOMAV-UHFFFAOYSA-N 428.330 4.737 30 40 IJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC 2055352 IEIIENNKZYCMKA-OAQYLSRUSA-N 427.541 4.651 30 40 IJEB C=CCn1c(SCC(=O)NCc2ccccc2Cl)nnc1-c1ccc(Cl)cc1 2625578 FHLARDPSYNCYLM-UHFFFAOYSA-N 433.364 4.846 30 40 IJEB CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccc(OC)cc1)C2=O)c1ccccc1 8917695 YFUMDNDXHJZYNE-GJFKPFFXSA-N 430.456 4.995 30 40 IJEB biogenic C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)c1ccc2ccccc2c1 13607921 BMJBUPFVUCXWOF-UHFFFAOYSA-N 429.476 4.735 30 40 IJEB O=c1[nH]c2ccccc2c2c1[C@H](c1ccc(F)cc1)N/C(=N\c1nc3ccccc3o1)N2 17094384 FYXUBRBYJOONCS-FQEVSTJZSA-N 425.423 4.601 30 40 IJEB CCCNC(=O)CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1cccs1 21722600 TZHQBSXTFPRWKK-XMMPIXPASA-N 437.565 4.561 30 40 IJEB CCCCCCCCCCCCCC(=O)NCCc1ccc(OS(N)(=O)=O)cc1 36332320 MBODHUVGZPZRBW-UHFFFAOYSA-N 426.623 4.629 30 40 IJEB Cc1ccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccsc3c2=O)cc1C 57428581 BGXKWEHXLGZWFS-UHFFFAOYSA-N 446.557 4.667 30 40 IJEB CCOC(=O)c1ccc(/N=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)cc1 59301855 CAVXMBQVERZEHC-CVKSISIWSA-N 433.460 4.900 30 40 IJEB O=C1C(=O)N(c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(O)/C=C/c1ccccc1 102866780 DXRNOFPZWAOQQM-BCXXCYPGSA-N 426.428 4.777 30 40 IJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3cccc4ccccc34)cc1)[C@H]1C=C[C@H]2C12CC2 408723552 ZNDCUPHDOWVOGI-QQEQDKDGSA-N 448.522 4.950 30 40 IJEB C/N=C1/S/C(=C/c2c(OCc3cccc([N+](=O)[O-])c3)ccc3ccccc23)C(=O)N1C 408929030 GNJHDDVBBKSAEQ-XDDJCLIKSA-N 433.489 4.859 30 40 IJEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1ccc(O)c(Br)c1 409295924 GLNGHITXQYCIFV-UHFFFAOYSA-N 426.314 4.795 30 40 IJEB Cc1ccc(/C=C2/N=C(c3cc(I)ccc3Cl)SC2=O)o1 1058936 QBOACJKCBDMOEX-NTUHNPAUSA-N 429.666 4.907 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1-c1ccco1 2393421 YEXONDYUVZPKFJ-UHFFFAOYSA-N 433.331 4.526 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc2[nH]c(C)c(C)c2c1 2911387 VPYSNDGJWXAHLF-UHFFFAOYSA-N 447.564 4.969 30 40 IJEB COc1cc(/C=N/NC(=S)Nc2ccccc2C(F)(F)F)cc(Br)c1O 3242653 ZZWYGJMHXBOQNV-ODCIPOBUSA-N 448.264 4.503 30 40 IJEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccccc2C)c(C)c1 12622076 RXBGGWUJGBXGST-OEAKJJBVSA-N 438.509 4.767 30 40 IJEB COCc1cc(C)nc(N/N=C\c2cn(Cc3ccccc3C#N)c3ccccc23)c1C#N 15018868 LTPLBAJGBRJQSW-NUJZUDFISA-N 434.503 4.729 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)cc2)SC1=S 60510409 KGFDEAVNTOAFIX-PDGQHHTCSA-N 444.965 4.745 30 40 IJEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OCC)c2)C1=O 2127986 VBGKMONDAFZWEV-DEDYPNTBSA-N 439.489 4.585 30 40 IJEB N#Cc1c(NC(NC(=O)c2ccco2)(C(F)(F)F)C(F)(F)F)sc2c1CCCC2 4208929 BRBNPKMMJYUUNN-UHFFFAOYSA-N 437.365 4.754 30 40 IJEB CCc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(OC)cc4)ccc3C2=O)cc1 9053954 OJIKYZMPJHSAPH-UCQKPKSFSA-N 436.485 4.642 30 40 IJEB Nc1cc(Cl)c(N/N=C(/Cn2nnc(-c3ccccc3)n2)c2ccccc2)c(Cl)c1 9404632 WLCQEYVVIHITOJ-PLRJNAJWSA-N 438.322 4.746 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2F)cc1 9472446 ZCSDGEAQFPRBCW-QFIPXVFZSA-N 433.435 4.762 30 40 IJEB N#C[C@@H](c1nc2ccccc2s1)[C@@H](c1ccc(-c2ccccc2)o1)N1NC(=O)CC1=N 11612380 NLJPWWYBZDMHAT-QRQCRPRQSA-N 427.489 4.619 30 40 IJEB COc1cccc(/N=C2\Sc3nc4cc5c(cc4cc3CN2C[C@H]2CCCO2)OCO5)c1 35315383 MHAVYPIRFFCSFP-KRXRYSOXSA-N 449.532 4.747 30 40 IJEB CC(=O)N[C@H](CC(=O)N1CCCS/C1=N\c1ccc(C)c(Cl)c1)c1cccs1 40032301 XPCOVKSCAMTTLJ-HLGQQVFSSA-N 436.002 4.930 30 40 IJEB CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@H]1c1ccc(Cl)cc1 66091536 LEWMHVKDXVROGX-OAQYLSRUSA-N 443.927 4.744 30 40 IJEB N#C[C@](F)(Br)C(F)(F)[C@@](F)(Br)[C@@](F)(Cl)C(F)(F)F 100957997 UYAKDDDHGRMLKH-JJYYJPOSSA-N 433.318 4.734 30 40 IJEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)Cc1ccccc1 223134622 PYZDQUMBFOALIL-VWLOTQADSA-N 446.978 4.825 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2cccc3ccccc23)cc1 408723064 MHELRVAYNQWMNR-WOWRFPGYSA-N 436.511 4.950 30 40 IJEB COc1ccc(NC(=S)N2CCCN(c3nc4cc(C)cc(C)c4cc3C#N)CC2)cc1 1356407 OIZIYRLIALCZAZ-UHFFFAOYSA-N 445.592 4.641 30 40 IJEB N#Cc1nc(-c2ccc(Cl)cc2Cl)oc1N1CCN(C(=O)c2cccs2)CC1 8844476 RSWOWDGZKQNLNN-UHFFFAOYSA-N 433.320 4.544 30 40 IJEB O=C(/C=C/c1ccco1)C[C@@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 8923601 FVETYHHLGBKZLZ-YVSHKSEASA-N 442.298 4.993 30 40 IJEB Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)NC1(C#N)CCCCC1 10213033 OLFZSNNVTYNGDV-UHFFFAOYSA-N 427.504 4.710 30 40 IJEB COc1cccc(/C=C2\Oc3c(CN4CCCC4)c(O)c(CN4CCCC4)c(C)c3C2=O)c1 11865254 SSFBNZQGXCAXBU-HAHDFKILSA-N 448.563 4.517 30 40 IJEB COc1ccc(CN2C(=O)c3ccccc3[C@@H](/C=N/OCc3ccc(Cl)cc3)C2=O)cc1 12952054 UJLXCCYALPRPQB-VXYCCBPDSA-N 448.906 4.817 30 40 IJEB N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(Cc3cccs3)CC2)cc1 14170876 RJNKFDGNBCGSCC-UHFFFAOYSA-N 433.602 4.870 30 40 IJEB COc1ccc(-c2noc(CCCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)n2)cc1 19816434 XLLNDVBSZBVZLD-AWEZNQCLSA-N 436.537 4.765 30 40 IJEB C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@@H]1c1ccccc1C 100951283 IGAKEDFZLPSFBI-GOSISDBHSA-N 425.554 4.531 30 40 IJEB C=CCOc1c(Br)cc(/C=C2/SC(=O)N(C(C)C)C2=O)cc1OCC 409021709 ULPNPKXWNOQJBC-XNTDXEJSSA-N 426.332 4.857 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 2660795 RVSXYEHKGAZOBN-UHFFFAOYSA-N 427.892 4.675 30 40 IJEB O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C\c1ccc(C(=O)O)cc1 8821129 VQUNGKGPYYUJKD-AUWJEWJLSA-N 426.803 4.949 30 40 IJEB COc1cc(/C=N/O[C@H](C)C(=O)Nc2cc(C)on2)ccc1OCc1ccc(Cl)cc1 15397537 ODBCNOANIQGJAU-ZIFAQYRBSA-N 443.887 4.602 30 40 IJEB C=CCOc1c(Cl)cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1OC 16195410 NGYDSYWPACEQEW-UHFFFAOYSA-N 426.300 4.677 30 40 IJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccccc1Cl 16406550 ORGYJQILBAERAY-UHFFFAOYSA-N 447.874 4.829 30 40 IJEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCc2ccccc2)cc1 32828659 VHIZISGDGSNKIU-JOCHJYFZSA-N 428.517 4.589 30 40 IJEB C=CCOc1ccc(/C=C/C(=O)N[C@H](CCSC)c2nc3ccccc3[nH]2)cc1OC 36333366 UQAOFEMIVLRQJH-ZAHGZRRWSA-N 437.565 4.760 30 40 IJEB N#Cc1ccc(OCCCOc2ccc(C#N)cc2Br)c(Br)c1 38644747 LAHOXIOBTZVRCT-UHFFFAOYSA-N 436.103 4.803 30 40 IJEB in-vitro Cc1c(C#N)c(NC(=O)CN(C)[C@H](C)c2nc3ccccc3s2)n(Cc2ccco2)c1C 57270805 YDXRNMDWAKIWQB-QGZVFWFLSA-N 447.564 4.859 30 40 IJEB CCOc1cc(/C=C2/S/C(=N/c3ccc(C(=O)OC)cc3)N(CC)C2=O)ccc1OC 96609969 WQZHSECHRWWCDY-TWGQILOBSA-N 440.521 4.504 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1cccc2ccccc12 102515159 RHVYBLOTRIPGQI-MOBKVPTQSA-N 435.907 4.951 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1-c1ccccc1O 408599978 QCDOVXQXBPIUKY-UHFFFAOYSA-N 435.336 4.874 30 40 IJEB CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1CC(Cc1ccnc(Nc3nc(C#N)cs3)c1)C2 585264680 SLRMVDRMIXJOIH-ROUUACIJSA-N 425.558 4.874 30 40 IJEB Cc1ccc(/C=C2\SC(=S)N(CCC(=O)N(CCC#N)c3ccccc3)C2=O)cc1 2217212 SBJBRJWYTJMKPY-SILNSSARSA-N 435.574 4.533 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCCCC1)[C@H]2c1ccco1 9483342 HBLUIAHWBRTVDQ-VWLOTQADSA-N 433.552 4.909 30 40 IJEB N#Cc1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@@H](c2ccco2)N3)sc2c1CCC2 12848659 HYVVHPMYCAVJQI-LRDDRELGSA-N 447.442 4.811 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2F)cc1 102536359 LHZKGAQBJXYDDG-JBCNATCCSA-N 436.439 4.537 30 40 IJEB Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(F)cc2)cc1 102931226 MDJWOBLRNRCBCW-JBCNATCCSA-N 432.407 4.669 30 40 IJEB CN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(Cl)c1Cl 104134037 QKFDQSGLVSSVKL-ZDUSSCGKSA-N 426.259 4.726 30 40 IJEB CCCC[C@@H](CC)CS(=O)(=O)OCCCCOS(=O)(=O)C[C@H](CC)CCCC 104334379 DANLVDJYRWCZST-WOJBJXKFSA-N 442.684 4.892 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1cc2cccc(OC)c2o1 108899581 SETMAPBGFFSSQX-UHFFFAOYSA-N 438.484 4.756 30 40 IJEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)cc3Cl)o1)[C@H]1C=C[C@H]2C12CC2 408725172 JQYSGINJDZVUJZ-WJRMTBNOSA-N 427.287 4.785 30 40 IJEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)C1=O 409135170 VKYDFLGOIOYVNZ-LICLKQGHSA-N 433.291 4.660 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1 409407983 WJPDOJVERACZSG-SNHGZMDHSA-N 441.314 4.713 30 40 IJEB C#CC(=O)N(c1cccc(C(F)(F)F)c1)[C@H](C(=O)NC1CCCCC1)c1cccs1 1376663 MUZPYLFWCDLDRS-FQEVSTJZSA-N 434.483 4.923 30 40 IJEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 1413246 CNBGRAYPEWJPSP-IEBWSBKVSA-N 432.303 4.751 30 40 IJEB COc1ccc(OCc2ccc(-c3nc(C#N)c(NCc4ccc5c(c4)OCO5)o3)o2)cc1 8844535 NSRTYRUIHJPNTD-UHFFFAOYSA-N 445.431 4.735 30 40 IJEB O=C1/C(=C/c2cccc(Br)c2)Oc2c1ccc1c2CN(Cc2ccncc2)CO1 8993097 OONJKHBSUSWLEK-NHDPSOOVSA-N 449.304 4.812 30 40 IJEB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4F)o3)c2C#N)C1 9877278 KHRDEDPWAJTCDC-LLVKDONJSA-N 428.514 4.664 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(CC)cc2)cc1 16733168 TXDBXLSCPZOHFY-LADGPHEKSA-N 447.531 4.571 30 40 IJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cc4ccccc4o3)[C@@H]2c2ccc(F)cc2)s1 16741839 KAMHHXGZRMSDIQ-SFHVURJKSA-N 435.436 4.515 30 40 IJEB Cc1ccc(/N=C2\SCCCN2C(=O)c2cccc(N3C(=O)CCC3=O)c2)cc1Cl 23079047 NIQMJTVTMJBGOE-GYHWCHFESA-N 441.940 4.569 30 40 IJEB C[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 32526292 PGFAKYRFEUCOQY-FQEVSTJZSA-N 436.515 4.837 30 40 IJEB N#CC1(NC(=O)CN2CCC[C@H]2c2nc(-c3ccccc3C(F)(F)F)c[nH]2)CCCCC1 72308669 KEZSWQGOBSKYFI-IBGZPJMESA-N 445.489 4.575 30 40 IJEB N#Cc1ccccc1COc1cccc(C(=O)N2CCC[C@H]2C[C@@H](O)c2cccs2)c1 89814022 NELJGZPOFNLHOD-JTHBVZDNSA-N 432.545 4.927 30 40 IJEB COc1ccccc1NC1=C/C(=N/S(=O)(=O)c2ccc(C)cc2C)c2ccccc2C1=O 100822419 OHCXDKARKANYSZ-MEFGMAGPSA-N 446.528 4.682 30 40 IJEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)OC)ccc3Cl)c2C)SC1=S 408811328 KYGVNCVUMCBMEK-WQRHYEAKSA-N 446.981 4.921 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)NC(C)C)nc2scc(-c3ccc(C)cc3)c2c1=O 9415077 NLWJZRKOFRCUCJ-HNNXBMFYSA-N 427.595 4.625 30 40 IJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(Br)s1)c1c(O)n[nH]c1N2 12349374 NAKMJODDCGYMEX-AYVTZFPOSA-N 448.367 4.959 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)c2ccc(OCC)cc2)nc2ccc(Cl)cc2c1=O 13134065 SRPQWTPKSAEYHY-AWEZNQCLSA-N 428.941 4.998 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N2CCCc3ccccc32)nc2cc(Cl)ccc2c1=O 13134671 YDKVAKMORIRKFM-OAHLLOKOSA-N 439.968 4.696 30 40 IJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)c(Cl)c2)[C@@H]1c1ccc(OC)cc1 16741371 NYXLMVUGVZNTJK-FQEVSTJZSA-N 427.884 4.512 30 40 IJEB COc1ccc(/C=C/C(=O)c2cnn(C)c2C)cc1CSc1nc(C)cc(C(F)F)n1 19640734 SNKMTJXXHAVTQB-FNORWQNLSA-N 444.507 4.962 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(Cl)c5)CC4)[C@H]3C[C@H]12 61992831 YNCPTBSBAATVIL-FYEJASGKSA-N 429.004 4.776 30 40 IJEB biogenic C=CCN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(NC(C)=O)cc1 224897395 JOKLHXURYIYXHW-UHFFFAOYSA-N 432.851 4.699 30 40 IJEB Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OC(=O)c3cccc4ccccc34)c2)cc1 408884987 ZNZWYJXMMXNJQC-YZSQISJMSA-N 444.512 4.680 30 40 IJEB CC/N=C1/S/C(=C/c2cc(C)n(-c3cccc(C(=O)OC)c3C)c2C)C(=O)N1CC 408928669 DBXXZYRSMQFBOY-QVAAVVQOSA-N 425.554 4.501 30 40 IJEB C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)C1=O 409099542 OGPZFSKUHSDJGT-LDADJPATSA-N 428.897 4.580 30 40 IJEB CCOc1cc([N+](=O)[O-])cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)c1O 409246019 COZMIYORNUNPQP-LZYBPNLTSA-N 433.873 4.553 30 40 IJEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2)N(Cc2ccc(OC)cc2)C1=O 8687178 NPXLUVWKJDVGOG-DZRHBTRISA-N 425.554 4.728 30 40 IJEB O=C(O)c1cc(N/N=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)ccc1Cl 9234336 FNZSJPKWLHLITI-FSJBWODESA-N 425.828 4.971 30 40 IJEB Cc1c(C)n(Cc2ccco2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 13627009 PTPVGPGPZRITEJ-KIBLKLHPSA-N 434.887 4.541 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(C(F)(F)F)Nc3ncnn32)cc1 36611834 BEBLYFRFPYHQBG-MRXNPFEDSA-N 434.805 4.654 30 40 IJEB COc1cc(/C=C2\S/C(=N/Cc3cc(C)cc(C)c3)NC2=O)cc(Br)c1O 83313391 RDZAIBVULFAYCW-MFOYZWKCSA-N 447.354 4.540 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(OC(C)C)cc3)[C@@H]2c2ccc(F)cc2)no1 102368841 WXRBVCMDSGCNNP-MRJHHRETSA-N 436.439 4.536 30 40 IJEB CCN(CC)c1nc2nc(C)[nH]c3c2c(c1C#N)c(C#N)c(=S)n3-c1ccc(OC)cc1 102922765 BGOCDASMJOANQG-UHFFFAOYSA-N 443.536 4.538 30 40 IJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c(C)n1-c1cccc2ccccc12 408590496 PDBFNDBLLOTXOW-SIZYKOGFSA-N 435.527 4.634 30 40 IJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc(F)c1 408702828 TYVIBMQLJDEUMU-FQEVSTJZSA-N 431.891 4.873 30 40 IJEB CCO/C(=N/C(=N/S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1)c1ccccc1 6496841 PYBBFRGFAHPUOK-AORRCUJUSA-N 426.925 4.959 30 40 IJEB Cc1ccccc1/C=N/n1c2nc3ccccc3nc2c2c(=O)n(-c3ccccc3)c(C)nc21 9158399 WQRNAXPTABXMRN-LQKURTRISA-N 444.498 4.783 30 40 IJEB CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2)cc1 9464755 SVEURTJVVKHJOC-QFIPXVFZSA-N 442.427 4.580 30 40 IJEB CC(C)c1ccccc1/N=C1\SCCCN1C(=O)c1ccc(N2C(=O)CCC2=O)cc1 12848727 OJBRUFUNRBOHRY-IZHYLOQSSA-N 435.549 4.730 30 40 IJEB Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21 12870744 FLCVPFHJPVPDPQ-CYHDGQBASA-N 448.607 4.970 30 40 IJEB biogenic COc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@H]3c2ccccc2)c1 44859291 YYHPCNLRJGGAKJ-HSZRJFAPSA-N 442.519 4.802 30 40 IJEB COc1cc(CN2CCC[S@@](=O)c3ccccc32)ccc1OCc1cccc(C#N)c1 78970286 WAINZFLBSUXSMO-HKBQPEDESA-N 432.545 4.664 30 40 IJEB COc1ccccc1NC(=O)C[C@@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O 100295357 KAEHYEGDAYMTGL-PWKIUMOWSA-N 431.517 4.860 30 40 IJEB CCCCCCCC(=O)N[C@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl 102620131 HEBHCACIRPIMAZ-OAHLLOKOSA-N 440.824 4.852 30 40 IJEB O=C1C(=O)N(c2cccc(Cl)c2)[C@@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1 102801952 DOCOBSOWSRBCBT-NHFXJNLRSA-N 434.835 4.875 30 40 IJEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccccc1)C(=O)COc1ccccc1Cl 223315766 XIYYBRYPVIMBKH-RUZDIDTESA-N 448.950 4.791 30 40 IJEB C=CCOc1ccc(NC(=O)C2(C)COC(c3c(F)c(F)c(F)c(F)c3F)OC2)cc1 225917557 ITFZZXWVWBFGED-UHFFFAOYSA-N 443.368 4.637 30 40 IJEB CON=C(C(=O)O)c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)n1 254646213 PKPGSMOHYWOGJR-UHFFFAOYSA-N 443.528 4.982 30 40 IJEB C#CCOc1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1Br 408903242 WFLUWCYOZSULBQ-SFQUDFHCSA-N 430.348 4.867 30 40 IJEB C=CCc1cc(/C=C2/SC(=S)N(n3c(C)ccc3C)C2=O)cc(OCC)c1OC 409197668 LRPXUOBKFHYXOJ-CPNJWEJPSA-N 428.579 4.778 30 40 IJEB CCOc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)ccc1OC(C)C 409288140 DEETZPXFBVCPKM-UHFFFAOYSA-N 444.329 4.536 30 40 IJEB Cc1ccc(S(=O)(=O)/N=C(/Nc2ccc(O)c(Br)c2)c2ccccc2)cc1 6133260 VQMQSNNQCSTJFK-UHFFFAOYSA-N 445.338 4.711 30 40 IJEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 8845992 LUZSHCXPRRXKKE-HSZRJFAPSA-N 442.446 4.950 30 40 IJEB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)NC1(C#N)CCCCC1 8862119 UZBLSUXAQPSNHS-HNNXBMFYSA-N 434.569 4.585 30 40 IJEB COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1Br 13482317 COGCFMUGYKGCBL-FOPRYUNUSA-N 441.325 4.680 30 40 IJEB COc1cccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OC 19535743 GPJHHQHGICKCPD-JOCHJYFZSA-N 439.552 4.794 30 40 IJEB CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)ccc1OCc1ccccc1F 30902176 YTFFQDNRBQCTBB-MUXKCCDJSA-N 448.498 4.971 30 40 IJEB CCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccccc2C)C1=O 33627908 YWKPFGGYDKUEGK-UQTBGETHSA-N 425.554 4.646 30 40 IJEB C=C(C)COc1ccc([C@@H]2CC(O)=Nc3c2c(C)nn3-c2ccc(Cl)nn2)cc1OC 36360477 APFIOYXFATVRGV-HNNXBMFYSA-N 439.903 4.711 30 40 IJEB C=CCN1N=C(SCC(=O)N(c2ccccc2)C(C)C)N=C(Oc2ccccc2)[C@H]1C 57401876 JQMCBWKSOZTCID-LJQANCHMSA-N 436.581 4.800 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccs2)C2=C(C[C@H](c3ccco3)CC2=O)N1 100648422 HZUAYVGPDYOJFN-NPMXOYFQSA-N 431.517 4.736 30 40 IJEB O=C1C(=O)N(c2cccc(Cl)c2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccccc1 102803068 LZBCTYNUIBKPOH-NHFXJNLRSA-N 434.835 4.875 30 40 IJEB O=C(/N=C1/N=C2C=CC(Br)=CN2Cc2ccccc21)c1ccccc1Cl 103436827 WPMABGYBVMRQRS-LYBHJNIJSA-N 426.701 4.947 30 40 IJEB O=C1C(=O)N(c2ccccc2)[C@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1 104099491 XQSPSXWFJGKCJV-YDJIHCHBSA-N 434.835 4.875 30 40 IJEB COc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)ccc1OCC#N 107626535 BTQUUOVDCWFYJQ-MFOYZWKCSA-N 434.304 4.796 30 40 IJEB C=CCN(C(=O)c1cc2c(s1)CCC2)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 8704943 STZKOQNIAXUMIQ-UHFFFAOYSA-N 444.603 4.597 30 40 IJEB CCOc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(C)cc4)ccc3C2=O)cc1 9420200 CHLKBPIAYBVQNN-UCQKPKSFSA-N 436.485 4.778 30 40 IJEB C(=N/Nc1nncc2ccccc12)\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 9580679 RRSFFJVEXBMFTD-LQKURTRISA-N 448.486 4.700 30 40 IJEB CC(=O)N1C(=O)/C(=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c2ccccc21 11565591 BWUDSRVDJYCMIF-LWTODMHQSA-N 439.496 4.759 30 40 IJEB CCOc1ccc(NC(=O)c2ccc(NC(=O)/C=C/C(=O)c3ccc(F)cc3)cc2)cc1 12565608 CEPDQFVRPNBMJB-FOCLMDBBSA-N 432.451 4.854 30 40 IJEB C#CCOc1cc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)ccc1OC 15107455 GLEURWWAEFTJBO-MRXNPFEDSA-N 433.485 4.608 30 40 IJEB COc1ccc(/C=C2/Oc3c(cc4c(c3C)OCN(Cc3ccco3)C4)C2=O)cc1OC 57160257 XZNFIFCUJCRGII-LSHDLFTRSA-N 433.460 4.574 30 40 IJEB N#Cc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 100006101 BPVJIQZJAUXMPR-FAJYDZGRSA-N 448.511 4.901 30 40 IJEB CCOC(=O)c1sc(NC(=O)/C=C/c2ccc(OCC)c(OCC)c2)c(C#N)c1C 936388 PQMLPMGZIAZOAL-PKNBQFBNSA-N 428.510 4.554 30 40 IJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(OC)c(Cl)c1 2210787 IUGLFANWFNGLER-UHFFFAOYSA-N 434.974 4.509 30 40 IJEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 6720043 GWCZNCGAJDSNDN-YLJYHZDGSA-N 425.550 4.803 30 40 IJEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1cc(Br)c(Br)o1 9296654 DJFFLFSFLLMJTR-YRNVUSSQSA-N 428.105 4.696 30 40 IJEB CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2)cc1 9463600 SVEURTJVVKHJOC-JOCHJYFZSA-N 442.427 4.580 30 40 IJEB N#Cc1c(N)nc(SCC(=O)Nc2ccc(Cl)cc2)c(C#N)c1-c1cccs1 19852245 QEACEHZTHJMXCV-UHFFFAOYSA-N 425.926 4.520 30 40 IJEB C=CCn1c(-c2ccc(OCC)cc2)cs/c1=N\c1c(C)n(C)n(-c2ccccc2)c1=O 100902285 QWCRCBPFUPAHLZ-QPLCGJKRSA-N 446.576 4.832 30 40 IJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102368697 LCUMJTPPJIWSNP-SBXHHDGASA-N 442.515 4.799 30 40 IJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2cc(C)on2)cc1 102732227 VIRXOYSPEWSWES-MRJHHRETSA-N 436.439 4.537 30 40 IJEB COc1ccc(N2C(=O)NC(=O)[C@@H](C=Nc3ccc(/N=N\c4ccccc4)cc3)C2=O)cc1 408534130 LKIYHQGHSQEFRR-SSRKWXPQSA-N 441.447 4.712 30 40 IJEB C=CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OC 408902754 RAQVLSMRDGBBQV-GZTJUZNOSA-N 427.298 4.829 30 40 IJEB N#Cc1ccccc1CN1C(=O)S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C1=O 409211426 NDOHSIDYVMQXRV-JAIQZWGSSA-N 430.441 4.753 30 40 IJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@H]2c1ccccc1Br 815905 COGCFMUGYKGCBL-LIUKBUMOSA-N 441.325 4.680 30 40 IJEB Cc1ccc(C(=O)/C=C/Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1 100793492 YZMCQWQRHAGZPT-CCEZHUSRSA-N 444.516 4.548 30 40 IJEB CCN1C(=O)/C(=C\c2ccc(OC(C)C)c(OC)c2)S/C1=N\c1ccc(C(=O)O)cc1 409060642 RTPCLOBVMKGJEC-PGBYLALNSA-N 440.521 4.805 30 40 IJEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC(C)CC2)cc1C 2425266 TVEXSLSEWKCQAU-JOCHJYFZSA-N 434.565 4.522 30 40 IJEB Cc1nn(Cc2ccccc2C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(C)c1[N+](=O)[O-] 2794331 QGFOIWTVYDINJW-CYBMUJFWSA-N 449.536 4.767 30 40 IJEB C=CCn1c(SCc2ncc(-c3ccccc3)o2)nnc1[C@H]1COc2ccccc2O1 9056805 IKCMDFZHDSJASA-HXUWFJFHSA-N 432.505 4.924 30 40 IJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1ccc(C(C)C)cc1 9271270 PZXHRQKXKSZXBQ-NXLSWJSLSA-N 434.580 4.964 30 40 IJEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nn32)cc1 16953470 HMVSBVAUVOQKQH-NRFANRHFSA-N 436.512 4.740 30 40 IJEB C=CCOC(=O)c1sc(N[C@H]2OC(=O)c3ccccc32)c(C(=O)OCCCC)c1C 44827166 IVBZUJBZJOUDIU-SFHVURJKSA-N 429.494 4.637 30 40 IJEB C=CCN(c1ccc(Br)cc1F)S(=O)(=O)c1ccc(OC)c(Cl)c1 224966197 QBDYXFSCBCTJFA-UHFFFAOYSA-N 434.714 4.632 30 40 IJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc3ccccc23)s1 9085926 TXWFDZHNVYVDCR-HXUWFJFHSA-N 445.475 4.922 30 40 IJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccccc3)ccc2O1 9463162 YNMQZOZBILCNFP-IQGLISFBSA-N 439.511 4.831 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2ccncc2)C1 19015828 FZDCXHJYODPSAN-AREMUKBSSA-N 445.588 4.577 30 40 IJEB CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19643508 ZHJYQTXRGPQHTK-CLOONOSVSA-N 445.515 4.729 30 40 IJEB N#C[C@H](c1nc2ccccc2nc1Sc1ccccc1)S(=O)(=O)c1ccc(F)cc1 32765219 PJHCKBABWZXCAI-HXUWFJFHSA-N 435.505 4.959 30 40 IJEB CC1(C)/C(=C/C=C2\C=C([N+](=O)[O-])C=C([N+](=O)[O-])C2=O)N(Cc2ccccc2)c2ccccc21 33368757 KOTWURAHAHPEPJ-INYCJDRUSA-N 443.459 4.699 30 40 IJEB CC1(C)C[C@]2(O)C[C@@](C)(CC3=C2C(=O)/C(=N/NC(=S)Nc2ccccc2)C(C)(C)C3)C1 103750325 LURVMUUMTGQCDG-QYFPGCQPSA-N 439.625 4.976 30 40 IJEB CC12c3ccccc3C(C=O)(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 408729135 XWTZTBKJJFLLAW-DQXSBBCTSA-N 443.502 4.764 30 40 IJEB C#CCN1C(=O)S/C(=C/c2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)C1=O 409041141 IOTRYNQFLIVNET-FYJGNVAPSA-N 431.473 4.576 30 40 IJEB N#Cc1ccccc1COc1ccccc1/C=C1\SC(NC(=O)c2ccccc2)=NC1=O 409136697 UJSGETVKKUDVKG-HMAPJEAMSA-N 439.496 4.538 30 40 IJEB COC(=O)c1ccc(/N=C/c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)c(C)c1 409392175 LRYZLXZAFOZKKU-LGJNPRDNSA-N 430.460 4.915 30 40 IJEB COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409401658 BQVQJGZYFXCSBU-UHFFFAOYSA-N 434.839 4.516 30 40 IJEB COc1cc(/C=N/Nc2nc3ccccc3s2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 6906816 MURKFWRZHBTQRB-YDZHTSKRSA-N 448.460 4.878 30 40 IJEB CCc1c(C#N)c(SCCC(=O)Nc2ccc(OC)cc2)nc2c1C(=O)CC(C)(C)C2 8441858 AKYIWKBHPLYBCE-UHFFFAOYSA-N 437.565 4.800 30 40 IJEB O=C1N/C(=N/c2ccc(Cl)cc2C(F)(F)F)S/C1=C\c1ccc2c(c1)OCO2 8821212 GTGBQMUMFYXLJT-UUASQNMZSA-N 426.803 4.979 30 40 IJEB Cc1cc(C)n(-c2ccc(S[C@@H](C)C(=O)/C=C3/N(C)c4ccccc4C3(C)C)nn2)n1 22284261 SDVBOZYYEAJCAD-JPOGYNCRSA-N 433.581 4.640 30 40 IJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102539669 RSYLTSMMKYXRIT-LFVOPCPISA-N 434.448 4.963 30 40 IJEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1cccc(F)c1 408938055 KGUKNOIGFFAUMO-LZYBPNLTSA-N 434.261 4.882 30 40 IJEB CN(C)c1ccc(-n2cccc2/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1 409172725 HFPCOXIWWRQALR-HYARGMPZSA-N 428.517 4.651 30 40 IJEB CC[C@H](C)Sc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(C#N)cc1)C1=C(CC(C)(C)CC1=O)N2 937296 CMYRDBALZSJNJN-UGSOOPFHSA-N 434.565 4.733 30 40 IJEB C=CCOc1ccc([C@H]2Oc3nc(SCC=C)nnc3-c3ccccc3N2C(C)=O)cc1 2113636 OJGLRRIKFYVXFC-HSZRJFAPSA-N 446.532 4.826 30 40 IJEB N/C(=N/OC(=O)NC(Cl)=C(Cl)Cl)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 4277454 ZHZVXZUMWRUFRR-UHFFFAOYSA-N 444.546 4.914 30 40 IJEB CC(C)(C)c1csc(N2N=C(c3ccccc3)/C(=N\Nc3ccccc3[N+](=O)[O-])C2=O)n1 8398386 FUIJXOHIDRYRPV-NCELDCMTSA-N 448.508 4.568 30 40 IJEB O=C1C[C@H](S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1CCc1ccccc1 12376282 OKTJHGUPSBPKAP-QFIPXVFZSA-N 429.545 4.890 30 40 IJEB Cc1cc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ocnc2C#N)ccc1OC(C)C 26770285 UGPPVLAJLUMPOA-UVHMKAGCSA-N 426.480 4.941 30 40 IJEB COc1cc(OC)cc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccccc32)c1 32984152 CDJMJHORSWNPGK-UHFFFAOYSA-N 435.501 4.662 30 40 IJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Br)cc1)c1cccs1 85409822 LKGSROYWLBXUAD-AWEZNQCLSA-N 447.335 4.750 30 40 IJEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C)C2=O)cc(Br)c1O 101466588 NLQQNQDQZOBFMZ-JSDDMWTDSA-N 433.327 4.706 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(OCC)c(OCC)c1 408845716 RCOLJMDSXCIGTE-JOCHJYFZSA-N 433.504 4.616 30 40 IJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(OC)c(OC)c2)C1=O 408997028 LAEJSMYIQHSIGX-ATVHPVEESA-N 445.924 4.901 30 40 IJEB Cc1ccc2c(c1)C(=Nc1sc3c(c1C(=O)NCc1ccccc1)CCCC3)C(=O)N2 409116156 UFXFFZIKONYAQX-UHFFFAOYSA-N 429.545 4.938 30 40 IJEB C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(C(C)C)C(C)C)C2=O)cc1Cl 409202016 NQBULNDUHSUKRQ-WQRHYEAKSA-N 436.961 4.587 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)cc1C 1531255939 VKERUSFEJHCUEK-YDZHTSKRSA-N 428.330 4.701 30 40 IJEB C=CCn1c(SCC(=O)N(c2ccccc2)C(C)C)nc2sc3c(c2c1=O)CCC3 637363 PNXKWCZIOQYVQB-UHFFFAOYSA-N 439.606 4.666 30 40 IJEB COc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)cc1 1456944 UQNNQKRYIWEKHN-IQGLISFBSA-N 447.531 4.714 30 40 IJEB Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 8740789 XGAFVXPCIAKNQR-QHCPKHFHSA-N 428.488 4.960 30 40 IJEB C[C@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 8754616 ZBVBUHISFMUDAG-INIZCTEOSA-N 429.505 4.577 30 40 IJEB C/C(=N\Nc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])c1ccc(-n2ccnc2)cc1 9097182 CAXFFMMKGMVUFC-FOKLQQMPSA-N 434.334 4.544 30 40 IJEB CCOc1cc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)ccc1O 9237562 ITRCMMIAFPYWND-QFIPXVFZSA-N 448.548 4.697 30 40 IJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c(OC)c1OC 12349579 WLFDLQSEKDBNFQ-NRFANRHFSA-N 437.492 4.642 30 40 IJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccccc1F 14117810 IPRYEYCENPHQQD-UHFFFAOYSA-N 426.517 4.530 30 40 IJEB Cc1cc(N2CCN(CCOc3ccc(Cl)cc3)CC2)n2c(nc3ccccc32)c1C#N 20057641 RVVDXHDNUIUGTK-UHFFFAOYSA-N 445.954 4.522 30 40 IJEB COc1ccc(/C=N/N=C2\S[C@H](C)C(=O)N2Cc2cccc3ccccc23)c(OC)c1 51366785 OETNOTIVCRANGB-YGBOHAQESA-N 433.533 4.711 30 40 IJEB CN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N/c1cccc(C(F)(F)F)c1 100262314 CGZZUKHLBXAYPH-OCDBCJEZSA-N 441.862 4.949 30 40 IJEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 102170122 SXPMDMSMFWTWLD-SBXHHDGASA-N 442.515 4.738 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1Cl 102497561 PWWSPIRJHVYJMB-HOGKFDNTSA-N 448.906 4.756 30 40 IJEB C#CCOc1c(Br)cc([C@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc1OCC 408571140 NTMXQLKOBDJNKI-KRWDZBQOSA-N 443.297 4.750 30 40 IJEB COc1cc(/C=C2/S/C(=N\c3ccc(C)cc3)N(C(C)C)C2=O)c([N+](=O)[O-])cc1OC 408915773 ZYEOCZATAHOIFK-YIUZENNJSA-N 441.509 4.933 30 40 IJEB CCOc1ccc(C[C@@H]2S/C(=N/c3ccc(OC)cc3)N(CC)C2=O)c(OCC)c1 409144230 KBMQGFIBJCSWQC-ZGBROZEESA-N 428.554 4.687 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nc2sc(C)cc2c1=O 641589 LYAVFZGLFLSUQF-UHFFFAOYSA-N 440.377 4.990 30 40 IJEB Cc1cc2nnc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2c2ccccc12 650624 MXQPGBMXMOERAC-UHFFFAOYSA-N 433.562 4.734 30 40 IJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1 2066367 IIXJJKCWSWJSCF-NRFANRHFSA-N 426.513 4.932 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2sc3c(c2c1=O)CCCC3 3189171 HNEPMXSNQSENFR-UHFFFAOYSA-N 439.606 4.870 30 40 IJEB N#Cc1c(NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)sc2c1CCC2 3430060 YPBQRASPMOWGJH-UHFFFAOYSA-N 447.545 4.680 30 40 IJEB aggregator CCCOc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9065542 IZNOGWRZHFVWPT-XMMPIXPASA-N 442.515 4.957 30 40 IJEB COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2)C3=O)cc1 11868889 XGOFJASEJDUOLV-QRVIBDJDSA-N 432.428 4.548 30 40 IJEB biogenic Cc1ccc(S(=O)(=O)/N=C(/NC(=S)Nc2ccc(Cl)cc2)c2ccccc2)cc1 12637478 DXJSREGXCPMIJA-UHFFFAOYSA-N 443.981 4.771 30 40 IJEB Cc1cccc(-c2nnc(SCC(=O)Nc3sccc3C#N)n2Cc2ccco2)c1 13108686 ZAECWNRKRKUZOI-UHFFFAOYSA-N 435.534 4.559 30 40 IJEB CCc1ccc(-c2c(C#N)c(N)nc(Sc3ccc([N+](=O)[O-])cc3C=O)c2C#N)cc1 13574075 NVTZKZHKBLSIGC-UHFFFAOYSA-N 429.461 4.508 30 40 IJEB CCCCCCNC(=O)c1c(N)n(/N=C/c2ccc(C)cc2)c2nc3ccccc3nc12 13712964 PWUSSZFASOERSQ-LQKURTRISA-N 428.540 4.667 30 40 IJEB Cc1ccc(N(CCC#N)C(=O)[C@H](C)Sc2nnc(C3CC3)n2-c2ccccc2)cc1 23513324 REAMVCGVDGDUPZ-SFHVURJKSA-N 431.565 4.881 30 40 IJEB CC/N=C1\S/C(=C\c2cn(Cc3cccc(C(=O)O)c3)c3ccccc23)C(=O)N1CC 59104592 WFJNECPZYSYCNF-KPWFMKORSA-N 433.533 4.700 30 40 IJEB N#Cc1ccc(NC(=O)[C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1 68575386 UCBAEDRAWWUKQG-VIFPVBQESA-N 430.173 4.532 30 40 IJEB biogenic COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)c1 169939251 CFXQIPFYENYIEL-NRFANRHFSA-N 443.927 4.742 30 40 IJEB C=CCN(c1ccc(C(=O)N(C)Cc2cccc(C)c2)cc1)S(=O)(=O)c1ccccc1 224509399 YSVVGVFTXQGRAK-UHFFFAOYSA-N 434.561 4.649 30 40 IJEB N#Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 408728477 NEGYCLIHNPXGET-PHIRODEFSA-N 428.491 4.982 30 40 IJEB Cc1cc(C(=O)COC(=O)c2ccc(C#N)cc2)c(C)n1-c1ccc(Br)cc1 3287720 PYXSBZBWADPUDQ-UHFFFAOYSA-N 437.293 4.768 30 40 IJEB CCOC(=O)c1sc(N/N=C/c2ccc(OCc3ccccc3F)c(OC)c2)nc1C 4291128 ALBPIHNJOHKOOP-WYMPLXKRSA-N 443.500 4.801 30 40 IJEB CCCOc1cccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2c2cc(C)on2)c1 8895350 BWHPARWRGLQQDP-QFIPXVFZSA-N 448.475 4.563 30 40 IJEB O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cc(F)cc(F)c1)n1nc(C(F)(F)F)nc1N2 9347786 HHXHOBRBANHULC-CWTRNNRKSA-N 446.379 4.991 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 9461100 PUNGZIKFEABGMD-QFIPXVFZSA-N 448.475 4.562 30 40 IJEB O=C(/C=C1/S/C(=N/Cc2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccccc1 9892280 NBFICYHFIYDBMG-SFFUPWIKSA-N 427.529 4.841 30 40 IJEB CC1=NN(c2ncc(-c3cccc([N+](=O)[O-])c3)s2)C(=O)/C1=N\Nc1cc(C)ccc1C 13894070 CVOOOSSBGVPHEF-CLCOLTQESA-N 434.481 4.526 30 40 IJEB CC1=C(C(=O)N2CCCCC2)[C@@H](c2cc(Br)ccc2F)C2=C(CCCC2=O)N1 19645661 FBOMASOLOGTKGD-HXUWFJFHSA-N 447.348 4.569 30 40 IJEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@@H]2c2ccccc2)cc1 101502769 DRBZEHFNSPQADE-AYWGPLOBSA-N 426.472 4.580 30 40 IJEB Cc1cccc(NC(=O)/C(=N\Nc2ccc(Cl)cc2)C(=O)c2ccc([N+](=O)[O-])cc2)c1 102108079 YCBMKZXBTXUTHI-QOMWVZHYSA-N 436.855 4.846 30 40 IJEB CCCOc1ccc(Br)cc1/C=N\OCC(=O)Nc1ccc(Cl)cc1 107929855 ZBVBERIPCNFDCN-NHDPSOOVSA-N 425.710 4.881 30 40 IJEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3cccc(Cl)c3Cl)o1)[C@H]1C=C[C@H]2C12CC2 408728024 HMFRGIHUVWKGQZ-BSYBSYAMSA-N 427.287 4.785 30 40 IJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(Cl)c3)C2=O)c1 409340436 XCJJLZKIOZYAOB-WOJGMQOQSA-N 428.897 4.580 30 40 IJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 9428353 KUVBWNRMBJLWAF-IBGZPJMESA-N 438.823 4.620 30 40 IJEB N#Cc1c(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)sc2c1CCC2 12848668 HYVVHPMYCAVJQI-WBMJQRKESA-N 447.442 4.811 30 40 IJEB CCOc1cc(/C=N\O)cc(I)c1OCc1ccccc1Cl 16688704 CJBADFXOVRIVCJ-OCKHKDLRSA-N 431.657 4.730 30 40 IJEB CCCCc1nc(N2CCN(C(=O)c3ccccc3)CC2)c(C#N)c2c1CSC(C)(C)C2 20840777 FTXCQQTYLLAXRG-UHFFFAOYSA-N 448.636 4.826 30 40 IJEB C#CCOc1c(OC)cc(Br)cc1-c1c(C#N)c(N)nc(C)c1-c1ccccc1 408819405 QQUFYTLWXCEUSI-UHFFFAOYSA-N 448.320 4.961 30 40 IJEB CCc1nnc(S)n1/N=C/c1cn(Cc2ccc(Br)cc2)c2ccccc12 408861263 BCNVUYOUGKURHA-SSDVNMTOSA-N 440.370 4.777 30 40 IJEB CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(Cl)c(C(=O)O)c3)c2C)C(=O)N1CC 408936071 FFODPAGILFEQPL-MBCVIIHWSA-N 431.945 4.758 30 40 IJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)c(Cl)c1 409281099 LUXXYYKETDBLMY-UHFFFAOYSA-N 434.721 4.790 30 40 IJEB O=C(C1CCc2ccccc2CC1)N1C[C@@H]2[C@@H](C1)C(F)(F)C(F)(F)C(F)(F)C2(F)F 1538727322 SRHXRZODSUATIS-HUUCEWRRSA-N 441.362 4.811 30 40 IJEB COc1ccccc1/N=C1\Sc2nc3cc4c(cc3cc2CN1C[C@H]1CCCO1)OCO4 1358835 RHIQQMFTEZXEHX-HIDBMEOHSA-N 449.532 4.747 30 40 IJEB Fc1ccc(-c2ccc(/C=N/Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)o2)cc1 8861151 SLBQNYJBJMDZNF-YZSQISJMSA-N 449.534 4.697 30 40 IJEB C=CCn1c(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1ccc(OC)cc1 12695972 IDHATULPHONGIT-JOCHJYFZSA-N 448.592 4.986 30 40 IJEB C=CCN(C(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)c1nc2c(s1)CCCC2 13149823 DCIMXXCRJGXGLE-UHFFFAOYSA-N 425.598 4.659 30 40 IJEB CC/N=C1/S/C(=C/c2cc(OCC)c(O)c(Cl)c2Br)C(=O)N1CC 13881442 NCXDPZQEQOSEOE-BNGMRHCJSA-N 433.755 4.519 30 40 IJEB C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@@H]2CC=CCC2)C1 19015725 MOFLOQUNBXYFSZ-YWEHKCAJSA-N 443.591 4.558 30 40 IJEB C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2-c2cc(C)ccn2)c1C 35535762 HNMIDZNIJYFFAH-UHFFFAOYSA-N 444.560 4.668 30 40 IJEB C=CCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 101313337 DEFYLDWVPGMQLV-NXLSWJSLSA-N 440.499 4.577 30 40 IJEB C=CCN(c1ccc(C(=O)N[C@H](C)c2ccc(F)cc2)cc1)S(=O)(=O)c1ccccc1 260561394 CYINXCDHFHPDCX-GOSISDBHSA-N 438.524 4.698 30 40 IJEB CN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(N2CCCCC2)cc1 408962674 JDIDPZKTYGIOBU-HNNYNVTISA-N 438.509 4.525 30 40 IJEB COc1cc(Br)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c1OC 408963430 BOXWADFHSINWNI-CXUHLZMHSA-N 433.327 4.666 30 40 IJEB C#CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1Cl 409051339 CFXFFJMINNCEAA-UYRXBGFRSA-N 431.872 4.606 30 40 IJEB COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3n2)c1 883780 RDBWQMFCOWBNST-UHFFFAOYSA-N 437.381 4.548 30 40 IJEB CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@H]1c1cccc(OC)c1 1079978 VUWPUHKEZLWXHU-PZJWPPBQSA-N 433.426 4.946 30 40 IJEB COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)cc1 2156101 GXNNRPFYHCTMKP-DYAARSSKSA-N 426.424 4.708 30 40 IJEB biogenic Cc1nn(-c2ccccc2)c2nc(Cl)c(/C=N/c3ccc(N4CCOCC4)cc3)cc12 3194027 FMQUMKXLWVFECU-WGOQTCKBSA-N 431.927 4.970 30 40 IJEB COc1ccc(Br)cc1/C=N/N=C1\S[C@@H](C)C(=O)N1Cc1ccccc1C 13564377 IBLXEBSDQBINCG-CAKYJCCBSA-N 446.370 4.620 30 40 IJEB COc1cc(/C=N/c2sc3c(c2C#N)CCCC3)cc(I)c1O 20228182 JRLPESSNELURAN-AWQFTUOYSA-N 438.290 4.568 30 40 IJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)N(c1ccccc1)C(C)C 32604303 VPYUSAASIGNHAO-UHFFFAOYSA-N 436.581 4.597 30 40 IJEB CCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(OC)cc3)ccc2C#N)c1 33011176 ZSVPUZKLOWNSKL-UHFFFAOYSA-N 447.516 4.536 30 40 IJEB C[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2cccc(Cl)c2)C1 102750407 CGLTVCNOPUGVIL-YWZLYKJASA-N 440.956 4.558 30 40 IJEB N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1cccc2ncccc12 215676572 FDMMBFICDMNJSR-UHFFFAOYSA-N 440.484 4.628 30 40 IJEB C=CCNC(=O)c1ccccc1NC(=O)/C(=C/c1cccc([N+](=O)[O-])c1)c1ccccc1 409115834 HQNOKCQYTSLAEW-OQKWZONESA-N 427.460 4.690 30 40 IJEB COc1ccc([C@@H]2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2Cc2ccccc2)cc1 626153 UZSAVLNAQGCPCF-RUZDIDTESA-N 427.500 4.793 30 40 IJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3)ccc2O1 9354144 JFPFHUUEADDQED-OSPHWJPCSA-N 425.484 4.789 30 40 IJEB CCOc1ccc(CN(C)CCC(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC 13134916 LKVYWCUCDKLUHT-UHFFFAOYSA-N 441.597 4.757 30 40 IJEB CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1c(C)c(C#N)c2nc3ccccc3n2c1O 16249440 LTNQHUHSVIYYNZ-WOJGMQOQSA-N 441.878 4.833 30 40 IJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 20189121 AOECPJWGWUEWSG-NRFANRHFSA-N 426.944 4.650 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(CC)cc2)cc1 102519977 ZAIQTVAWLOBDIU-HOGKFDNTSA-N 432.476 4.570 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccc2)cc1OC 104136394 BTXXEIQRRMUCAU-HOGKFDNTSA-N 449.890 4.984 30 40 IJEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(OCC#N)c(Br)c3)S2)cc1 408767355 ZUKFTIWBYPZVFY-PDGQHHTCSA-N 442.338 4.805 30 40 IJEB 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(-c2cc(Cl)ccc2Cl)o1 1529320704 PKJMXLNVWDCRHV-NXJLWYSUSA-N 427.287 4.640 30 40 IJEB O=C1N[C@@H](c2ccccc2)C(C(=O)c2ccccc2)=C1Nc1ccc(Br)cc1 1102280 WLFPPPVFACLARH-FQEVSTJZSA-N 433.305 4.869 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1 1436425 SQYMXGAJBVRCGG-QHCPKHFHSA-N 429.472 4.795 30 40 IJEB Cc1ccc(-n2c(Cc3cccs3)nnc2SCC(=O)Nc2ccccc2C#N)cc1 2645182 CJAKMSUHAKJCKI-UHFFFAOYSA-N 445.573 4.831 30 40 IJEB C=CCN1C(=O)/C(=C\c2ccc(OCCOc3ccccc3)c(OC)c2)SC1=S 8872297 ONHUGKHSWPHXRR-HMMYKYKNSA-N 427.547 4.540 30 40 IJEB COc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1 9373816 QSGAXGVGIZOIFV-OBGMXFBLSA-N 441.483 4.886 30 40 IJEB N#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)c1 9508321 UUKNGASNMGNRIG-UHFFFAOYSA-N 429.480 4.676 30 40 IJEB CC/C(=N\Nc1ccc(S(=O)(=O)N(CC)CC)cn1)c1ccc(Cl)c(Cl)c1 9783435 SBLGJSBMSGTNRF-OQKWZONESA-N 429.373 4.645 30 40 IJEB CN(Cc1ccc(-c2ccc(Br)cc2)o1)C(=O)COc1ccccc1C#N 12887984 JIWXHWWDKZDXRS-UHFFFAOYSA-N 425.282 4.618 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(F)cc3)cnn1[C@H]2c1ccc(O)cc1 44858680 IVCSLMFOFSHQFJ-QFIPXVFZSA-N 446.482 4.638 30 40 IJEB C#CCOc1c(Br)cc(-c2nc(O)c3c4c(sc3n2)CCCC4)cc1OC 408809685 IHBAVAPRGWWOFY-UHFFFAOYSA-N 445.338 4.726 30 40 IJEB Cc1ccc(C(=O)O)cc1N=C1S/C(=C\c2ccc(N3CCCCC3)cc2)C(=O)N1C 408960567 MUBSMTDCXJSWLY-NGZUUMTHSA-N 435.549 4.917 30 40 IJEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc(Cl)c3O)S2)cc1 408967708 WXRDKMUPUIHPMV-AUWJEWJLSA-N 439.718 4.708 30 40 IJEB C=C(C)Cn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CCCC3 909645 DSJVNYJNCKLMOR-UHFFFAOYSA-N 439.606 4.952 30 40 IJEB CC1(C)O[C@H](/C=C2/N=C(c3ccccc3)SC2=O)[C@@H]2CC(=O)c3ccccc3[C@]2(C)O1 5028833 DWPZYQYQVCSEFM-QHQRARHBSA-N 433.529 4.860 30 40 IJEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)c3ccccc3NCc3ccco3)c2C#N)C1 8671243 SDBYKVFCYXCLGP-HNNXBMFYSA-N 449.532 4.745 30 40 IJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Br)cc1)c1ccccc1 9272064 JWEOIZXQQXNMEH-INIZCTEOSA-N 441.306 4.689 30 40 IJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c(OC)c1OC 12349582 WLFDLQSEKDBNFQ-OAQYLSRUSA-N 437.492 4.642 30 40 IJEB COc1cc(/C=C/C(=O)c2cnn(-c3ccc(C(F)(F)F)cn3)c2C)cc(Cl)c1O 12607390 SZFXPASVUFDQDL-HWKANZROSA-N 437.805 4.858 30 40 IJEB CCN(CC)c1nc(N/N=C/c2ccccc2F)nc(Nc2cc(Cl)ccc2OC)n1 19418476 FSQMKJHSTOEULX-ZMOGYAJESA-N 443.914 4.709 30 40 IJEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3cccc(F)c3)S2(=O)=O)cc1 20575674 VVTKWHXUMAIETB-UNOMPAQXSA-N 428.510 4.682 30 40 IJEB CN/C(=N\c1cc(Cl)cc(Cl)c1)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 8396430 AYIKQAZEPCMJRJ-HNNXBMFYSA-N 442.755 4.919 30 40 IJEB Cc1cc(SCC(=O)Nc2ccc(OC(F)F)cc2)n2c(nc3ccccc32)c1C#N 9588051 SFFQVXDNRZQGRN-UHFFFAOYSA-N 438.459 5.000 30 40 IJEB O=C(/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccc(Cl)cc21 9908308 LHYUVRPWMPUVPW-PUHSMXRQSA-N 431.919 4.790 30 40 IJEB COc1ccccc1-n1c(Sc2ccc(C#N)cn2)nc2sc3c(c2c1=O)CCCC3 12731028 LMVIOMGQJLVYLO-UHFFFAOYSA-N 446.557 4.752 30 40 IJEB COCc1c(C(=O)O[C@@H](C)C(=O)Nc2ccc(C#N)c(Cl)c2)sc2cccc(F)c12 18529135 QIUAZWACZJXCNT-NSHDSACASA-N 446.887 4.896 30 40 IJEB O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C\c1ccc(N2CCCCC2)o1 59138034 UEIPAGKSTQUPKD-VBKFSLOCSA-N 432.343 4.924 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(Cl)cc2)cc1C 102874751 MWPHMHTYNMXNTD-GHNGSUTGSA-N 440.908 4.740 30 40 IJEB COc1cc(/C=N\Nc2nc3ccccc3s2)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 408730920 VXVHMFXTRNFPLR-QRVIBDJDSA-N 448.460 4.878 30 40 IJEB Cc1ccccc1OCc1nn(CC(=O)Nc2sc3c(c2C#N)CCCC3)c(=S)o1 409150987 FTVPHLGCDIIJSN-UHFFFAOYSA-N 440.550 4.544 30 40 IJEB COc1ccc([C@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC 8809734 FUZAFQYOSQBOQA-SGNDLWITSA-N 441.531 4.720 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(F)cc2)c(OC)c1 8837018 VJHZQXSHMBOOTF-QFIPXVFZSA-N 433.435 4.626 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(C)=O)cc2)cc1 9243281 SUMODNYZSGUQHY-HSZRJFAPSA-N 427.456 4.681 30 40 IJEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 9320285 JAFGIOLRCVIFAP-SPLOXXLWSA-N 446.528 4.812 30 40 IJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 9428655 JKJANMHHXGXWSK-LJQANCHMSA-N 438.823 4.620 30 40 IJEB Cc1ccc(N(C(=O)COC(=O)c2cccc(C#N)c2)c2nc3ccccc3s2)cc1 9507387 DHSIVXIUFGQSSO-UHFFFAOYSA-N 427.485 4.998 30 40 IJEB C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@@H]1[C@@H](CN3CC=C(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2 12885702 QCNKAZWHIYYSCC-WJXVZKHPSA-N 441.999 4.956 30 40 IJEB C=CCn1c(S[C@@H](C(=O)N2CCCC2)c2ccccc2)nnc1-c1ccccc1OC 17709089 ZQMBATOAZGVQMF-OAQYLSRUSA-N 434.565 4.596 30 40 IJEB C=CCn1c(S)nnc1-c1sc(NC(=O)c2cc3c(F)cccc3s2)nc1C 22972763 ASAWYEPGQKMTRM-UHFFFAOYSA-N 431.543 4.791 30 40 IJEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1nn(-c2ccccc2Cl)c(C)cc1=O 36783589 GDBLJXOBGLZABH-UHFFFAOYSA-N 434.348 4.738 30 40 IJEB CCOC(=O)c1oc2c(c1C)C(=O)/C(=C\c1cc(OC)c(OC(F)F)c(OC)c1)CC2 97073332 FXJYIELNLVVJFY-JYRVWZFOSA-N 436.407 4.596 30 40 IJEB CCOc1cc(/C=N\O)cc(Br)c1OCc1cccc(Br)c1 226325947 NNFXRGBWSUJNJS-OCKHKDLRSA-N 429.108 4.997 30 40 IJEB CCOc1ccc(N=C2NC(=O)/C(=C\c3cccn3-c3ccc(N(C)C)cc3)S2)cc1 408953042 OBYCODKHIAQTHX-CJLVFECKSA-N 432.549 4.834 30 40 IJEB Cc1cc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1ccc([N+](=O)[O-])cc1 409037399 NLDPWEYJCPMTNX-KTZMUZOWSA-N 426.292 4.716 30 40 IJEB CCN1C(=O)/C(=C\c2cccn2-c2ccc(C(=O)O)cc2)S/C1=N/c1ccc(F)cc1 409231967 MCEVSBGNWHWLBM-YJECAWTJSA-N 435.480 4.939 30 40 IJEB CC1(C)OB(c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2Cl)OC1(C)C 575330395 MGFRBGBORDLXEW-UHFFFAOYSA-N 425.643 4.910 30 40 IJEB C=CCc1ccc(OC(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c(OC)c1 1703557 VRPZVFDLSLUQBY-UHFFFAOYSA-N 444.553 4.646 30 40 IJEB CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N1 2774756 XFSLFKJRAZIXOM-HSZRJFAPSA-N 437.923 4.930 30 40 IJEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN1CCOCC1 20410656 NEHOOTOVVLNUDJ-CMNQHTDYSA-N 429.601 4.996 30 40 IJEB biogenic Cc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCO4)c3cc(F)ccc3S2(=O)=O)cc1 32984350 OZGBCWWIZRWADR-UHFFFAOYSA-N 437.448 4.513 30 40 IJEB CCCCCCCCc1ccc(CCC(COC(C)=O)(COC(C)=O)NC(C)=O)cc1 72399458 GNDIBYIKXCMJGO-UHFFFAOYSA-N 433.589 4.523 30 40 IJEB in-vitro CCOc1ccc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@@H]2c2ccc(OCC)cc2)cc1 409185732 PFANORWYAJKTSB-JXXQQCOQSA-N 443.547 4.861 30 40 IJEB O=[N+]([O-])c1cc(/C=N/NS(=O)(=O)c2cc(Cl)c(Cl)cc2Cl)ccc1Cl 1657200 POFWHKKSVHDWFL-NGYBGAFCSA-N 443.095 4.521 30 40 IJEB CCOc1cc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O 4103398 HLABBLWHSBJUNG-HSZRJFAPSA-N 447.487 4.513 30 40 IJEB C=CCn1c(SCC(=O)c2cc(C)n(-c3nccs3)c2C)nnc1-c1ccoc1C 9882292 ITYUJXXMEWNKKL-UHFFFAOYSA-N 439.566 4.872 30 40 IJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccc(Br)s1)c1c(O)n[nH]c1N2 12349366 NAKMJODDCGYMEX-VXJOIVPMSA-N 448.367 4.959 30 40 IJEB Cc1c(C#N)c(NC(=O)COC(=O)/C=C/c2cccc3cccnc23)n(C2CCCC2)c1C 14855472 YZZKJNIYHLVVRT-OUKQBFOZSA-N 442.519 4.835 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(Br)c2)nnc1-c1ccc(F)cc1 16789431 XLUHKJIRWFKBSK-UHFFFAOYSA-N 447.333 4.764 30 40 IJEB CC(C)COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1 102170247 XOKLDNGSCYGAGY-MOBKVPTQSA-N 448.544 4.800 30 40 IJEB COC(=O)c1ccc(C)c(/N=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)c1 408847625 QTYVHMMELXQLOX-VULFUBBASA-N 433.460 4.818 30 40 IJEB COCc1cc(C)nc(Sc2nnc(COc3ccc(Cl)cc3Cl)o2)c1C#N 408860095 RYEQACZELDLJCY-UHFFFAOYSA-N 437.308 4.828 30 40 IJEB CCc1ccccc1/N=C1\S/C(=C/c2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)N1CC 408911930 LADPWNVUJDTMIC-NNSJDREZSA-N 441.509 4.798 30 40 IJEB Cc1ccccc1NC(=O)CN1C(=O)S/C(=C/c2ccc(-c3ccccc3C#N)o2)C1=O 409158330 OIJYTDQZRRLIGS-CIAFOILYSA-N 443.484 4.802 30 40 IJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2C2CCCC2)cc1 3222161 LQPXMKBUFDHPPQ-UOODYVSWSA-N 441.528 4.737 30 40 IJEB COc1cc(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)ccc1OCc1ccccc1 3232083 JYEJKRCNEMYMEF-MZJWZYIUSA-N 445.544 4.807 30 40 IJEB CCc1sc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1Br 6197583 YPKVRULXYTYEPA-SFHVURJKSA-N 438.387 4.850 30 40 IJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@@H]2c2ccc(C)cc2)cc1C 9380566 INLNHUJGFVLBGP-HSZRJFAPSA-N 437.536 4.707 30 40 IJEB CC(=O)Nc1ccc(N[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1Cl 10946865 AWKAGDPGKDWSIG-GFCCVEGCSA-N 430.961 4.940 30 40 IJEB C=CCNC(=O)CSc1nnc(-c2cc(-c3ccc(Cl)cc3)nc3ccccc23)o1 13014154 WKMZODSMOMTRMM-UHFFFAOYSA-N 436.924 5.000 30 40 IJEB N#Cc1nc(/C=C/c2ccccc2)oc1N1CCN(C(=O)Cc2cccc3ccccc23)CC1 15840291 MOAPEWKZSPHTOX-BUHFOSPRSA-N 448.526 4.761 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(CC)cc2)cc1 16733171 TXDBXLSCPZOHFY-VWNXMTODSA-N 447.531 4.571 30 40 IJEB Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccccc3I)S2)cc1C 59224081 XUIYPTITEWOLON-YBEGLDIGSA-N 434.302 4.800 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@H]12 59484519 ZBCQSSWZDQSFQI-OKHMJZBSSA-N 429.475 4.590 30 40 IJEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3cc(Cl)ccc3Cl)S2)cc1 96736625 PNNHVUIVGWFGBS-CULCSUMMSA-N 438.336 4.592 30 40 IJEB COc1ccc(N2C(=O)C[C@H](S/C(=N\c3ccccc3)Nc3ccccc3)C2=O)cc1 100052147 OEZHVAZOZSUVCH-NRFANRHFSA-N 431.517 4.860 30 40 IJEB C=CCOc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 101294421 NETXJSACVRRLNH-JBCNATCCSA-N 446.528 4.951 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@@H]2c2ccc(F)cc2)cc1 102628520 WBLHVGDVQJVGJI-ZHHPLPSFSA-N 447.462 4.859 30 40 IJEB O=C(COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1Cl)Nc1ccccc1F 108979662 WPOPWSKKDKAVAG-UHFFFAOYSA-N 435.838 4.959 30 40 IJEB COC(=O)[C@H](Cc1c[nH]c2ccccc12)/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 408738221 QOKSCGVTZKDCLC-RVWJGDDESA-N 431.448 4.848 30 40 IJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OCC#N 409304829 LEPUHPJQNQQTCR-UHFFFAOYSA-N 430.508 4.627 30 40 IJEB Cc1nn(-c2ccccc2)c(N2CCCCC2)c1/C=N/N=c1/sc2ccccc2n1C 3190700 UCRXRSQUJBFEFA-RUKUNDOWSA-N 430.581 4.659 30 40 IJEB O=C1c2ccccc2C(=O)c2cc(C/C=N/OCc3ccccc3Br)ccc21 8888140 VZMJONIKGZOERV-BRJLIKDPSA-N 434.289 4.970 30 40 IJEB CC(C)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccccc4C#N)o3)C(=O)NC2=S)cc1 9262614 HUZXRJZHLGPVJO-BKUYFWCQSA-N 441.512 4.773 30 40 IJEB O=C(Nc1ccc(S(=O)(=O)/N=C2\CCCCCN2)cc1)c1ccc(-c2ccccc2)cc1 14866647 IJOVPLOIHKLABO-UHFFFAOYSA-N 447.560 4.857 30 40 IJEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(NC(=O)c3ccccc3)C2=O)cc1 16215812 QPUDMCWUDKUKGW-RAFWRMIMSA-N 429.501 4.644 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(OC)c(OC)cc5[C@@H]4C)[C@H]3C[C@H]12 17045527 RTGZNAKHJPYKJA-DNMPOPKSSA-N 439.596 4.937 30 40 IJEB Cc1c(-c2ccccc2)oc2c(-c3nc(C#N)c(NC[C@@H]4CCCO4)o3)cccc2c1=O 36360457 VDKIIIPVRMKTCC-KRWDZBQOSA-N 427.460 4.886 30 40 IJEB COc1ccccc1N(CCC#N)C(=O)[C@@H](C)N1CC=C(c2c[nH]c3ccccc23)CC1 89368961 DZCVSLOCAWIXSS-LJQANCHMSA-N 428.536 4.601 30 40 IJEB Cc1cc(-c2ccc(/C=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c([N+](=O)[O-])cc1C 104025571 ATKJMGBZVLJWKX-JMIUGGIZSA-N 425.357 4.734 30 40 IJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OC(=O)c1ccc(Cl)cc1 408882460 PEOGMXGHEPGKRM-WYMPLXKRSA-N 440.843 4.707 30 40 IJEB N#CCOc1ccc(Br)cc1/C=C1\SC(=O)N(CCc2ccccc2)C1=O 409005490 FECMBJGQFFYKIY-AQTBWJFISA-N 443.322 4.630 30 40 IJEB C#CCOc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1OC 409067282 QAJMPOPMIZRHKF-AUEPDCJTSA-N 427.766 4.734 30 40 IJEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2ccc(Br)cc2)cc1 409095692 DGVPKPWOJICDGZ-WSDLNYQXSA-N 427.258 4.777 30 40 IJEB N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)Nc1ccc(F)c(Cl)c1 662245 ZLDNWPJPXDOYPJ-UHFFFAOYSA-N 441.871 4.872 30 40 IJEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N/N=C/c2ccc(F)cc2)c(C)c1 12652171 HMIAOQBBXHUCNS-YDZHTSKRSA-N 442.472 4.598 30 40 IJEB CN1/C(=C\C(=O)COC(=O)COc2cccc(C(F)(F)F)c2)C(C)(C)c2ccccc21 18151903 XUVSUNNJUKTGEP-NDENLUEZSA-N 433.426 4.508 30 40 IJEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc(OC)c1OC 18197528 FEQZJJXXGIXURZ-JOCHJYFZSA-N 437.492 4.642 30 40 IJEB CCN(CC)CCC[C@@H](C)n1c(C)cc(/C(O)=N/S(=O)(=O)c2ccc(C)cc2)c1C 23424649 WUOPDFOVJKWJPZ-GOSISDBHSA-N 433.618 4.790 30 40 IJEB CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(C)cc1 97949546 CBWPUJBOWBPCGX-UHFFFAOYSA-N 428.602 4.623 30 40 IJEB CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1 102586873 RMJCGIVVIGDMBE-NHFXJNLRSA-N 429.900 4.579 30 40 IJEB Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)c1 408546622 GCHXMSDGFDLPMG-UHFFFAOYSA-N 433.533 4.731 30 40 IJEB C/N=C1/S/C(=C/c2ccc(OCc3ccc(C)cc3)c(Br)c2)C(=O)N1C 408929076 GVHNQPXPICNJBP-HZMZRVLWSA-N 431.355 4.868 30 40 IJEB O=C(O)c1cccc(Cn2cc(/C=N/c3ccc(N4CCOCC4)cc3)c3ccccc32)c1 408931606 NVBFTCGQQGAGCN-OGLMXYFKSA-N 439.515 4.975 30 40 IJEB CC(=O)N1CC2=C(C1=O)[C@@H](c1ccc(C#N)cc1)c1cn(CCC(C)C)c3cccc(c13)N2 524731245 PUVLHPZOHFJXTA-DEOSSOPVSA-N 438.531 4.759 30 40 IJEB biogenic Oc1ccc2c(c1)Oc1ncn3nc(CO/N=C/c4ccccc4)nc3c1[C@@H]2c1ccccc1 9215614 BKJFEKHXUXKSGZ-SGYITJBJSA-N 449.470 4.667 30 40 IJEB C=CC/N=c1\scc(-c2ccc(Br)s2)n1/N=C/c1ccccc1[N+](=O)[O-] 12566846 CMJDOYZGIBLILX-UISDIUMDSA-N 449.355 4.918 30 40 IJEB C=CCN(C(=O)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1nc2c(s1)CCCC2 21321230 FKIVUGGDRHOBPO-QGZVFWFLSA-N 444.000 4.747 30 40 IJEB CCOc1cc(C(=O)Nc2cccc(C#Cc3ccccn3)c2)cc(OCC)c1OCC 32905205 HDHZJDITXSSXRE-UHFFFAOYSA-N 430.504 4.930 30 40 IJEB Cc1c([N+](=O)[O-])cccc1S(=O)(=O)O[C@@H](c1ccccc1C(F)(F)F)C(F)(F)F 78953578 XBMDTMWNTCHWCI-AWEZNQCLSA-N 443.321 4.931 30 40 IJEB C=CCN1C(=O)S/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OCC)c2)C1=O 409075827 YIDGEHRHPYEYMJ-DEDYPNTBSA-N 440.477 4.795 30 40 IJEB N#Cc1ccccc1Cn1cc(/C=C2/NC(=O)N(Cc3ccccc3)C2=O)c2ccccc21 409221127 LFTVESBZEUTHJD-ZVHZXABRSA-N 432.483 4.654 30 40 IJEB CC[C@@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC 409298204 YQXCGFURMGEBMV-CYBMUJFWSA-N 444.329 4.536 30 40 IJEB Cc1ccc(/C=N/N=C2/N=C(O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1 723142 NIZRGWJLAGCIFG-JKHIYUEESA-N 434.443 4.804 30 40 IJEB N#CCCN(C(=O)CSc1nn(-c2ccccc2)c(=S)s1)c1ccc(F)cc1 2646835 COEBOLMQKBTDLU-UHFFFAOYSA-N 430.555 4.841 30 40 IJEB COc1ccc2nc(SCC(=O)Nc3sc4c(c3C#N)CCCC4)c(C#N)cc2c1 6176798 IQRFPUCYSPRXJW-UHFFFAOYSA-N 434.546 4.658 30 40 IJEB COc1cc(/C=C2\S/C(=N/c3cccc(Br)c3)NC2=O)cc(Cl)c1O 9311683 JRIGJUAOAUGKDS-AUWJEWJLSA-N 439.718 4.708 30 40 IJEB C=CCOC(=O)c1sc(NC(=O)c2cc(-c3ccc(OCCCC)cc3)on2)nc1C 46086761 KOTFWLJCUUPNKQ-UHFFFAOYSA-N 441.509 4.881 30 40 IJEB CCOC(=O)[C@H](CNC(=O)c1ccccc1Sc1ccccc1C#N)Cc1ccccc1 60155253 ANJMDAJKISVFNZ-NRFANRHFSA-N 444.556 4.861 30 40 IJEB Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1/C(=N\Nc1ccc([N+](=O)[O-])cc1)CC(C)(C)C2 100821121 UPSKUISTSNBUTG-CLCOLTQESA-N 434.456 4.786 30 40 IJEB Cc1ccc(N(CCC#N)C(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 2660772 FDTJGJOOMCVZDG-UHFFFAOYSA-N 443.532 4.875 30 40 IJEB COc1ccc(/C=N/N=C2/S[C@@H](Cc3ccc(F)cc3)C(=O)N2Cc2ccccc2)cc1 9216951 RVQQFBBLHMORSP-BNEICHJSSA-N 447.535 4.911 30 40 IJEB CCOC(=O)[C@H]1C(O)=Nc2sc3c(C)c(C#N)c(N)nc3c2[C@@H]1c1ccccc1Cl 20170889 XEEKZGOZUKLYQI-DZGCQCFKSA-N 440.912 4.625 30 40 IJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N(C)[C@H](C)c1ccccc1 32719055 YHIYJNCFLVVGPU-LJQANCHMSA-N 436.581 4.663 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(-c3ccccc3)nc(=O)c1[C@@H]2c1ccc([N+](=O)[O-])cc1 44974124 LPZGIUQILAHEIA-LJQANCHMSA-N 442.475 4.546 30 40 IJEB CCCCCCCOc1ccc(C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc1 97952948 RXXVJRIITWJGQC-HXUWFJFHSA-N 449.638 4.927 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 102495503 YIAZBYHMCITRBZ-ZHHPLPSFSA-N 446.478 4.631 30 40 IJEB C=CCN(c1cccc(Br)c1)S(=O)(=O)c1ccc(Br)cc1 224725743 HACYBHFMMBISKP-UHFFFAOYSA-N 431.149 4.593 30 40 IJEB C#CCOc1ccccc1/C=N/n1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 1531319458 WCJKEKONMSOIDX-BGHCKBSUSA-N 438.325 4.567 30 40 IJEB Cc1c(C(=O)OC(C)C)sc(NC(=O)/C=C/c2ccc(Br)cc2)c1C#N 995719 GUKWLQJFFOZZOY-RMKNXTFCSA-N 433.327 4.908 30 40 IJEB COc1c2c(cc3c1[C@@H](CC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C)[N+](C)(C)CC3)OCO2 1280419 NLHLDHDELFUZNZ-XNZYIBKVSA-N 426.577 4.995 30 40 IJEB biogenic C=CCN(c1ccccc1Cl)S(=O)(=O)c1cc(C(=O)N2CCCC2)ccc1Cl 3295352 VAVKSCBZUORYSN-UHFFFAOYSA-N 439.364 4.611 30 40 IJEB C=CCn1c(SCc2nc3sc(C)c(C)c3c(=O)[nH]2)nnc1-c1ccc(Cl)cc1 3427219 FFDJLTAHDVSWJE-UHFFFAOYSA-N 443.985 4.992 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nnc1-c1ccc(OC)cc1 9307530 MNQILIPCJJNGHH-UHFFFAOYSA-N 428.945 4.832 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)o3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 102707139 BVWLNZLTCSQAAU-GROYHEBESA-N 433.247 4.818 30 40 IJEB CC(C)(C)c1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)no1 1414949 IQAOVISUOMOWRB-FQEVSTJZSA-N 447.447 4.663 30 40 IJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OC)c1 2066377 SYBULCWNYUUQGP-QFIPXVFZSA-N 427.541 4.738 30 40 IJEB Cc1ccc(/C=N/Nc2nc(Nc3ccc(Cl)cc3)nc(-n3nc(C)cc3C)n2)cc1 8384975 RSXPFGJZSBMCPY-ZMOGYAJESA-N 432.919 4.826 30 40 IJEB COc1ccc(N2C(SCC(N)=O)=N/C(=N\c3ccccc3C)C23CCCCC3)cc1 8915917 CLVPKNCAJXCCBF-ROMGYVFFSA-N 436.581 4.831 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C)cc2)c(OC)c1 9370868 JXLLXHZXSQGUMM-HSZRJFAPSA-N 429.472 4.795 30 40 IJEB Cc1cccc(-c2nnc(SCC(=O)Nc3ccccc3C#N)n2-c2ccccc2)c1 9545861 LQVYMONNDOQJMY-UHFFFAOYSA-N 425.517 4.845 30 40 IJEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCc1ccc(F)cc1 20196495 JFVZNLFJAKZGTP-LQKURTRISA-N 438.499 4.944 30 40 IJEB Cc1c(C#N)c(NC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)n(-c2ccccc2)c1C 32915670 PIKGYFACJFHPFL-UHFFFAOYSA-N 444.510 4.596 30 40 IJEB CCOc1ccc2nc(NCCNC(=S)Nc3ccc(Cl)cc3)c(C#N)cc2c1 35311782 RIHYGQWMUSTDST-UHFFFAOYSA-N 425.945 4.557 30 40 IJEB C=CCN(Cc1ccc(-c2nc3cccc(Cl)c3s2)cc1)[C@H]1CCS(=O)(=O)C1 79016431 CJFPCTFLTGEUGA-KRWDZBQOSA-N 432.998 4.792 30 40 IJEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2cccc(Cl)c2)s1 102616964 WOILIWUZMYATCG-DPEHCCBOSA-N 443.937 4.540 30 40 IJEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])cc1OCc1ccccc1 408591293 JLSJSQRMGCWQSD-YDZHTSKRSA-N 437.408 4.641 30 40 IJEB N#CCOc1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)cc1 409299900 SVKJLLCOZKKLST-UHFFFAOYSA-N 448.404 4.867 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 1444191 CWMIWWYWPNNHFR-PAHSPFOQSA-N 429.475 4.590 30 40 IJEB biogenic CCOC(=O)/C(C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl)=C(\S)Nc1ccccc1 2275348 QQBJDQSQFFVKKM-ICFOKQHNSA-N 441.292 4.901 30 40 IJEB Cc1cccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Br)cc2)n1 8715689 YFLOECUSBMTBMW-FQEVSTJZSA-N 449.304 4.935 30 40 IJEB Cc1cccc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])c1 12652761 HOEXTPSJKHXBIA-LPYMAVHISA-N 444.900 4.803 30 40 IJEB CCCCOc1ccc(NC(=O)CSc2nc3cc4c(cc3cc2C#N)OCCO4)cc1 13509497 ACWJNGNNLJASAZ-UHFFFAOYSA-N 449.532 4.787 30 40 IJEB C=CCOC(=O)/C=C/c1ccc(OCc2ccc(C)cc2)c(I)c1 226333157 QWLPOUAFMXZFBC-PKNBQFBNSA-N 434.273 4.921 30 40 IJEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)Nc1cccc(OC)c1 408560084 AHFGFAIHWOMKED-UHFFFAOYSA-N 444.560 4.948 30 40 IJEB COc1cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OCc1ccccc1C#N 409044623 HAVSMFGKLWZMOE-ORBVJSQLSA-N 449.326 4.860 30 40 IJEB Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(Cl)cc3)c(C#N)c2=O)cc1Cl 409194236 IJOLYNMWUCPBBN-UITAMQMPSA-N 426.259 4.588 30 40 IJEB N#Cc1cc2cc3c(cc2nc1SCC(=O)Nc1cccc(C(F)(F)F)c1)OCCO3 1355049 UBCCACAVNJMNOG-UHFFFAOYSA-N 445.422 4.627 30 40 IJEB CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1 2346936 XZECUOQSVAWMFL-UHFFFAOYSA-N 449.020 4.968 30 40 IJEB Cc1ccc(-n2c(=O)c3ccccc3n3c(SCc4ccc(C#N)cc4)nnc23)c(C)c1 9672470 CZRYIVWOJAFCSM-UHFFFAOYSA-N 437.528 4.814 30 40 IJEB Cn1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)c2ccccc21 59514380 YSQPYJFAEZHYID-PCLIKHOPSA-N 426.528 4.543 30 40 IJEB CCc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(OC)cc3)C(=O)c3ccccc32)cc1 100822185 DNKFNZHFMHJZBQ-VYIQYICTSA-N 446.528 4.628 30 40 IJEB C=CC/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc2c(c1)OCO2 103371454 YKAQJXHCXWMITJ-BULJDOJKSA-N 429.448 4.516 30 40 IJEB CCOc1cc(/C=C2\SC(=N)[C@H](c3nnc(CC)s3)C2=O)ccc1OCC(C)C 107920992 WKOGMUWCJXFZFI-XLZGVGHGSA-N 431.583 4.952 30 40 IJEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C/c1ccc(I)cc1 409073356 MMBXFEONXSKXAX-UFWORHAWSA-N 435.143 4.664 30 40 IJEB C#CCN1C(=O)S/C(=C\c2cc(C)n(-c3ccc(C(=O)OCCCC)cc3)c2C)C1=O 409144126 OADULWWUGFUBTM-QNGOZBTKSA-N 436.533 4.721 30 40 IJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCc2ccccc2)c1 409298732 OBZNWDHDFRRFTD-UHFFFAOYSA-N 448.320 4.929 30 40 IJEB COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC(C)C 409407855 VPDCPTSGLHQQOM-UHFFFAOYSA-N 443.503 4.750 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(C(C)C)c1C 1531303830 STARVZQLCFDKSO-FSJBWODESA-N 429.362 4.993 30 40 IJEB Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc2-c2ccccc2)cc1C 2622952 BKAJOSIHZIRTOZ-XMMPIXPASA-N 433.581 4.698 30 40 IJEB COCc1cc(C)nc(SCC(=O)Nc2ccc(Br)c(Cl)c2)c1C#N 4083045 GLQFAYDTLJWERQ-UHFFFAOYSA-N 440.750 4.555 30 40 IJEB N#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCCN1C(=O)c2ccccc2C1=O 6190391 YUWDQPNZGQZFPG-UHFFFAOYSA-N 425.513 4.886 30 40 IJEB COc1ccc([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1OC 8992685 SIUCQOFLLIPVQT-QMHKHESXSA-N 432.476 4.664 30 40 IJEB COc1ccc(-c2nc3n(n2)[C@@H](c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N3)cc1 9731756 ZBNDZQUSCHQWHQ-QFIPXVFZSA-N 430.508 4.620 30 40 IJEB C=CCn1c(=S)[nH]c2cc(C(=O)Nc3ccc(Br)c(C)c3)ccc2c1=O 10916776 ITMFFOCZJQJXGV-UHFFFAOYSA-N 430.327 4.568 30 40 IJEB C=CCn1c(SCC(=O)Nc2c(C)nn(C)c2C)nnc1-c1ccc(C(C)(C)C)cc1 17710996 FJJVXFUBMJZINJ-UHFFFAOYSA-N 438.601 4.510 30 40 IJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(C)c(C)c2)cc1 20235209 ITIWWHJAFGHNHC-UHFFFAOYSA-N 447.560 4.512 30 40 IJEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)NC(C(C)C)C(C)C)S1(=O)=O 219187083 APMAYEMXMJTTOK-UHFFFAOYSA-N 438.593 4.579 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2ccncc2)CC1 257215532 CQPMDQCNVSVDBS-UHFFFAOYSA-N 445.588 4.577 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1 408630445 USPVUINATIPUSL-UHFFFAOYSA-N 436.533 4.921 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(NC(=O)c4ccccc4)c3C)S2)c(C)c1 409211070 MKVUPMVZQYVCTD-HMAPJEAMSA-N 444.560 4.997 30 40 IJEB O=C(O)COc1ccc2ccccc2c1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409402710 IXQGBSLXCJEZBJ-UHFFFAOYSA-N 449.466 4.562 30 40 IJEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(O)c3)sc2c1 796079 SCPYYPRKOOSVKU-HXUWFJFHSA-N 446.484 4.995 30 40 IJEB CN1C(=S)N(c2ccccc2)C(=O)/C1=C/c1ccccc1OCc1ccccc1C#N 9296197 RCOFUPJSPBJMOV-JCMHNJIXSA-N 425.513 4.742 30 40 IJEB COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccc(C)cc1 9358969 FEWWOBAIDLBNQK-QHCPKHFHSA-N 437.536 4.563 30 40 IJEB Cc1cc([N+](=O)[O-])nn1CCCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 9673312 FLDSOHWQRBDPST-CQSZACIVSA-N 429.546 4.603 30 40 IJEB Cc1sc(NC(=S)NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c(C#N)c1C 17094847 DHZZSXWFKSOVOB-UHFFFAOYSA-N 426.479 4.532 30 40 IJEB CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 26458897 WJIANTBMYPFMLL-QFIPXVFZSA-N 435.451 4.768 30 40 IJEB Cn1/c(=N\N=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)sc2ccccc21 100538600 FUKJTIHIGMDENN-OSWVXBLQSA-N 449.448 4.783 30 40 IJEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nncs2)cc1 104203868 YUBAYXRYTXKQTG-IBOXJLQUSA-N 425.535 4.523 30 40 IJEB C=CCn1c(SCC(=O)c2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1Cl 108251093 RMBYKHXYCBDDFM-OAHLLOKOSA-N 440.956 4.584 30 40 IJEB C=CCN(c1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1)S(=O)(=O)c1ccccc1 224376139 PYXVIGBQSZXVGN-IBGZPJMESA-N 432.545 4.659 30 40 IJEB CCn1c(N/N=C/c2cc(Br)c(O)c(Br)c2)nc2ccccc21 408692885 XPFPXLBJJNIGDI-DJKKODMXSA-N 438.123 4.733 30 40 IJEB CCOc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(Cl)c1OCC#N 408780181 USCLLYBYROBIDD-QUYTYNJFSA-N 443.956 4.803 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(F)c(Cl)c3)C2=O)cc1 409218420 ISDZEUQSCQVRAB-VCHYOVAHSA-N 446.887 4.719 30 40 IJEB CCOC(=O)c1ccc(-n2c(C)cc(/C=N/N=c3/sc4ccccc4n3C)c2C)cc1 3307827 UEODUVLMEFOMKE-JZQXFWJQSA-N 432.549 4.759 30 40 IJEB CC(C)(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 6720041 GWCZNCGAJDSNDN-FXAWDEMLSA-N 425.550 4.803 30 40 IJEB Nc1c(C(=O)Nc2ccccc2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 8818455 UKRYWGXERUWYNM-MZJWZYIUSA-N 440.894 4.955 30 40 IJEB C=CCN(C(=O)CSc1nc(O)cc(CCC)n1)c1nc(-c2ccccc2)cs1 14253568 CVLXDXPOMXKZEV-UHFFFAOYSA-N 426.567 4.570 30 40 IJEB C=CCOc1cccc(/C=C2\C(=O)N(c3ccc(F)c(Cl)c3)C(C)=C2C(=O)OC)c1 14413754 ZHNHJINOPAWAMI-PDGQHHTCSA-N 427.859 4.921 30 40 IJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccccc2)cc1 16776774 PKHRSYNWWUAXLK-QRWLVFNGSA-N 440.425 4.721 30 40 IJEB O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)n1ncnc1N2 18200277 OCYUKORSYZZUAQ-XIKOKIGWSA-N 432.427 4.654 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(Br)ccc1Br 23198208 UMXNZAYMFIWYPU-UHFFFAOYSA-N 431.149 4.593 30 40 IJEB Oc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1Br 58837572 IUEYQPBDRXPEHI-DENHBWNVSA-N 439.029 4.777 30 40 IJEB CCOc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 102868000 LRPZNFFPRPXURC-MRJHHRETSA-N 437.879 4.954 30 40 IJEB C=CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223069526 DQHGZWWDJGNJCD-RUZDIDTESA-N 446.978 4.825 30 40 IJEB CCN(Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 224456047 BOZHKIDWZRBNAC-UHFFFAOYSA-N 447.560 4.524 30 40 IJEB N#Cc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3C2=C(c2ccccc2)c2ccccc2)cc1 408728478 NEGYCLIHNPXGET-ZCUSHOGSSA-N 428.491 4.982 30 40 IJEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3OC)NC2=O)ccc1OCC#N 408867976 MXDJPWARPFHBFW-ODLFYWEKSA-N 443.912 4.541 30 40 IJEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(C)cc1 408905952 GOAMFDWDJRXKTR-OESWBVNESA-N 427.482 4.544 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2sc3c(c2c1=O)CCCC3 2359098 BOBLDXMWJQFRMD-UHFFFAOYSA-N 439.606 4.870 30 40 IJEB COc1ccc(/C=N/c2n[nH]c(Nc3ccccc3)c2-c2nnc3n2CCCCC3)cc1 6016640 KBOWQHXJPQDLAN-PCLIKHOPSA-N 427.512 4.897 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Cl)c2)cc1C 13570707 RHIBHUOYLUPQGC-FQEVSTJZSA-N 438.867 4.736 30 40 IJEB CCCNC(=O)c1c(/N=C/c2ccc(COc3ccc(Cl)cc3Cl)o2)cnn1C 13959943 VXSHLKKERQQKSO-YSURURNPSA-N 435.311 4.789 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc(F)c2)cc1 16732571 HJNANTIHEMVBFQ-JOCHJYFZSA-N 433.435 4.762 30 40 IJEB COc1ccc(/C=C/C(=O)c2cc(C)nn2C)cc1CSc1nc(C)cc(C(F)F)n1 19640741 ANAGYXRYTCDDKV-FNORWQNLSA-N 444.507 4.962 30 40 IJEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2NCc2cccs2)cc1C 32828953 COXJTKMFMUOKCP-OAQYLSRUSA-N 448.573 4.959 30 40 IJEB CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N\c3ccc(C)c(C)c3)S2)cc1 61899904 UAARFLVRIFKWRS-XUKXGFMLSA-N 425.554 4.682 30 40 IJEB O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2ccccc2F)/C1=C(O)/C=C/c1ccccc1 102878334 ZHRNKKDBIKBEBO-XRNAITRYSA-N 443.430 4.706 30 40 IJEB Cc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1cccc([N+](=O)[O-])c1 409046968 LSAHCUFGNBGGRU-GYRAYZOKSA-N 426.292 4.716 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(CC)cc3)C(C)=C2C(=O)OC)cc1OC 409261247 BITHNASYWYYSGL-QNGOZBTKSA-N 433.504 4.700 30 40 IJEB CCCCCCCNC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12 2395603 FXPLWZDJLGNCNF-UHFFFAOYSA-N 445.567 4.924 30 40 IJEB CCc1ccc(CCOc2ccc(/C=C/C(=O)c3ccc(S(C)(=O)=O)cc3)cc2)nc1 8715911 JFJIDVAYKYRGSH-VIZOYTHASA-N 435.545 4.565 30 40 IJEB O=C(Nc1ccccc1)[C@@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1 9299668 GEXKOSWMYQTGGF-YMVPSHTBSA-N 429.545 4.890 30 40 IJEB O=C1CCCC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)n1nc(SCc3ccccc3)nc1N2 9347822 ZSNKCMHFBHMHLQ-HXUWFJFHSA-N 433.493 4.501 30 40 IJEB COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)[C@H](C#N)c2nc3ccccc3n2C)c1 9510177 LFMNCEQVOFKQEA-NRFANRHFSA-N 447.498 4.925 30 40 IJEB CCOc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1OC(=O)c1ccccc1OC 10002528 XGNHLBBNFRCXRO-PCLIKHOPSA-N 449.532 4.634 30 40 IJEB COCc1c(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)oc2ccccc12 14780640 DFJZLHCBERFIFJ-UHFFFAOYSA-N 449.507 4.780 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2cccc(C)c2)C1 19234962 NZVQETRLKXDXCZ-MUUNZHRXSA-N 440.591 4.579 30 40 IJEB COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cc(C)cc(C)c4)CC3)c2cc1OC 44167540 PWKYIGPHHSPKSM-UHFFFAOYSA-N 444.535 4.596 30 40 IJEB 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(Cl)c2Cl)o1 100228668 BRYDCVOPMVJTDJ-FBXWLWSQSA-N 427.287 4.640 30 40 IJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(F)cc2)cc1 102368815 ZPAVAXIBKZURSV-MOBKVPTQSA-N 432.451 4.634 30 40 IJEB Cc1cc(/C=N\NC(=S)Nc2ccccc2)c(C)n1-c1ccc(C(=O)O)c(Cl)c1 408811926 BTLKYPDPZOCMEC-FMCGGJTJSA-N 426.929 4.766 30 40 IJEB CC(C)/N=C1\S/C(=C/c2ccccc2OCC(=O)Nc2ccccc2)C(=O)N1C(C)C 409216316 GYYQNZWNLVIJPN-MDIFQPDJSA-N 437.565 4.793 30 40 IJEB Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccccc1 2371318 ADNIBNQWVAWRKI-MZJWZYIUSA-N 440.894 4.955 30 40 IJEB Cc1c(C#N)c(NC(=O)COC(=O)CCc2c[nH]c3ccccc23)n(-c2ccccc2)c1C 11329598 SWVNKSWOAOQFJO-UHFFFAOYSA-N 440.503 4.562 30 40 IJEB O=C(O)c1cc(N/N=C/c2cc(Br)c(O)c(Br)c2)ccc1Cl 12572254 SFFCIIOPOYZMJC-NGYBGAFCSA-N 448.498 4.715 30 40 IJEB COc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)cc1 20575670 BBDCNLANCCXUKT-MOSHPQCFSA-N 440.546 4.551 30 40 IJEB CCc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(C)cc3)C(=O)c3ccccc32)cc1 100822153 MJZCBIPKORATTE-VYIQYICTSA-N 430.529 4.928 30 40 IJEB CCOc1cc(/C=N/O)cc(Br)c1OCc1ccc(Br)cc1 226329262 WSWBMXGRIXCLCZ-DJKKODMXSA-N 429.108 4.997 30 40 IJEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(Br)ccc2O)S1 408871386 XYUIUCQUMMBMMH-CHHVJCJISA-N 439.718 4.708 30 40 IJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(O)c(OCC)c1 2055137 OYDPWJDYNZRTRL-QFIPXVFZSA-N 427.541 4.738 30 40 IJEB N#Cc1c(NC(=O)COC(=O)c2ccc(OC(F)(F)F)cc2)sc2c1CCCCC2 3290903 SANMCWCGDYYRHL-UHFFFAOYSA-N 438.427 4.583 30 40 IJEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 6720042 GWCZNCGAJDSNDN-PXNSSMCTSA-N 425.550 4.803 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9020071 INWLFFZJWCWQCB-HSZRJFAPSA-N 442.471 4.724 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(OC)c(OC)cc5[C@@H]4C)[C@H]3C[C@@H]12 12654630 RTGZNAKHJPYKJA-CDBJWCCVSA-N 439.596 4.937 30 40 IJEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)c(C)c1 13570019 AIEKRIABOLVVBU-JOCHJYFZSA-N 448.906 4.831 30 40 IJEB c1csc([C+](c2ccc(N3CCOCC3)s2)c2ccc(N3CCOCC3)s2)c1 16430666 MNTSHGBJHZNAIM-UHFFFAOYSA-N 431.628 4.563 30 40 IJEB CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)N1 19644598 YNPLALOYFKNWLX-NTKDMRAZSA-N 446.503 4.908 30 40 IJEB COc1ccc(Cl)cc1/N=C/c1cc(C)n(-c2cc(C(=O)O)cc(C(=O)O)c2)c1C 59303444 GTIQUQOQHVBAOG-BHGWPJFGSA-N 426.856 4.903 30 40 IJEB CN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N/c1ccc(C(=O)O)cc1 100927181 XNVWKJKGBSNCCH-POJNRUHKSA-N 449.444 4.787 30 40 IJEB CC(C)Oc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102374241 FTXDFROJDUZKRH-AYWGPLOBSA-N 446.478 4.630 30 40 IJEB O=C(CO/N=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)cc1 107898576 JVERKOCCIZCANN-CFRMEGHHSA-N 439.855 4.816 30 40 IJEB N#C[C@H](c1nc2ccccc2s1)[C@H](c1ccc(-c2ccccc2)o1)N1NC(=O)CC1=N 137090277 NLJPWWYBZDMHAT-OYHNWAKOSA-N 427.489 4.619 30 40 IJEB COc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccccc3)c(Br)c2)cc1 409209213 HSGJYIWCCGWVRO-HYARGMPZSA-N 446.322 4.976 30 40 IJEB CCCCc1ncc(CN2CCCC[C@H]2c2cc(Nc3ccc(C#N)nc3)nc(C)n2)[nH]1 585295004 XURSCOATUPRUAO-QFIPXVFZSA-N 430.560 4.588 30 40 IJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 6442961 ROTSCGJYQNSWEQ-UQBPGWFLSA-N 447.531 4.547 30 40 IJEB COC(=O)c1ccc(/N=C2/S/C(=C\c3cc(C)n(-c4cccnc4)c3C)C(=O)N2C)cc1 8438760 BKQJLAWKMNQSHT-JFDXAFBFSA-N 446.532 4.510 30 40 IJEB CN(c1ccccc1)S(=O)(=O)c1cccc(NC(=O)Nc2ccc(Cl)cc2C#N)c1 8693943 ODJSPBNNBQVEHM-UHFFFAOYSA-N 440.912 4.681 30 40 IJEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN1CCOCC1 20410654 NEHOOTOVVLNUDJ-CWMWJYQDSA-N 429.601 4.996 30 40 IJEB biogenic C=CCn1c(SCc2nc(-c3ccco3)no2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 24833472 XPHAHTSMPXIINS-GFCCVEGCSA-N 440.550 4.704 30 40 IJEB C=CCOc1ccc(Cl)cc1/C=C1/C(=N)N2N=C(c3cccc(C)c3)SC2=NC1=O 41076692 AMURUGSTCRNQRU-XKVLWOBQSA-N 436.924 4.881 30 40 IJEB N#CCOc1ccc([C@@H]2Nc3c(C(=O)O)cc(Br)cc3[C@@H]3C=CC[C@@H]32)cc1 58928863 UUJQPUDJUGYPGL-GJYPPUQNSA-N 425.282 4.876 30 40 IJEB Oc1c(/C=N/CCCn2ccnc2)c(-c2ccccc2)nn1-c1nc2ccccc2s1 101875977 DKTQZVGUFYQSGA-BUVRLJJBSA-N 428.521 4.560 30 40 IJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)cc3Cl)o1)[C@H]1C=C[C@H]2C12CC2 408725169 JQYSGINJDZVUJZ-VRKIRTPKSA-N 427.287 4.785 30 40 IJEB O=S(=O)(N/N=C/c1cc(Cl)cc(Cl)c1OCc1ccccc1)c1ccccc1 408878718 BLRXPUUNGJICTO-YDZHTSKRSA-N 435.332 4.885 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cc(Cl)ccc3Cl)C(=O)[C@H]12 1501958 XEQXCYZIGYXNMC-NFJKTXFASA-N 448.305 4.743 30 40 IJEB biogenic COc1ccc(-c2nc3n(n2)[C@@H](c2ccccc2OC)C2=C(CC(C)(C)CC2=O)N3)cc1 9731763 JPAUCXXOHMLOSD-QFIPXVFZSA-N 430.508 4.620 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2nnc(NC3CC3)s2)n(C2CCCCC2)c1C 13114647 ABKHBLACZFAWEW-UHFFFAOYSA-N 430.603 4.638 30 40 IJEB Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2nc(-c3ccccc3)oc2O)cc1 16310590 ZSFWTOKBONBBEI-BUVRLJJBSA-N 433.489 4.907 30 40 IJEB CC1=C(C(=O)N2CCCCC2)[C@H](c2cc(Br)ccc2F)C2=C(CCCC2=O)N1 19645664 FBOMASOLOGTKGD-FQEVSTJZSA-N 447.348 4.569 30 40 IJEB COc1cc(F)c(S(=O)(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC 26528102 WIWIMBLJCJUTMY-UHFFFAOYSA-N 447.328 4.681 30 40 IJEB COc1ccc(NC(=O)CSc2nc(-c3ccc(C)cc3)ccc2C#N)c([N+](=O)[O-])c1 33011159 VYFAVKYYZRUCEG-UHFFFAOYSA-N 434.477 4.576 30 40 IJEB COc1ccc(Cc2n[nH]c(/N=C(\O)[C@@H](C)c3ccc(C[C@@H]4CCCC4=O)cc3)n2)cc1 95474411 KSCVBQPYVVREBW-JXFKEZNVSA-N 432.524 4.708 30 40 IJEB O=C(CSc1ccc(/N=C/c2cccnc2Cl)cc1)Nc1ccc2c(c1)OCCO2 215723678 FWRKJQWSPFSUQP-DHRITJCHSA-N 439.924 4.988 30 40 IJEB Cc1cc(Br)ccc1/N=C\c1cc(Br)c(N2CCOCC2)o1 408856647 QRYGHUZRCWNHIS-GRSHGNNSSA-N 428.124 4.700 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OC)ccc2ccccc12 409278526 FWLAHCJCGMQBJT-UHFFFAOYSA-N 436.309 4.765 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 409362311 UCCHKMBIWATOBF-UHFFFAOYSA-N 440.286 4.870 30 40 IJEB Cc1oc(-c2ccccc2)nc1C(=O)OCC(=O)Nc1sc2c(c1C#N)CCCCC2 3441290 FDPONTSQIMQVOZ-UHFFFAOYSA-N 435.505 4.648 30 40 IJEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccc(F)cc2)C1=O 4869696 PXVASMBNOOQXDT-NWQMYXJQSA-N 426.561 4.916 30 40 IJEB Cn1nc(C(F)(F)F)c(C(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1C(F)(F)F 72308014 VQUQMISENPQJJO-UHFFFAOYSA-N 438.328 4.973 30 40 IJEB CCOC(=O)c1ccc(/N=C\c2ccc(OC(=O)c3ccccc3OC(C)=O)cc2)cc1 100846220 KHBSWWHYSRSHAX-QQXSKIMKSA-N 431.444 4.758 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1 102696096 KFBDUFQJFUDAOZ-MRJHHRETSA-N 436.439 4.537 30 40 IJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102933378 YQRGWDXYTJCPNT-SBXHHDGASA-N 442.515 4.801 30 40 IJEB FC(F)(F)C(F)(OC(F)(F)[C@@](F)(Cl)I)C(F)(F)F 103539183 QQZFVLFYMUODCG-REOHCLBHSA-N 428.391 4.683 30 40 IJEB 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(-c2ccc(Cl)c(Cl)c2)o1 239090976 HNTJFVNJZYXPAF-IOKXVFATSA-N 427.287 4.640 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)c1 302767652 OLRGXKXIGAMLAF-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB CC(C)COc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1Br 408602361 MWCJEYXVKVANDO-DJKKODMXSA-N 437.250 4.746 30 40 IJEB Oc1c(Cl)cc(Cl)cc1/C=N/N=c1nc(O)c2ccccc2n1-c1ccccc1 408730813 HZNIHOYMWPKJIC-WYMPLXKRSA-N 425.275 4.678 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(Br)ccc2OCc2ccc(Cl)cc2)C1=O 409122632 AJQITCGKHDUIQS-GZTJUZNOSA-N 447.716 4.760 30 40 IJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)nnc1-c1ccccc1 2630575 RDSMCDCNZKJAJL-AWEZNQCLSA-N 437.594 4.754 30 40 IJEB N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc5ccccc5c4)c(=O)n2C3)cc1 4237088 WTUAKVRYCSWZBD-NBGIEHNGSA-N 445.522 4.800 30 40 IJEB biogenic,in-vitro CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc4c(cc3Br)OCO4)S2)cc1 9323752 RDGWJYUABVTWBY-CAOOACKPSA-N 431.311 4.632 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9380278 JCJDIPRXMQAIOC-OAQYLSRUSA-N 432.407 4.825 30 40 IJEB CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(N(C)C)cc1 9524334 FNVLSKCPTADKJF-SFHVURJKSA-N 438.597 4.539 30 40 IJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)Nc1ccc(CC)cc1 14117862 AXZMFKBOMUAAEZ-UHFFFAOYSA-N 436.581 4.953 30 40 IJEB COc1cc(-c2nc3ccccn3c2/N=C/c2cc(OC)c3oc(=O)sc3c2)ccc1O 16196045 MZIPPZKMVVPXLK-WYMPLXKRSA-N 447.472 4.643 30 40 IJEB Cc1ccc(-c2c[n+](CC(=O)Nc3nc(-c4ccc(F)cc4)cs3)c3n2CCC3)cc1 17209619 PDZSBYQMTGBASS-UHFFFAOYSA-O 433.532 4.599 30 40 IJEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 19314573 RLXRHIKCZVKGSF-QHCPKHFHSA-N 437.536 4.895 30 40 IJEB COc1ccc([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c(OC)c1 21660497 HBRQNPVFCOIJLO-NPMXOYFQSA-N 432.476 4.664 30 40 IJEB COC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)[C@H](C(=O)c2ccccc2)N2C=Cc3ccccc3[C@@H]21 35369283 ZAPGXAOOUHCFON-PAXQOXJBSA-N 434.495 4.746 30 40 IJEB CCOC(=O)/C(=C\Nc1ccc(F)cc1)C(=O)c1cc([N+](=O)[O-])c(Cl)cc1Cl 100710791 GJZYHYACPXPQHZ-LCYFTJDESA-N 427.215 4.783 30 40 IJEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1ccc(F)c(Cl)c1 206589489 VUKCCFWUEPCRKK-KSFYIVLOSA-N 432.875 4.816 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccccc3I)S2)c(C)c1 408550067 DENKCVRHTHFNLI-YBEGLDIGSA-N 434.302 4.800 30 40 IJEB Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(SCc2ccc(C#N)cc2)s1 3332106 NGVJHZSPORXIEW-UHFFFAOYSA-N 433.518 4.918 30 40 IJEB N#Cc1c(O)nc(SCC(=O)Nc2nc(-c3ccccc3)cs2)nc1-c1ccccc1 3669476 BVWCTULSOUSAFE-UHFFFAOYSA-N 445.529 4.575 30 40 IJEB CCC[C@@H]1S/C(=N/N=C/c2ccc(OC)cc2OC)N(Cc2ccccc2C)C1=O 4889147 YWKPFGGYDKUEGK-HVAUEGPVSA-N 425.554 4.646 30 40 IJEB CCOc1cc(/C=C2/S/C(=N/c3ccccc3)N(C)C2=O)cc(Br)c1O 8451996 XBXLMFFUVKCVPS-XKOOYEHJSA-N 433.327 4.787 30 40 IJEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\c2cc(OC)ccc2OC)C3=O)cc1 8917725 ZSNQCUYHYDJPHU-MXAYSNPKSA-N 446.455 4.590 30 40 IJEB biogenic CC(=O)[C@@H]1[C@@H](c2cc(Br)ccc2F)C(C#N)(C#N)[C@H]2C=Cc3ccccc3N12 8934614 LGADJYVVHLQCHC-NJDAHSKKSA-N 436.284 4.579 30 40 IJEB CC(C)CCn1c(SCC(=O)Nc2sccc2C#N)nc2cc(Cl)ccc2c1=O 9112671 YLMALKHWVZVREK-UHFFFAOYSA-N 446.985 4.760 30 40 IJEB CC(C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(N(C)C)cc1 9524327 OHWQMJYNIWKMCR-GOSISDBHSA-N 438.597 4.537 30 40 IJEB COc1ccnc(Oc2ccccc2)c1C(=O)/N=C\NOCc1ccc(F)cc1Cl 13142238 WVDWBQCMBSGFFS-UHFFFAOYSA-N 429.835 4.565 30 40 IJEB COc1ccc(C(=O)C2=CN(c3cccc(Cl)c3)c3ccccc3S2(=O)=O)cc1 32984205 FMQGVKLVCFCRBN-UHFFFAOYSA-N 425.893 4.998 30 40 IJEB N#CC(C#N)=c1ccc2c(c1)[N+]1=C(c3ccccc3)[CH-][C@@H](c3ccccc3)[C@H]3CCCC[C@]31N=2 59808014 OTRFRNNIWWWYJW-LUXHBGHRSA-N 440.550 4.539 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(F)cc2)cc1 78547281 OLHQUBOMOKKARN-QFIPXVFZSA-N 441.499 4.618 30 40 IJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3F)ccc2O1 102735382 STAWKSGLCMVKCJ-YMMFOPJESA-N 443.474 4.771 30 40 IJEB O=C(O)COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(Cc3ccccc3)C2=O)cc1 215644083 LNVPGDQMBBJVNO-JUMVDPBBSA-N 444.512 4.954 30 40 IJEB COc1ccc(Br)cc1/C=C1/SC(=Nc2ccc([N+](=O)[O-])cc2C)NC1=O 408754384 TZCCTVGFKFBOQQ-CXUHLZMHSA-N 448.298 4.566 30 40 IJEB C#CCOc1c(Br)cc(/C=C2\C(=O)N(CCC)c3ccccc32)cc1OC 409109891 NJKPCVCWWGAQEG-ATVHPVEESA-N 426.310 4.767 30 40 IJEB C=CCN1C(=O)/C(=C/c2cc(OC)c(OCc3ccccc3)cc2[N+](=O)[O-])SC1=S 409214153 WPYZQBPYZWRESV-ODLFYWEKSA-N 442.518 4.570 30 40 IJEB C=CCN1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2cccnc2)CCCC3)c2ccccc21 409387537 IXWUKBYJINNQMF-XAYXJRQQSA-N 442.544 4.928 30 40 IJEB COC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1cccc(Cl)c1Cl 1010093 OMFSGSKKHLAFOP-UGSOOPFHSA-N 444.314 4.851 30 40 IJEB C=CCOc1ccc([C@@H]2Oc3nc(SCC)nnc3-c3ccccc3N2C(C)=O)cc1 3640747 ZNEQKTQJJYQWCK-QFIPXVFZSA-N 434.521 4.660 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(OC)cc(OC)c2)nnc1-c1cccc(Cl)c1 9480033 IVJVWABYAIJOOV-UHFFFAOYSA-N 444.944 4.533 30 40 IJEB Cc1ccc(N(CCC#N)C(=O)CSC2=N[C@@H](C(C)C)C(=O)N2c2ccc(C)cc2)cc1 13134062 FNZYLEDKEKTLDH-QHCPKHFHSA-N 448.592 4.711 30 40 IJEB COc1ccc(-c2cc(-c3ccccc3)nc(SCCN3CCOCC3)c2C#N)cc1 19891796 GCLZLVBDRCDZLH-UHFFFAOYSA-N 431.561 4.720 30 40 IJEB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)Nc3ccc(CC#N)cc3)c2)cc1 20460913 XEBQXYNMYYVWRO-UHFFFAOYSA-N 439.924 4.768 30 40 IJEB CCc1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nnc(SC)s2)cc1 102677746 MUMWHGALAYFGQK-DPEHCCBOSA-N 443.575 4.510 30 40 IJEB COc1ccc(-c2csc(C3=C(O)CN(/N=C/c4c[nH]c5ccccc45)C3=N)n2)cc1 102729268 QKXLGVQPBAAMJA-DEDDAGERSA-N 429.505 4.896 30 40 IJEB CCOC(=O)CC1=Nc2c(C#N)c3ccccn3c2/C(=N/c2ccc(OC)cc2)SC1 103844388 ICEMDLSSPDWDQR-RWEWTDSWSA-N 432.505 4.670 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1OC 104085677 CZKLIHOYSKHTFD-SBXHHDGASA-N 443.499 4.634 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(Cl)c(O)c(OCC)c1 408841537 JNUMVPJMVOXZCY-LJQANCHMSA-N 439.895 4.576 30 40 IJEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)cc(Br)c3O)S2)cc1 408960160 CSUGLCYNOISOFX-VGOFMYFVSA-N 439.718 4.708 30 40 IJEB CC(C)OC(=O)COc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1 409306121 PFSWHZVXRRVELY-UHFFFAOYSA-N 447.535 4.657 30 40 IJEB COc1ccc(C(=O)O/N=C(/c2ccc(OC)cc2)[C@@H]2C[C@H]2c2ccc3c(c2)OCO3)cc1 8857129 JZUFUKPTMPEVPI-XEDPCRHCSA-N 445.471 4.797 30 40 IJEB CC(=O)c1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)S2)cc1 9323746 IHBNLHWZEKMEAU-UDWIEESQSA-N 432.457 4.739 30 40 IJEB COc1cc(OC)cc(-c2nc3n(n2)[C@@H](c2cccc(C)c2)C2=C(CC(C)(C)CC2=O)N3)c1 12377953 MVXJYAKLMICVSB-QHCPKHFHSA-N 444.535 4.929 30 40 IJEB CSc1nsc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(Cl)cc2)n1 12524801 XWVJZBAOSUESID-HNNXBMFYSA-N 443.937 4.696 30 40 IJEB C#CC(CC)(CC)NC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1C1CCCC1 12817546 HICGMQFDNNLJQX-UHFFFAOYSA-N 431.627 4.590 30 40 IJEB COc1ccccc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc2C1=O 13653627 KZGQIIARGVDVPX-MTJSOVHGSA-N 442.876 4.733 30 40 IJEB COc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3)NC2=O)c(Br)cc1O 15932002 QYZHBTJKIIHZEW-CHHVJCJISA-N 439.718 4.708 30 40 IJEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 19228306 CWHOIMYCJBRIGY-XMMPIXPASA-N 445.515 4.763 30 40 IJEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3CN3CCCCCC3)C1=O)cn2C 28182428 XQEGIQXNSJOPGI-CFRMEGHHSA-N 432.520 4.885 30 40 IJEB COc1cc(Br)c(/C=C/C(=O)c2nnn(-c3ccc(C)cc3)c2C)cc1OC 40157939 LAMCRGFMWQXJBO-JXMROGBWSA-N 442.313 4.560 30 40 IJEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1OC(C)C 408931319 JXNJTDGQTZFPDI-OEAKJJBVSA-N 433.346 4.832 30 40 IJEB C=C(CCC(=O)O)[C@@H]1C[C@H](O)[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3 1534690788 HWOMUBPXMLHCPP-GYKQHTTKSA-N 442.596 4.876 30 40 IJEB C=CCn1c(NC(=O)c2cccc(Br)c2)c(C#N)c2nc3ccccc3nc21 1278426 VFDJAUHUKVISIJ-UHFFFAOYSA-N 432.281 4.657 30 40 IJEB COc1ccc(OC)c(NC(=O)CCCC(=O)[C@H](C#N)c2c(Cl)cccc2Cl)c1 1613964 NUJRWHRYJITYOR-AWEZNQCLSA-N 435.307 4.996 30 40 IJEB COC(COS(=O)(=O)c1ccc(Br)cc1)(c1ccccc1)c1ccccc1 1765900 HIJXRFFKZNDRBT-UHFFFAOYSA-N 447.350 4.745 30 40 IJEB CC1=C(C(=O)OCCOc2ccccc2)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N1 2774757 XFSLFKJRAZIXOM-QHCPKHFHSA-N 437.923 4.930 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(C)nn2-c2ccccc2)nnc1C1CCCCC1 4144463 SHVONYRICFKNNU-UHFFFAOYSA-N 436.585 4.737 30 40 IJEB N#Cc1ccc(F)c(CSc2nnc(CN3CCCCC3)n2-c2ccc(F)cc2)c1 11228923 VWKOPRKJWWBGNS-UHFFFAOYSA-N 425.508 4.695 30 40 IJEB CCC(=O)NC(=S)Nc1ccc(/N=C/c2cc(Cl)cc(Br)c2O)cc1 19632559 MEYQMNBBOFDLQU-AWQFTUOYSA-N 440.750 4.782 30 40 IJEB N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1NC[C@@H]1CCCO1 33324443 NUQLSVGEZZOSBT-HNNXBMFYSA-N 444.285 4.739 30 40 IJEB O[C@H]1OCCC[C@@H]1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 68568616 INPBQMFNNZOWOC-WHFBIAKZSA-N 436.620 4.740 30 40 IJEB biogenic O=C1C[C@@H](c2ccccc2OCc2ccccc2F)C2=C(O1)C(=O)c1ccccc1C2=O 101601226 UVMWVUOVLGSCLB-IBGZPJMESA-N 428.415 4.769 30 40 IJEB Cc1cccc(C)c1N(Cc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1)S(C)(=O)=O 222385200 YTHWRBQCABMFMV-UHFFFAOYSA-N 447.560 4.588 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1cc(Cl)c(OCc2ccccc2)c(Cl)c1 409401762 CADXEBOWTSNGHG-CPLUKWAASA-N 441.314 4.713 30 40 IJEB C[C@@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ccc(C#N)c(Cl)c1 14183312 ARLVFDKUSVSKRL-GFCCVEGCSA-N 443.985 4.910 30 40 IJEB CCOc1cc(/C=N\Nc2nc(C)cc(COC)c2C#N)ccc1OCc1cccc(F)c1 32115730 TXVNLVYGQSBXEF-MUXKCCDJSA-N 448.498 4.971 30 40 IJEB Cc1ccc(CNc2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(C)cc2)cc1 32828919 YNPLCUPAHMMKDP-QHCPKHFHSA-N 442.544 4.897 30 40 IJEB CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/Nc1sc2c(c1C#N)CCC2 101122308 POZFDYBFLZMKMG-MHWRWJLKSA-N 427.327 4.589 30 40 IJEB Cc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(F)cc3s2)cc1 102539677 RSYLTSMMKYXRIT-WOOAAIBNSA-N 434.448 4.963 30 40 IJEB CCCCOc1ccc([C@H]2/C(=C(\O)c3ccc(C)o3)C(=O)C(=O)N2c2cc(C)on2)cc1 102891670 MQCUWRSWRQLYLR-MRJHHRETSA-N 436.464 4.690 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccc(Cl)cc2)c2ccccc12 107903270 HHHLVLMCXZMLSB-ALZYZBIASA-N 443.934 4.874 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1Cl 408802957 JPTQOWVSORQVED-OQLLNIDSSA-N 431.275 4.533 30 40 IJEB CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1OCc1ccccc1C#N 408813311 QPBVJHVQEKIKOC-ZDLGFXPLSA-N 428.897 4.855 30 40 IJEB COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409306715 QPPYLHOSFDJOMR-UHFFFAOYSA-N 425.444 4.709 30 40 IJEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccccc1OC 409360098 KPCXYVYNWUAXJO-UHFFFAOYSA-N 440.594 4.637 30 40 IJEB Cc1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(C)n1-c1cccc(Cl)c1Cl 409405889 IRNHKYLXQUTMLE-KODHJQJWSA-N 428.319 4.542 30 40 IJEB N#Cc1cccc(NC(=O)CSc2nnc(-c3cccs3)n2Cc2ccccc2)c1 3465738 IFSJLCWXQGUWGV-UHFFFAOYSA-N 431.546 4.657 30 40 IJEB CCOc1ccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1 6196394 OFFPDCGJKUQLPN-DEOSSOPVSA-N 432.520 4.701 30 40 IJEB CCCCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2/N=C/c1ccco1 8690135 DTXKGGUKFLTTET-MFKUBSTISA-N 428.496 4.658 30 40 IJEB Cc1cccc(NC(=S)N/C(=N/S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2)c1 12523979 ILOHERIJFBSBFA-UHFFFAOYSA-N 443.981 4.771 30 40 IJEB CCCSc1nc(N)c2c(n1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc([N+](=O)[O-])cc1 44973526 FKAAFVDHIIKHIU-INIZCTEOSA-N 439.541 4.670 30 40 IJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3cccc(Cl)c3)ccc2O1 102771258 JBVYEZXSXVCQOM-PMLJWHLSSA-N 449.890 4.878 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1 102930739 KFIAOMMIUNWASG-SBXHHDGASA-N 442.515 4.801 30 40 IJEB Cc1cc(/C=N/c2ccc(Cl)c([N+](=O)[O-])c2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 408847623 NTQMJFHFKBWLPZ-AUEPDCJTSA-N 441.827 4.803 30 40 IJEB CCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)SC1=Nc1ccc(Br)cc1 408962329 HKXPMPICTRRIAZ-UDIJICLVSA-N 448.298 4.687 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)nnc1-c1ccccc1OC 6077050 MISXHGDMBRNGFM-FAJBIJEISA-N 428.602 4.561 30 40 IJEB CCc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(SC)s2)cc1 9446994 XZDFHKITMDFRAG-HNNXBMFYSA-N 443.575 4.667 30 40 IJEB COc1ccc(/C=C/C(=O)c2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)cc1OC 11868061 SAOPYPWRLFJESF-LFYBBSHMSA-N 448.471 4.836 30 40 IJEB biogenic C=CCn1c(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)nnc1C1CCCCC1 13014051 CQZANVRIVXKDQS-HNNXBMFYSA-N 430.574 4.607 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccccc1OC 13723413 WATVPTXXPIFEAU-UHFFFAOYSA-N 438.549 4.693 30 40 IJEB COc1ccc([C@H]2CCCN2CC(=O)Nc2sc3c(c2C#N)CCCCC3)c(OC)c1 15518715 IHAZQFCTUXNKOD-HXUWFJFHSA-N 439.581 4.681 30 40 IJEB C=CCOc1c(I)cc(CNc2ccc(OC)cc2)cc1OCC 409117474 NVDLUJRHMNYGIU-UHFFFAOYSA-N 439.293 4.875 30 40 IJEB C=CCc1cc(C=Nn2c(O)nc3ccccc3c2=O)cc(OCC)c1OCC(C)(C)C 409345404 IGXSMHYLYVPWQB-UHFFFAOYSA-N 435.524 4.536 30 40 IJEB C=C(C)COc1ccccc1/C=C1\N=C(c2cccc(I)c2)OC1=O 651619 UXAKUPODNPKHEI-BOPFTXTBSA-N 445.256 4.591 30 40 IJEB N#CCCN(C(=O)CSc1nc(-c2cccs2)n[nH]1)c1cccc(C(F)(F)F)c1 2654572 IMOGZDXBUHRVMW-UHFFFAOYSA-N 437.472 4.591 30 40 IJEB Cc1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCCn2ccnc2)cc1 4019664 AXGIAISOBCDDTP-HSZRJFAPSA-N 441.487 4.606 30 40 IJEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)c(OC)c1 6924578 NIFLZFJAWWQFIY-JOCHJYFZSA-N 448.548 4.610 30 40 IJEB O=[N+]([O-])c1cccc(-c2ccc(/C=N/Nc3ccc(I)cc3)o2)c1 9262018 DIXUSYGUVDIXND-YBFXNURJSA-N 433.205 4.905 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1OC 9295637 XSUVWHVHGOALLA-DEDYPNTBSA-N 427.547 4.670 30 40 IJEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccc(F)cc2)C1=O 9320202 ZYWNHJSLAHQRFL-IZNZCJHFSA-N 443.544 4.867 30 40 IJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccc(OCc3ccccc3)cc1)n1ncnc1N2 9484235 DOCTXOQVILBHJS-UQBPGWFLSA-N 438.487 4.866 30 40 IJEB C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1cnn(Cc2ccccc2)c1 9728227 HUNPQKXSUHRVPL-GOSISDBHSA-N 447.608 4.592 30 40 IJEB C=CCc1cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc(OCC)c1O 13942444 AEGVHIMLSMGTFD-RAFWRMIMSA-N 438.549 4.770 30 40 IJEB N#C[C@H]1C(N)=Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2 33905212 CPEXJVDFMKPEIQ-ZDUSSCGKSA-N 443.370 4.668 30 40 IJEB CCCOc1c(Br)cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc1OC 34745114 OZVPXSOKLFNCKV-UUYOSTAYSA-N 435.318 4.544 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102878057 ACZBLHXKIFAVBZ-NHFXJNLRSA-N 434.517 4.703 30 40 IJEB C=CCn1c(-c2ccc(Br)cc2)csc1=NS(=O)(=O)c1ccc(C)cc1 245241995 VWTFFWZFEJWGGJ-UHFFFAOYSA-N 449.395 4.763 30 40 IJEB C#CCOc1c(CC=C)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409402259 GUYGODPYIKXKCL-UHFFFAOYSA-N 449.510 4.695 30 40 IJEB C[C@H]1C[C@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)N[C@@H](C)c2ccccc2)C1 4981577 QUJKLQMUQPLXGG-VNYTWHDVSA-N 427.552 4.597 30 40 IJEB O=C1CCCC2=C1[C@H](c1cccc(O)c1)n1nc(-c3ccc(Cl)cc3Cl)nc1N2 9638118 GOIYLZACWXTRMK-IBGZPJMESA-N 427.291 4.980 30 40 IJEB C=CCn1c(=S)[nH]c2cc(C(=O)NCC(c3ccccc3)c3ccccc3)ccc2c1=O 12511060 SMYASBJHFUMUOB-UHFFFAOYSA-N 441.556 4.807 30 40 IJEB N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)c2csc(-c3ccc(Cl)cc3)n2)CC1 16172281 SRRJBBCSSCJQKP-FQEVSTJZSA-N 440.931 4.625 30 40 IJEB C=CCOc1c(Cl)cc(CNn2c(-c3ccccc3OC)n[nH]c2=S)cc1OC 22111391 GHWXAZBKNHHWMB-UHFFFAOYSA-N 432.933 4.587 30 40 IJEB CC(=O)c1cccc(NC(=O)N2CCCN(c3nc4cc(C)c(C)cc4cc3C#N)CC2)c1 35313838 XQDXMBWTEVPVIJ-UHFFFAOYSA-N 441.535 4.670 30 40 IJEB C#CCOc1ccc(Br)cc1/C=C(\Sc1nc2ccccc2[nH]1)C(=O)O 408632625 FXBQYHUAKZSPGY-BOPFTXTBSA-N 429.295 4.555 30 40 IJEB CCCCn1c(NS(=O)(=O)c2ccc(Cl)cc2)c(C#N)c2nc3ccccc3nc21 9057766 ZFSTYMOHKLZUJA-UHFFFAOYSA-N 439.928 4.710 30 40 IJEB O=C1CCCC2=C1[C@H](c1cccc([N+](=O)[O-])c1)n1nc(SCc3ccccc3)nc1N2 9347823 ZSNKCMHFBHMHLQ-FQEVSTJZSA-N 433.493 4.501 30 40 IJEB O=[N+]([O-])c1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/Nc2ccccc2)cc1 14922556 UXFHEDDANZZMRB-LFVJCYFKSA-N 447.472 4.962 30 40 IJEB CCc1nnc([C@H]2C(=N)S/C(=C\c3cc(C)n(-c4ccc(OC)cc4)c3C)C2=O)s1 33650875 FCNJUFRUEISXCY-VHRZHEQLSA-N 438.578 4.935 30 40 IJEB CN1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)S/C1=N\c1cccc(C(=O)O)c1 35656820 LXZUJRWZNYCGDI-FFXWWKDOSA-N 449.444 4.787 30 40 IJEB C[C@H](C#CC(=O)N(c1ccccc1)c1ccccc1)OC(=O)/C=C/C1=CCC[C@@H]([N+](=O)[O-])C1 200637488 DBVXCYXESDPNAF-MOVXWSOKSA-N 444.487 4.598 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2ccccn2)CC1 257232266 GKBPNFSIGMFSTR-UHFFFAOYSA-N 425.576 4.876 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)cc1OCC 408874343 BJXJRNCTSUZEHA-PDGQHHTCSA-N 430.888 4.781 30 40 IJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N/c1nc2ccccc2s1 8964401 RASGEEZJJFCXBF-JJEKXKKKSA-N 436.562 4.751 30 40 IJEB O=C(C1=C(O)C(=O)N(c2ccccn2)[C@@H]1c1ccccc1)c1ccc(Br)cc1 9243330 XGCKEIQFNXBTDG-LJQANCHMSA-N 435.277 4.627 30 40 IJEB CCn1c(S[C@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccco1 9789274 NJQMIXCVDIVGSU-CYBMUJFWSA-N 441.582 4.879 30 40 IJEB CCc1ccc(-c2nc(C)c(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)s2)cc1 12980821 YZECZANGKDHWNB-UHFFFAOYSA-N 430.577 4.511 30 40 IJEB COc1ccc(-c2nnc(S[C@@H](C#N)Cc3ccc(C)cc3)n2C[C@@H]2CCCO2)cc1 13016477 RTRGFLLDFZINMG-FCHUYYIVSA-N 434.565 4.668 30 40 IJEB Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)C[C@@H](C)C2)cc1C 13778878 ZFUCVVYPWWBTFS-SEPYTNNBSA-N 448.592 4.768 30 40 IJEB CCOc1ccc2nc(NCCNC(=O)Nc3ccccc3C(F)(F)F)c(C#N)cc2c1 35311780 PNGVZFWUSZINJT-UHFFFAOYSA-N 443.429 4.758 30 40 IJEB CCNC(=S)N/N=C/c1cc(Br)ccc1OCc1cccc2ccccc12 59535965 DPJZPTHATOSFSS-ZMOGYAJESA-N 442.382 4.999 30 40 IJEB C[C@H](C(=O)Nc1sccc1C#N)n1nc(C(F)(F)F)c(Br)c1C1CC1 2782200 CFCSKRWYRVBCNX-SSDOTTSWSA-N 433.253 4.675 30 40 IJEB CCOc1cc(Br)c(Br)c(/C=N/c2ccc(C(=O)O)cc2)c1O 3141837 WCLKPXLBLMXFBM-UFWORHAWSA-N 443.091 4.765 30 40 IJEB C=CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OCCC)c(OC)c1 4066579 GTMHBRQQESUKRP-QHCPKHFHSA-N 439.552 4.817 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 8738648 VNQDKVSOLYWHFS-QHCPKHFHSA-N 444.487 4.660 30 40 IJEB COc1cccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)c1 9065433 CYFNADYJCIYAFD-NRFANRHFSA-N 434.879 4.522 30 40 IJEB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccc(Cl)cc1 9072150 QTCAHXDEXBKFQJ-UHFFFAOYSA-N 432.336 4.874 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(OCC)cc2)c1 9631880 ZQDNMJQKUJXAND-UHFFFAOYSA-N 436.533 4.719 30 40 IJEB COc1ccc(C)cc1N/C=C1/C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O 20575658 BCGZZRAGJBEIBJ-MOSHPQCFSA-N 440.546 4.551 30 40 IJEB Cc1c(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c2ccccc2n1Cc1ccc(F)cc1 408592530 YZNANVONRCDKRJ-MTQDOLIESA-N 441.506 4.668 30 40 IJEB CCOc1c(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc(Br)cc1OC 409031896 BGXDQLLGNHDZEU-GEVRCRHISA-N 441.141 4.570 30 40 IJEB Cc1cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)c(C)n1-c1cccc(C(=O)O)c1 409034787 OKZSIRSTLZRIOX-JAHAZDFLSA-N 425.304 4.506 30 40 IJEB CCOC(=O)c1cc(-c2ccc(/C=N\n3c(C)nc4ccccc4c3=O)o2)ccc1Cl 409214194 WUBTVGXKGZFJQD-MXAYSNPKSA-N 435.867 4.677 30 40 IJEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1C1CCCC1 409303838 IEFXBMURZVJFAJ-UHFFFAOYSA-N 427.346 4.883 30 40 IJEB C=CCn1c(CSCc2ccc(F)cc2)nnc1SCC(=O)NC1CCCCC1 409363725 VUYXYCGZHJUPOS-UHFFFAOYSA-N 434.606 4.578 30 40 IJEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1cccnc1)c1ccc(F)cc1 1414757 QSYZNKKRKUJYJO-QHCPKHFHSA-N 441.462 4.523 30 40 IJEB C#CCOc1ccc2ccccc2c1/C=C1\SC(Nc2ccc(C(=O)OC)cc2)=NC1=O 2076184 PAMGKVAIVQWUQG-JCMHNJIXSA-N 442.496 4.721 30 40 IJEB CN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1cc(Cl)ccc1Cl 13566884 IZGWGEJMTILDKV-VKWHMPGMSA-N 426.300 4.723 30 40 IJEB COc1ccc(C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(OC)cc2)cc1 26442355 GMPZKHFXBBBHJO-DARPEHSRSA-N 436.424 4.579 30 40 IJEB C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3ccccc3)c(OCC)c2)SC1=S 59514488 BTXQNMFAAKCMNZ-XMHGGMMESA-N 425.531 4.692 30 40 IJEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 102641988 FQBWXBMYQJLFMV-CDDRTKSISA-N 425.550 4.646 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(O)c(OC)cc5[C@@H]4C)[C@H]3C[C@@H]12 252694454 KWBZASDHYSHVQB-TWUCNHNTSA-N 425.569 4.634 30 40 IJEB biogenic O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1c[nH]c2ccccc12 408754451 UOZDYNCZCPNDTB-FRKPEAEDSA-N 443.282 4.730 30 40 IJEB COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)o1 409173019 KOHUUJANFZLCHS-CIAFOILYSA-N 444.468 4.841 30 40 IJEB COc1ccc(/N=C2\C(=O)N3c4c(cc(OC)cc42)C(CN2CCCCC2)=CC3(C)C)cc1 618256905 NOHHDZMIDOTIRT-COOPMVRXSA-N 445.563 4.833 30 40 IJEB CCOc1cccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c1 1531234243 PUZZAKWXAAXAQL-WQEJZQBCSA-N 428.330 4.953 30 40 IJEB COc1cc(OC)c(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc1Br 2189446 NFMZLFLFMHDDEH-NVMNQCDNSA-N 447.354 4.975 30 40 IJEB N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)cc1Cl 3349802 BJIAUFWJZSALOY-UHFFFAOYSA-N 427.892 4.675 30 40 IJEB COC(=O)C[C@@H]1S/C(=N/c2ccccc2Cl)N(CCc2c[nH]c3ccccc23)C1=O 8771177 HAGBHSXJFYPWKB-YPYXJLKGSA-N 441.940 4.559 30 40 IJEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccccc3Br)ccc21 8958781 VLILYYZVJWTERQ-UHFFFAOYSA-N 429.314 4.639 30 40 IJEB O=C1/C(=C/c2ccc(F)cc2)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21 13653688 CKKGWSFSWUVBPT-JAIQZWGSSA-N 430.840 4.863 30 40 IJEB N#Cc1ccccc1COc1ccccc1C(=S)N1CCN(Cc2ccccc2)CC1 33734408 UOQWEMIJNGUGGQ-UHFFFAOYSA-N 427.573 4.631 30 40 IJEB FC(F)(F)C(F)(F)C(F)(F)O[C@@](F)(/C=C/I)C(F)(F)F 95671175 PXYZPNZRASQXPV-GODVDRNPSA-N 437.974 4.970 30 40 IJEB COc1ccc(-n2c(N)c(C#N)s/c2=N\C(=N/c2ccccc2)c2ccc(C)cc2)cc1 101219454 VJBHNAZEAUXTGL-OYUJONNZSA-N 439.544 4.989 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1C 102713083 ZOGNAWSSXYUINL-YDJIHCHBSA-N 438.867 4.580 30 40 IJEB COc1cc([C@@H]2C3=C(O)CCCC3=Nc3sc4c(C)c(C#N)c(N)nc4c32)ccc1O 104156087 IGADKNPZGRASEF-QGZVFWFLSA-N 432.505 4.987 30 40 IJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(Cl)c(O)c(OC)c2)C1=O 409002930 QEOXEFKIUSSQJZ-WJDWOHSUSA-N 431.897 4.598 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@@H](C)Oc1ccccc1 13850496 XXQMMAGTJUMJRM-OAHLLOKOSA-N 428.945 4.988 30 40 IJEB Cc1ccccc1-n1c(C)nnc1SCC(=O)[C@H](C#N)c1nc(-c2ccccc2)cs1 32865514 WVPVHLOQUXJAME-SFHVURJKSA-N 445.573 4.976 30 40 IJEB COc1cc(OC)cc(N2C=C(C(=O)c3ccc(C)cc3C)S(=O)(=O)c3ccccc32)c1 32984259 OAVOVPYWGLSYJL-UHFFFAOYSA-N 449.528 4.970 30 40 IJEB O=C(CC1=C(c2ccc(F)cc2)CCC1=O)N[C@@H]1CCCc2c1cnn2Cc1ccccc1 72396280 WYZRWXYQDRONRB-XMMPIXPASA-N 443.522 4.771 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cn(Cc2cccc3ccccc23)c2ccccc12 112254432 YDVXNSZCHPQYGX-TVWLNKGGSA-N 445.522 4.984 30 40 IJEB O=[N+]([O-])c1cccc(CO/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c1 408588367 BKMDJIFJBRVEDO-CIAFOILYSA-N 438.352 4.754 30 40 IJEB C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)cc1 408681016 VRBRSTAYJFRGDG-UHFFFAOYSA-N 442.924 4.958 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(Cc4ccccc4)nc3c1[C@H]2c1ccccc1 2420697 AMCJDYSQXQWPRE-QFIPXVFZSA-N 436.515 4.883 30 40 IJEB N#CCn1c(CSc2nnc(-c3ccco3)n2C2CCCCC2)nc2ccccc2c1=O 8862340 KJGGGGBJFOTCES-UHFFFAOYSA-N 446.536 4.569 30 40 IJEB Cc1ccc(C(=O)Nc2cccc(/C=C(\C(=O)C(=O)O)c3ccc4ccccc4n3)c2)cc1 9636275 JMJNPSUTMGHFRE-JWGURIENSA-N 436.467 4.990 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2nc3ccccc3n2C)n(Cc2cccs2)c1C 9641315 OAODMJIBJNUSCM-UHFFFAOYSA-N 435.578 4.704 30 40 IJEB C[C@@H](Sc1nnc(Cc2ccccc2)o1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9910360 XKNPQPGWUAUNSK-CQSZACIVSA-N 438.578 4.982 30 40 IJEB Cc1cccc(-n2c(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)nc3ccccc3c2=O)c1C 10275385 JUOBKMDGDGAULK-CJAUYULYSA-N 448.592 4.538 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(O)c(OC)cc5[C@@H]4C)[C@H]3C[C@H]12 12896946 KWBZASDHYSHVQB-JJMAVDFTSA-N 425.569 4.634 30 40 IJEB biogenic COc1c2c(cc3c1[C@@H](C#CCOc1ccc4oc5ccccc5c4c1)N(C)CC3)OCO2 20113918 WWPZQSKNSFGYFB-OAQYLSRUSA-N 441.483 4.935 30 40 IJEB biogenic C=CCn1c(-c2ccccc2)c(NC(=O)OCC)s/c1=N/N=C/c1ccc(N(C)C)cc1 27024713 IXVJGRGGFFSAIZ-FDOXLDNKSA-N 449.580 4.972 30 40 IJEB 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(-c2ccc(Cl)cc2Cl)o1 100231511 KAVJCDIIBKZEAM-GEXUHJFRSA-N 427.287 4.640 30 40 IJEB Cc1ccc(-c2cc(C(F)(F)F)nc(N/N=C/c3ccn(CC(F)(F)F)n3)n2)s1 252506973 WEHBODWBGMODLX-HCGXMYGOSA-N 434.369 4.737 30 40 IJEB C=CCOc1c(Br)cc(/C=C2\NC(=O)N(C3CCCCC3)C2=O)cc1OCC 409092382 VEDYCBHBIPQKTA-ATVHPVEESA-N 449.345 4.638 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C\c2cn(CCOc3ccccc3)c3ccccc23)c([N+](=O)[O-])c1 409213157 SVEHJLWAIWKEPP-IWIPYMOSSA-N 445.435 4.983 30 40 IJEB Cc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)c(C)n1-c1ccc2c(c1)OCO2 409213324 ULPZUJHIUTXLJF-MACMYTRFSA-N 425.554 4.912 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Cl)c1 409314750 HDBJIQIQMHYQAO-LLVKDONJSA-N 434.721 4.914 30 40 IJEB COC(=O)C[C@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C/c1ccccc1OC)C3=O 1081801594 XCMQUERMTMMCBA-RONKMWSCSA-N 429.428 4.507 30 40 IJEB CC(C)CCOc1ccc(/C=N/N2C(=O)N[C@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 9386962 RQZBLBOSPYVVMO-SIBVSACJSA-N 445.466 4.514 30 40 IJEB CC(C)(C)c1ccc(-c2nnc(S)n2/N=C\c2cc(Br)ccc2O)cc1 13941012 ZCJSKXOSCPDSOI-NHDPSOOVSA-N 431.359 4.882 30 40 IJEB COc1ccc(-c2csc(C3=C(N)N(c4ccc(C(C)C)cc4)CC3=O)n2)cc1OC 18127581 BAHXZFUQLZILBD-UHFFFAOYSA-N 435.549 4.667 30 40 IJEB O=C(CN1CCN(c2ccccc2F)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 55087857 VHVSBNMFRZHSOX-UHFFFAOYSA-N 449.370 4.624 30 40 IJEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@@H](C)C(=O)OC 59409819 DCXYEWBJSCNEGI-NOPRJJHOSA-N 445.600 4.815 30 40 IJEB biogenic COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)c(Cl)c2)ccc1O 102522189 SFVKVNQDHBYUPI-HOGKFDNTSA-N 449.890 4.989 30 40 IJEB O=[N+]([O-])c1ccc(-c2ccc(/C=N\Nc3nc4ccccc4[nH]3)o2)c(Br)c1 408726504 TYTRMOWAKAPPBO-JMIUGGIZSA-N 426.230 4.940 30 40 IJEB CCCN1C(=O)/C(=C/c2ccc(OCC(=O)O)cc2)S/C1=N/c1ccc(Cl)cc1 409080656 NONWGAHRQSSASP-LMCHCYRTSA-N 430.913 4.817 30 40 IJEB COCc1cc(C)nc(N/N=C\c2cn(CCOc3ccccc3)c3ccccc23)c1C#N 409203799 YCKZYUVRUHJODM-NTFVMDSBSA-N 439.519 4.888 30 40 IJEB Cc1nc(Nc2ccc(C#N)nc2)cc(C2CCN(Cc3[nH]c4ccccc4c3C)CC2)n1 585294039 DCJHBKZYMZUBLG-UHFFFAOYSA-N 437.551 4.965 30 40 IJEB CCOc1cc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O 1531275183 CFPNITJANPLTGZ-GHONEHJGSA-N 444.329 4.659 30 40 IJEB C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2F)SC1=S 1181573 NRVIEPULZFXJQS-WQRHYEAKSA-N 430.482 4.700 30 40 IJEB C#CCN1C(=O)S/C(=C/c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C1=O 8722222 NODQKKZMUOKNDC-UDWIEESQSA-N 449.919 4.603 30 40 IJEB C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1sccc1C#N 9256742 LEYRGHDWZOYXKM-CQSZACIVSA-N 435.534 4.639 30 40 IJEB CCOc1cc(/C=N/N=C2/NC(=O)CS2)ccc1OCc1ccc(Cl)cc1Cl 12411615 BHPUBBLEANWHIO-LSFURLLWSA-N 438.336 4.524 30 40 IJEB Brc1cc2c(cc1/C=N/Nc1ncnc3sc4c(c13)CCCC4)OCO2 13306883 DBDHCCGCXLPMFT-QPJQQBGISA-N 431.315 4.507 30 40 IJEB Cc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O 20575771 YLITYTRUHYSRDV-UNOMPAQXSA-N 428.510 4.682 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)cc2)cc1OC 104078464 BAMRLDRIKVNSNG-ZHHPLPSFSA-N 429.472 4.639 30 40 IJEB COc1ccccc1[C@H]1C(C(=O)c2ccc(Cl)cc2)=C(O)C(=O)N1CCCOC(C)C 169948449 RVNBKPFHXOOIGM-NRFANRHFSA-N 443.927 4.742 30 40 IJEB COc1cc(Br)cc(/C=C2\SC(=Nc3cccc(C)c3C)NC2=O)c1O 408820670 ZEXANOAONNNCOW-PXNMLYILSA-N 433.327 4.672 30 40 IJEB C/N=C1/S/C(=C\c2cc(Br)c(OCc3ccccc3)c(OC)c2)C(=O)N1C 408856763 LJCXBUKQLPCUCK-XAEZOWLJSA-N 447.354 4.569 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(Cl)cc3)C(C)=C2C(=O)OC)cc1OC 408980827 YDKXFMNXGOIGHZ-UYRXBGFRSA-N 439.895 4.791 30 40 IJEB C[C@H]1CCc2c(sc(NC(=O)c3ccc(N4C(=O)c5ccccc5C4=O)cc3)c2C#N)C1 951160 QUPFQSDSYJQKRT-AWEZNQCLSA-N 441.512 4.797 30 40 IJEB C=CCN1C(=O)/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)SC1=S 6054111 FNPOROPNLFCQDB-UDWIEESQSA-N 435.530 4.985 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1ccc(Cl)cc1 9303792 BYJCJJDLDGGEDR-ZDUSSCGKSA-N 442.928 4.633 30 40 IJEB CCOc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1Cc1ccco1 9373335 ZXQMCOUEYUHWFX-TYGLDRHGSA-N 449.532 4.839 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccc(C)cc1 14082405 YGGNVGDIMQNHPS-UHFFFAOYSA-N 428.945 4.832 30 40 IJEB O=C(O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 20130747 OLGMQVCKFGLRFD-HXUWFJFHSA-N 433.847 4.821 30 40 IJEB N#Cc1nc(COc2ccc(Cl)cc2)oc1N1CCN(c2cccc(Cl)c2)CC1 26580389 MFWFLGIQXJRKQR-UHFFFAOYSA-N 429.307 4.759 30 40 IJEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@@H]3O[C@@]132 35363872 MGHKTKFVTLEAEQ-OOZCZYHYSA-N 441.999 4.955 30 40 IJEB biogenic N#C[C@@](F)(Br)C(F)(F)[C@@](F)(Br)[C@@](F)(Cl)C(F)(F)F 100957994 UYAKDDDHGRMLKH-NUNKFHFFSA-N 433.318 4.734 30 40 IJEB COc1c(Br)cc(/C=N/OCc2cccc([N+](=O)[O-])c2)cc1Br 408594604 UGKWTBJBZWPTGX-QGMBQPNBSA-N 444.079 4.679 30 40 IJEB O=C(NCc1ccccc1)c1c(/N=C\c2ccc(O)c([N+](=O)[O-])c2)sc2c1CCCC2 408785490 GLPHQKGCOSKMAB-QFEZKATASA-N 435.505 4.921 30 40 IJEB N#CCOc1ccccc1C=Nn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc2c1=O 409304321 JQMKZZLUNGKELM-UHFFFAOYSA-N 448.404 4.867 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2)cc1 8742476 SIAVOOYCTXTOSX-HSZRJFAPSA-N 428.488 4.649 30 40 IJEB O=C1CCCC2=C1[C@H](c1ccc(Br)cc1)c1c(nn(-c3ccccc3)c1O)N2 12348127 FRZKFQROIYGNJH-SFHVURJKSA-N 436.309 4.905 30 40 IJEB O=C1/C(=C/c2ccc(N3CCOCC3)cc2)CCC/C1=C\c1ccc(N2CCOCC2)cc1 16406455 XFUXWMFNOXVYNL-CTWPWMDCSA-N 444.575 4.580 30 40 IJEB C/C(=N/NS(=O)(=O)c1cc(Cl)ccc1Cl)c1cccc(NC(=O)C(C)(C)C)c1 19635496 OZFIWPPZCJBNBF-FMCGGJTJSA-N 442.368 4.681 30 40 IJEB COc1ccc([C@@H](CNc2oc(-c3ccc(Cl)cc3)nc2C#N)N(C)C)cc1OC 27990738 OQIKEEGAQXCCOE-GOSISDBHSA-N 426.904 4.599 30 40 IJEB Cc1ccc(NC(=O)CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(=O)[nH]2)cc1Cl 31773908 FMHBZBTWXBKNSS-UHFFFAOYSA-N 445.331 4.655 30 40 IJEB C=CCN1C(=O)[C@]2(CC(O)=Nc3c2cnn3-c2ccc(C)c(C)c2)c2cc(Cl)ccc21 32097436 DROAATOJVZSSSD-XMMPIXPASA-N 432.911 4.953 30 40 IJEB C=CCn1c(SCC(=O)Nc2nc3ccccc3s2)nnc1-c1ccccc1F 34762851 OGJCOHDATSWJFP-UHFFFAOYSA-N 425.514 4.611 30 40 IJEB CCOC(=O)c1ccc(/N=C\c2ccc(OCC(=O)Nc3ccccc3OC)cc2)cc1 100216219 GMSXPBUWWOLOIW-QQXSKIMKSA-N 432.476 4.640 30 40 IJEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1ccccc1I 207543512 DIFBUZWYBSUXAK-UWVJOHFNSA-N 435.143 4.664 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3cccc(C)c3)c(OCC)c2)C1=O 409133618 MQNUUEUCVYYLCA-XDHOZWIPSA-N 426.900 4.705 30 40 IJEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCCN2Cc2c(C)nn(C(C)C)c2C)n1 585295063 YVDWFSPCSQLGBR-DEOSSOPVSA-N 444.587 4.917 30 40 IJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@@H](c3ccsc3)CC(=O)O4)C2=O)cc1 1081801750 XDPCXWDGXPEYRK-OXNWSPOFSA-N 432.453 4.592 30 40 IJEB CCOC(=O)[C@@H](Cc1ccc(/N=C/c2ccc(C)cc2)cc1)N1C(=O)c2ccccc2C1=O 825194 JSMDSMYBMTWTLX-MRAZWZEMSA-N 440.499 4.516 30 40 IJEB N#Cc1ccc([C@H](c2nnnn2C2CCCC2)N2CCC(Cc3ccccc3)CC2)cc1 4968310 RLRWNJQOIRCHKJ-RUZDIDTESA-N 426.568 4.704 30 40 IJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(OC)cc2OC)cc1 9484091 NELPFJXVZVTUII-UPCLLVRISA-N 446.503 4.967 30 40 IJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O 9678979 OVSAHXHJZHKWBY-WJDWOHSUSA-N 430.869 4.792 30 40 IJEB CC(=O)c1cc(C#N)c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)nc1C 25252356 QXVOGDKDANGMMZ-UHFFFAOYSA-N 447.516 4.576 30 40 IJEB N#Cc1cccc(NC(=O)c2ccc(NC[C@H](O)c3ccc(Cl)cc3)c([N+](=O)[O-])c2)c1 32760721 XUDAEBHXSSXHES-NRFANRHFSA-N 436.855 4.518 30 40 IJEB Cc1ccc(C)c(OCc2nnc(SCc3c(C#N)c(C)nn3-c3ccccc3)o2)c1 45443259 GFDIPSYFEARAAW-UHFFFAOYSA-N 431.521 4.924 30 40 IJEB C=CCN(Cc1ccc(Cl)s1)C(=O)[C@@H](C)n1c(S)nnc1-c1cccs1 62579938 BFBPMNVHTXQRTE-LLVKDONJSA-N 425.004 4.786 30 40 IJEB COc1ccc(/N=C2/S[C@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2ccccc2)cc1 100143594 AUQLFDJUAJZFGP-GOTSBPSXSA-N 445.544 4.856 30 40 IJEB O=S(=O)(c1cc(/N=C/c2ccccc2F)ccc1N1CCCCC1)N1CCCCC1 100409863 AMYRYSZKJKXQNB-XIEYBQDHSA-N 429.561 4.741 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cccc(OCC(=O)Nc4ccccc4)c3)S2)cc1 408527278 BQYNIJCPWMNTSB-JCMHNJIXSA-N 443.528 4.904 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccccc2OC)cc1 9328508 LVVLFUAAMHPBQR-JOCHJYFZSA-N 448.475 4.563 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2F)cc1Cl 9350326 RBGJVPBRNGEWNY-IBGZPJMESA-N 442.830 4.567 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 9370582 OIVJVBMOAGIRCR-NRFANRHFSA-N 432.407 4.825 30 40 IJEB COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccc2)cc1 9846449 IRJIMRWPPNBRJL-YMVPSHTBSA-N 445.544 4.856 30 40 IJEB C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc4oc(=O)ccc4c3)c(=O)oc2c1C 12895988 IZZMXIYBVTXGBR-UHFFFAOYSA-N 445.471 4.652 30 40 IJEB biogenic C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1cc(F)ccc1C 14133360 XMNMRCHMMYZUJC-UHFFFAOYSA-N 426.517 4.530 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)C2CCCCC2)C1 19015747 XOGJOUXGOLTNSO-MUUNZHRXSA-N 445.607 4.782 30 40 IJEB CCCCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 27020956 PWPACRRTRPKNOR-WIYYLYMNSA-N 441.549 4.684 30 40 IJEB CCNC(=S)N/N=C/c1c(OCc2ccc(Br)cc2)ccc2ccccc12 33574434 YFMGLLUWARNQHI-ZMOGYAJESA-N 442.382 4.999 30 40 IJEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN[C@@H](c3cccs3)C(C)(C)C)nc12 40155525 KCRPFTQJROFQQL-SFHVURJKSA-N 439.610 4.762 30 40 IJEB COC(=O)c1ccccc1-c1ccc(/C=C/C(=O)c2ccc(N3CCOCC3)c(F)c2)o1 48326690 DWYADEABENTYHR-JXMROGBWSA-N 435.451 4.605 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(F)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 100648438 PASKXSQBCUNCIT-MZNJEOGPSA-N 443.478 4.814 30 40 IJEB C=CCOC(=O)C1=C(C)Nc2nc(SCC(C)C)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1 101238389 IHHYPVVWIYZTOJ-KRWDZBQOSA-N 445.972 4.732 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)cc1 102628512 WBLHVGDVQJVGJI-AYWGPLOBSA-N 447.462 4.859 30 40 IJEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1cccc(Cl)c1 409073897 JJOGZJNIUFZDMY-UHFFFAOYSA-N 444.911 4.776 30 40 IJEB COc1ccc([N+](=O)[O-])cc1/N=C\c1cccc(OC)c1OCc1ccc(C(=O)O)cc1 409187198 NFZZHLPJUHKTIU-CFRMEGHHSA-N 436.420 4.640 30 40 IJEB NC(=O)Cn1cc(/C=N/c2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)c2ccccc21 409385875 NWJGSXWVUPBIHY-DHRITJCHSA-N 430.489 4.937 30 40 IJEB COc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3ccccc3)CC(=O)O4)C2=O)cc1OC 604405118 XAFZCTQPDQHWQI-FPJJECCMSA-N 428.440 4.761 30 40 IJEB biogenic N#Cc1cccc(COc2ccc(NC(=O)N[C@H]3CCc4cc(O)ccc4C3)cc2F)c1 618373781 ISQKEKSWSMWZOU-FQEVSTJZSA-N 431.467 4.661 30 40 IJEB COc1cc(/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OCc1ccccc1 1506174 QSEYNUDVAPFBDJ-WPWMEQJKSA-N 427.504 4.823 30 40 IJEB Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(CC#N)cc2)cc1 2337763 SWHNRWANAOKMSU-UHFFFAOYSA-N 439.924 4.768 30 40 IJEB C=C(C)COc1ccc(/C=C/[C@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1OC 8918622 FTQXATWVZGELIV-OTQLOIIPSA-N 432.564 4.986 30 40 IJEB biogenic CCc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 9177343 YYSSWXUPMOZIIY-TZIWHRDSSA-N 425.912 4.660 30 40 IJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1cccc(C)c1 9305026 LPAIMIXNUIGGBE-UHFFFAOYSA-N 437.594 4.816 30 40 IJEB CCCCN(C)Cc1c(O)ccc2c1O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O 13655964 DYJHEECXHLSXDY-JMIUGGIZSA-N 429.900 4.760 30 40 IJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1ccccc1 20503242 AJCBXDBMHWUQKR-SANMLTNESA-N 427.504 4.576 30 40 IJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cccc(Cl)c1 408575457 LLOCHZIUMHZDBO-UHFFFAOYSA-N 447.874 4.829 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC(C)C)cc1 409324906 WHOQNONRKDNLBM-UHFFFAOYSA-N 428.330 4.781 30 40 IJEB O=C(O)c1ccccc1-c1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)o1 1531385577 OKDSHBIJQWLUHV-JVWAILMASA-N 435.439 4.904 30 40 IJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccc(O)c3)sc2c1 796062 NWYVXXSFKHTDLG-IBGZPJMESA-N 432.457 4.686 30 40 IJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(C)C)cc2)cc1OC 18198070 NOBGRLRSGGDKLE-DFBJGRDBSA-N 444.535 4.834 30 40 IJEB Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(C(F)(F)F)cc2C(F)(F)F)cc1 27516675 NYKIPDGVNYCIJW-UHFFFAOYSA-N 426.338 4.747 30 40 IJEB C=CCN(Cc1ccc(C(=O)N[C@@H](CC)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 224474031 ISDRNERBTURFAB-VWLOTQADSA-N 448.588 4.945 30 40 IJEB O=S(=O)(N/N=C/c1cc(Cl)c(OCc2ccccc2)c(Cl)c1)c1ccccc1 408883707 WEDZUVKRSJVQOB-YDZHTSKRSA-N 435.332 4.885 30 40 IJEB N#Cc1nc(/C=C/c2ccccc2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCOCC1 606422461 LVIMVHQCQPWQPU-PQCZLFTGSA-N 434.927 4.855 30 40 IJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3ccc(O)cc3)sc2c1 796066 OGACSBPYQLLQNH-FQEVSTJZSA-N 446.484 4.995 30 40 IJEB C=CCn1c(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)nnc1-c1ccoc1C 8965604 CQQGAJFHQHRPRI-UHFFFAOYSA-N 438.475 4.988 30 40 IJEB O=C1N/C(=N\N=C\c2ccc(-c3ccccc3Cl)o2)S[C@@H]1Cc1ccc(F)cc1 9271857 FGQHVSFPXJJRPM-QVHMZZSFSA-N 427.888 4.903 30 40 IJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1cc(F)ccc1C 14133325 NEPLXNIQQOCTJQ-UHFFFAOYSA-N 426.517 4.530 30 40 IJEB O=C1C(=O)N(c2nccs2)[C@@H](c2ccccc2)/C1=C(\O)c1ccc(Br)cc1 101062506 LNGHUJPBBNLKOQ-UYTDBDHRSA-N 441.306 4.532 30 40 IJEB COc1cc(/C=N/n2c(S)nnc2-c2ccccc2)ccc1OCc1cccc(F)c1 409056752 NQAFFJASSTXQPA-AFUMVMLFSA-N 434.496 4.843 30 40 IJEB CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC 6196542 LLULJXMFEJXVKX-RUZDIDTESA-N 447.531 4.805 30 40 IJEB CCc1cccc(C)c1NC(=O)[C@@H](C)Sc1nc(-c2ccc(C)cc2)c(C#N)c(=O)[nH]1 9042109 OMAKRFNEQFPLND-MRXNPFEDSA-N 432.549 4.607 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9270442 GLCAZYVWBYZTPT-QFIPXVFZSA-N 437.536 4.608 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccco3)n2C)n(C2CCCCC2)c1C 9500703 OYNSQVLLIFLDFC-UHFFFAOYSA-N 438.557 4.601 30 40 IJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1cccc(Cl)c1 9601441 VYBZQDHLRJILHQ-NWIBBQCFSA-N 443.956 4.885 30 40 IJEB CN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1 12285208 CGZZUKHLBXAYPH-UCXBAENPSA-N 441.862 4.949 30 40 IJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccnc1 19923303 FADHKGSLDJYWCE-DEOSSOPVSA-N 449.595 4.952 30 40 IJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccc(F)cc1 20503248 PVHGDHQQMYMEDG-AREMUKBSSA-N 445.494 4.715 30 40 IJEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)C1=O 32115616 AHROUEZYDNMLNQ-WOJGMQOQSA-N 431.872 4.736 30 40 IJEB N#C[C@@H](c1nc2ccccc2nc1Sc1ccccc1)S(=O)(=O)c1ccc(F)cc1 32765218 PJHCKBABWZXCAI-FQEVSTJZSA-N 435.505 4.959 30 40 IJEB CC(=O)n1nc([C@@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c(Cl)c1C 95708090 PXWJEUPUHTVPSU-SSDOTTSWSA-N 442.612 4.997 30 40 IJEB O=C(COc1ccc(/C=N\c2ccc(OCc3ccccc3)cc2)cc1)NC[C@H]1CCCO1 408808607 MRMNMDSVAUNMMZ-GPMZVODXSA-N 444.531 4.690 30 40 IJEB CCn1cc(/C=C2\S/C(=N/c3ccc(N4CCOCC4)cc3)N(C)C2=O)c2ccccc21 408928938 LUNSOQPKMIAUEL-IVCURSBOSA-N 446.576 4.732 30 40 IJEB Cc1ccsc1/C=N/Nc1nc(=Nc2cccc(C)c2C)nc(N2CCC(C)CC2)[nH]1 408980720 WXNHKZWOUSLWHN-ZVHZXABRSA-N 435.601 4.706 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)nnc1-c1ccccc1OC 6077070 MISXHGDMBRNGFM-DODZYUBVSA-N 428.602 4.561 30 40 IJEB CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1 6078521 YVSSHNZWDVJYQT-CRICUBBOSA-N 444.579 4.780 30 40 IJEB CCCC[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O 9013956 KRNNLBUAWYIMTQ-LXYRJJAWSA-N 428.489 4.758 30 40 IJEB CC1=C(C(=O)Nc2ccccc2)[C@@H](c2cccs2)N/C(=N\c2nc3ccccc3o2)N1 9089968 COPQUVLXZINPAP-HXUWFJFHSA-N 429.505 4.724 30 40 IJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(C)c(F)c1 9480189 KFDOTTXKCHHRSZ-UHFFFAOYSA-N 426.517 4.530 30 40 IJEB N#C[C@H](c1ccccc1)c1ccc(NC(=O)CCN2C(=O)COc3ccccc32)cc1Cl 40114438 ZVIUNLCIEANJII-HXUWFJFHSA-N 445.906 4.750 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102859569 DNLDFYXATMFMGW-LFVOPCPISA-N 449.488 4.603 30 40 IJEB CC(C)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2CC(=O)Nc1ccc(CC#N)cc1 219479122 FRKLWGBEWDZOEJ-UHFFFAOYSA-N 445.544 4.690 30 40 IJEB C=CCOC(=O)/C=C/c1ccc(OCc2cccc(F)c2)c(I)c1 226333377 NALKWIRYUQQJME-VQHVLOKHSA-N 438.236 4.752 30 40 IJEB CCc1ccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2OC)cc1 408574679 BOWXQIWMEOSDBP-UHFFFAOYSA-N 441.483 4.738 30 40 IJEB COCCCN1C(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S/C1=N\c1ccccc1 408932857 FDLPOXGAPHZJLS-YXKLRJOASA-N 430.913 4.709 30 40 IJEB C#CCOc1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br 409102967 BZQPRBCDGWVTRL-LSHDLFTRSA-N 442.191 4.834 30 40 IJEB N#CCCN(C(=O)COC(=O)/C(=C/c1ccc(F)cc1)c1cccs1)c1ccccc1 3315780 XPADRKWFPKRWFN-LTGZKZEYSA-N 434.492 4.918 30 40 IJEB C=CCn1c(SCC(=O)NC2CCCC2)nc2scc(-c3ccc(C)cc3)c2c1=O 3432848 BNQPJSLLNUOWJY-UHFFFAOYSA-N 439.606 4.770 30 40 IJEB CN(C)c1ccc(/C=N/Nc2nc3sc4c(c3c(=O)n2Cc2ccccc2)CCC4)cc1 8431519 VGDMXWILFNXANY-CVKSISIWSA-N 443.576 4.507 30 40 IJEB CN(C)CCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C(C)(C)C)cc1 12416272 ZEMZUKHDNLYQPG-HSZRJFAPSA-N 446.547 4.870 30 40 IJEB COc1ccccc1CN/N=C/c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1 20762779 IQUJLOFUCDWTQR-AFUMVMLFSA-N 425.872 4.960 30 40 IJEB CCn1c(SCC(=O)Nc2ccccc2C#N)nc2cc(-c3ccccc3)sc2c1=O 38651758 CNHLVKOUQGGJHU-UHFFFAOYSA-N 446.557 4.747 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(Cl)c(Cl)c1 102525159 HJKONSBHYDJXIJ-WOOAAIBNSA-N 434.319 4.760 30 40 IJEB COC(=O)c1ccc(Cl)c(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c1 408996797 FBJSISLNEXUVPW-UFFVCSGVSA-N 444.787 4.649 30 40 IJEB C=CCn1c(SCc2cc([N+](=O)[O-])cc3c2OCOC3)nnc1-c1ccc(Cl)cc1 2627522 ULITWVIMHMCDGC-UHFFFAOYSA-N 444.900 4.852 30 40 IJEB CCOC(=O)c1ccccc1OCc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2)ccc1OC 8397603 MHQNJOMUHGWSKA-MFKUBSTISA-N 449.463 4.805 30 40 IJEB C=CCn1c(SCC(=O)N[C@@H](C)c2ccccc2)nnc1-c1cc2cccc(OC)c2o1 9306112 FPNGFMNKPJHQKS-INIZCTEOSA-N 448.548 4.855 30 40 IJEB CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9460827 VZOIKFYJCUVJPL-JOCHJYFZSA-N 442.427 4.580 30 40 IJEB CC(C)CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(N(C)C)cc1 9524323 JCNFOEOLWIRNMR-LJQANCHMSA-N 438.597 4.539 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nnc1-c1ccc(OC)cc1 12817796 OVRXVXPWFRAUEI-IAGOWNOFSA-N 434.565 4.598 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2Cl)nnc1[C@H](O)c1ccccc1 13843435 UASBIKYZZCBITA-GOSISDBHSA-N 449.363 4.583 30 40 IJEB COCc1cc(C)nc(SCC(=O)Nc2cccc(-c3nc4ccccc4o3)c2)c1C#N 13945813 MSCZMKCCYYEACD-UHFFFAOYSA-N 444.516 4.947 30 40 IJEB C#CCOc1ccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2cccc(C)c2)cc1OC 13995345 RJGDGDDDFRFOAS-HXOBKFHXSA-N 447.560 4.673 30 40 IJEB COc1cc(/C=C2\S/C(=N\c3cccc(C(F)(F)F)c3)NC2=O)cc(Cl)c1O 15932026 HYGPOLDCUZTTQJ-AUWJEWJLSA-N 428.819 4.965 30 40 IJEB CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\c1c(C)c(C#N)c2nc3ccccc3n2c1O 16312180 YAQYPXMAUVTIED-NDENLUEZSA-N 435.487 4.796 30 40 IJEB Cc1ccc(/C(=N\c2ccccc2)NC(=S)N2CCN(Cc3ccccc3)CC2)cc1 36293407 GRJLADMXYIUYDJ-UHFFFAOYSA-N 428.605 4.766 30 40 IJEB O=C(NCc1ccc(/C=N/c2ccc(Cl)c(C(F)(F)F)c2)o1)C(=O)Nc1ccccc1 408882442 ODYARMVKRWEGIW-KBKYJPHKSA-N 449.816 4.957 30 40 IJEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)C1=O 409131442 JBIGCNFPYUOUFL-GZTJUZNOSA-N 447.716 4.760 30 40 IJEB CCOc1c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cccc1OC 409300527 ZMIJTBIFQHTOGU-UHFFFAOYSA-N 444.329 4.572 30 40 IJEB C=CCn1c(C)cc(C(=O)COC(=O)c2ccccc2NC(=O)c2cccc(C)c2)c1C 3362385 PHQZYPBDDAXXGH-UHFFFAOYSA-N 430.504 4.891 30 40 IJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(C)o1 3616526 KUIWOBNIBDXGPN-WAIKUNEKSA-N 441.549 4.591 30 40 IJEB COc1cc(/C=N\n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc(OC)c1OC 12465332 HXVQQOCDRCTVGT-QRVIBDJDSA-N 426.542 4.813 30 40 IJEB CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1Cl 13494569 JLMASIYSUHFGTF-VYALMSHHSA-N 440.927 4.970 30 40 IJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1cccc(C)c1 13841996 LAUWFQASLVHURJ-UHFFFAOYSA-N 428.945 4.736 30 40 IJEB Cc1ccc(NC(=O)/N=C(\NCCc2c[nH]c3ccccc23)Nc2nc(C)cc(C)n2)cc1 14671514 ZZLUVVSNZXEVIJ-UHFFFAOYSA-N 441.539 4.715 30 40 IJEB Cc1nn(Cc2ccccc2)c(Cl)c1/C=C/C(=O)OCc1cn2ccccc2c1C#N 14728708 AOLUDBOCRBQUKA-ZHACJKMWSA-N 430.895 4.774 30 40 IJEB N#Cc1ccccc1S(=O)(=O)N(Cc1cccc(Br)c1)c1ccccc1 22184279 AKFBDQXNLQDDGB-UHFFFAOYSA-N 427.323 4.716 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccccc2F)C2=C(C[C@H](c3ccco3)CC2=O)N1 26456512 NBUVFHQHSGCTBW-FYSMJZIKSA-N 443.478 4.814 30 40 IJEB CCn1cc(/C=C2\Oc3c(ccc(O)c3CN3CCCCC3)C2=O)c2cc(OC)ccc21 28182802 SOPICGUTXPCZFE-CFRMEGHHSA-N 432.520 4.978 30 40 IJEB C=CCc1cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc(OCC)c1OC 59136397 POGHXHUIZXRFQW-FOWTUZBSSA-N 440.496 4.633 30 40 IJEB Cc1ccc(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1Br 95215272 PHVWLACKMJYGDB-NJNXFGOHSA-N 433.309 4.977 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1 104141613 BXAIPTZQVSXACH-HOGKFDNTSA-N 433.891 4.971 30 40 IJEB O=C(NCc1ccco1)c1c(/N=C/c2ccc(N3CCOCC3)cc2)sc2c1CCCC2 409081565 QAYBRDPQTIVQOM-JVWAILMASA-N 449.576 4.737 30 40 IJEB Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(Cl)cc3)cc2)c1C 1501015454 DZJGMBJTBBUUQH-QXMHVHEDSA-N 431.901 4.554 30 40 IJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccc(C(C)C)cc2)c(OC)c1 6190875 IUKKHBHZUAILCP-AVRWGWEMSA-N 444.535 4.834 30 40 IJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc(Br)c2)no1 8996860 NCDOHHNUURSUIC-INIZCTEOSA-N 445.294 4.590 30 40 IJEB COc1cc(N2CCCC2)c(OC)cc1/C=C1/S/C(=N/c2ccc(C)c(C)c2)NC1=O 9262587 JELGZALUNLOSRM-LPYMAVHISA-N 437.565 4.812 30 40 IJEB CC(=O)c1ccc(NC(=O)[C@@H](C)Sc2cc(C)c(C#N)c3nc4ccccc4n23)cc1 9438486 FULPYPUKDPCRQN-MRXNPFEDSA-N 428.517 4.990 30 40 IJEB C=CCn1c(SCc2ncc(Cl)n2C)nc2scc(-c3ccccc3)c2c1=O 12734289 IIAPIMPCQGTOCG-UHFFFAOYSA-N 428.970 4.990 30 40 IJEB Cc1ccc2c(c1)cc(CN(C(=O)Nc1cccc(C#N)c1)C1CCCCC1)c1nnnn12 13568287 HJUUDDDJCLYJJQ-UHFFFAOYSA-N 439.523 4.824 30 40 IJEB O=S(=O)(Nc1ccc(Cl)nn1)c1ccc(/N=C/c2ccc(Cl)cc2Cl)cc1 13739593 QOPAYHACMDLMLS-UFFVCSGVSA-N 441.727 4.988 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(C(C)C)cc2)cc1 20171001 VXDIALUPDBOOKO-DEOSSOPVSA-N 448.563 4.515 30 40 IJEB CC1=NN(c2ccc(Br)c(C)c2)C(=O)/C1=C\Nc1sc2c(c1C#N)CCC2 408527214 DABQUSPRMOOBOY-YBEGLDIGSA-N 441.354 4.898 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Sc4ccccn4)o3)S2)cc1[N+](=O)[O-] 408988534 DSDJULUZIVSFEH-WJDWOHSUSA-N 438.490 4.934 30 40 IJEB Cc1cc(/C=C2/SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1N1CCOCC1 409229885 VUDUIAXYQFSWDS-DEDYPNTBSA-N 427.957 4.685 30 40 IJEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OC)c1OC 409328737 AHVUETGNIQBVJF-LDADJPATSA-N 442.518 4.746 30 40 IJEB Cc1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)o1 604404984 NCLUYZSTWPIDQM-QREGZJMFSA-N 439.423 4.899 30 40 IJEB biogenic CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@@H]1c1ccc(C(C)C)cc1 6785296 WFAJPTPEMBAGEQ-MRJHHRETSA-N 426.582 4.635 30 40 IJEB O=[N+]([O-])c1ccc(NCC/N=C/c2cc(Br)ccc2O)c(C(F)(F)F)c1 9720934 DICKXCYNANPYOD-ZVBGSRNCSA-N 432.196 4.613 30 40 IJEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 12375842 OFRQBAXULZRXOQ-JRAXSAEOSA-N 428.491 4.982 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccco3)o2)n(C2CCCCC2)c1C 14018006 QSAHTBVEKGMKSI-UHFFFAOYSA-N 425.514 4.856 30 40 IJEB COc1cc(C(=O)NC2(C#Cc3cncc4ccccc34)CCCCC2)cc(OC)c1OC 19549572 GRKVBEPDNTZHDM-UHFFFAOYSA-N 444.531 4.745 30 40 IJEB CC(=O)Nc1ccc(/C(C)=N/OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1 22194946 PGRGCDDFWRRZBQ-VFCFBJKWSA-N 429.520 4.615 30 40 IJEB CCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OCC 35656763 DHWLDZOHZVOUTM-PGBYLALNSA-N 440.521 4.806 30 40 IJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3cccs3)ccc2O1 102771532 JOPBGYFRAMTGQV-FIMCBBJJSA-N 445.540 4.736 30 40 IJEB O=C1[C@@H]2C3c4ccccc4C(/C=N/O)(c4ccccc43)[C@@H]2C(=O)N1c1cccc2ccccc12 408729521 CAMWPNGEOZQZLD-QMDILKSCSA-N 444.490 4.851 30 40 IJEB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 409058991 QDQYTKYHYJWJQS-CYBMUJFWSA-N 433.555 4.788 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3)c(Br)c2)C1=O 409147689 NKPWJNXMCPFTJR-GZTJUZNOSA-N 447.716 4.760 30 40 IJEB COC(=O)C1=C(C)[C@](C)(C/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O)C(O)=C(C)C1=O 604377335 VNRQTAPIHLWPOG-VZDJAVPSSA-N 448.600 4.872 30 40 IJEB biogenic C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 2061000385 ALTRINCJVPIQNK-OPLLKMLBSA-N 428.613 4.605 30 40 IJEB Cc1ccc(-n2c(SCC(=O)NC3(C#N)CCCCC3)nnc2-c2ccccc2)cc1C 3327276 APHUDVKUVNOFEC-UHFFFAOYSA-N 445.592 4.986 30 40 IJEB C=CCn1c(COc2cccc3cccnc23)nnc1SCC(=O)c1ccc(F)cc1 8433314 RYKYBNOPLQAWIP-UHFFFAOYSA-N 434.496 4.705 30 40 IJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 9349738 ORPNPMQEDKBKHR-QHCPKHFHSA-N 428.488 4.647 30 40 IJEB Cc1c(C#N)c(NC(=O)COc2ccc(F)cc2Br)n(Cc2ccco2)c1C 9587497 BINAABGRPLEOSZ-UHFFFAOYSA-N 446.276 4.537 30 40 IJEB CC[C@@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O 13514612 KPZOAJUWXMGKFU-JOHJSAGNSA-N 446.370 4.702 30 40 IJEB N#CCc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 14185941 PETIGPCWKPCDSN-VWLOTQADSA-N 427.529 4.779 30 40 IJEB COc1ccc([C@@H](CNCc2cn(CCC#N)nc2-c2ccccc2)N2CCCCC2)cc1 22928657 FINFMZMNVABIIT-AREMUKBSSA-N 443.595 4.789 30 40 IJEB Cc1ccc(S(=O)(=O)N/N=C/c2ccccc2OC(=O)c2cccc3ccccc23)cc1 408892048 ADWLRZDNUYPXIO-YZSQISJMSA-N 444.512 4.680 30 40 IJEB CC/N=C1/S/C(=C/c2cc(Br)c(OC(C)C)c(OC)c2)C(=O)N1CC 408932257 VEWNAYQJSNABGV-ZYVCTYRMSA-N 427.364 4.557 30 40 IJEB Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)n1-c1ccc2ncccc2c1 408964109 BPOVVHPDTCBFLQ-ZMOGYAJESA-N 430.424 4.905 30 40 IJEB CSc1ccc([C@@H]2C(C(=O)Nc3ccc(C)cn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1 13567233 FQOFQLRGOCITIQ-NPMXOYFQSA-N 433.577 4.965 30 40 IJEB COc1cc(/C=C2\S/C(=N/c3ccccc3Cl)NC2=O)cc(Br)c1O 14010253 OYJUXOCIPXZXAI-ZSOIEALJSA-N 439.718 4.708 30 40 IJEB N#CCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCN(Cc1ccccc1)C3 20827697 LLNBDJXAVBWGEV-UHFFFAOYSA-N 444.585 4.621 30 40 IJEB COc1cc(/C=N/O[C@@H](C)C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OC(F)F 21702274 HKUOXLIFXLXUOJ-DCMOEJRUSA-N 446.494 4.517 30 40 IJEB C=CCNC(=O)c1ccccc1NC(=O)C1CCN(Cc2ccc(Cl)c(Cl)c2)CC1 38855767 YTGNSMHNBIPXBE-UHFFFAOYSA-N 446.378 4.760 30 40 IJEB C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@H](C)C(=O)OC 63426661 DCXYEWBJSCNEGI-ISMPLQNFSA-N 445.600 4.815 30 40 IJEB biogenic C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3cccs3)ccc2O1 102735417 OHEPDELVJWIOSI-IUOUCKIRSA-N 431.513 4.693 30 40 IJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(OC(=O)c4ccccc4)cc3)S2)cc1 408760037 QKDKWDPPZZNAFC-QNGOZBTKSA-N 430.485 4.806 30 40 IJEB C=CCOc1cc(Br)c(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC 408932448 XCUAAGPVTOJJND-HZHRSRAPSA-N 431.330 4.610 30 40 IJEB C#CCN1C(=O)S/C(=C/c2c(OCc3cccc([N+](=O)[O-])c3)ccc3ccccc23)C1=O 409044951 DTDLXASZJMCPJT-HYARGMPZSA-N 444.468 4.997 30 40 IJEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2ccccc2)c(Br)c1 409065746 MSEAIROFJQYKOY-WSDLNYQXSA-N 427.258 4.777 30 40 IJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1cccc(C)c1 409100796 WSSAVZAXBZRSOQ-WYMPLXKRSA-N 426.860 4.985 30 40 IJEB CCOc1cc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)ccc1O 409298253 YTMPAEULORSOKD-UHFFFAOYSA-N 425.444 4.796 30 40 IJEB O=C1c2ccccc2O[P@](=O)(OCC(F)(F)F)OC1(C(F)(F)F)C(F)(F)F 1633666 DHHJASLDCULVPB-MHZLTWQESA-N 432.131 4.829 30 40 IJEB CC(C)Cn1c(S[C@@H](C)C(=O)NC2(C#N)CCCCC2)nc2ccc(Cl)cc2c1=O 9091527 BICLRNPRBHRCAS-HNNXBMFYSA-N 447.004 4.529 30 40 IJEB COc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(Cl)c(Cl)c3)S2)cc1 9850559 RDWLAYXAZJFKPQ-JJXNMMKVSA-N 438.336 4.592 30 40 IJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)Nc1ccccc1F 13841988 DWCSPWSIKGKUBP-UHFFFAOYSA-N 432.908 4.566 30 40 IJEB C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)Nc1ccccc1Cl 14133297 UXYRIWSUSWNWTO-UHFFFAOYSA-N 428.945 4.736 30 40 IJEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccn1-c1cccc([N+](=O)[O-])c1 33736526 TVCRQWRJVOGGMQ-YZSQISJMSA-N 435.443 4.645 30 40 IJEB Cc1nc2c([nH]c3ccc(Br)cc32)c(=O)n1/N=C/C1=CC[C@H]2C[C@H]1C2(C)C 100977548 PWPJPCGGMJRMHE-BFCIXUQASA-N 425.330 4.775 30 40 IJEB C=CCOC(=O)/C=C/c1cc(Br)c(OCc2ccc([N+](=O)[O-])cc2)c(OC)c1 226337409 ALDSBLDCDWTHHZ-RMKNXTFCSA-N 448.269 4.687 30 40 IJEB COCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)cc(Cl)c2O)C2=C1CCCC2=O 409036891 MKTIQOAPMQYTTM-UHFFFAOYSA-N 436.335 4.759 30 40 IJEB C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccc(C)c3)c(OC)c2)SC1=S 1506152 HCLQSAZWEHQDFJ-CPNJWEJPSA-N 425.531 4.610 30 40 IJEB CCCCCn1c(NS(=O)(=O)c2ccc(C)cc2)c(C#N)c2nc3ccccc3nc21 2284833 PIDFUWJSKSWNNT-UHFFFAOYSA-N 433.537 4.756 30 40 IJEB CC(C)(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2C[C@H]2CCCO2)cc1 6720044 GWCZNCGAJDSNDN-XLIONFOSSA-N 425.550 4.803 30 40 IJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@H]1c1ccc(C(C)C)cc1 8986125 IIQGBKNQHCOHHF-ZHHPLPSFSA-N 438.568 4.865 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)cc1 9089297 WKERLKZOKAXRAU-FQEVSTJZSA-N 449.304 4.935 30 40 IJEB CCOc1cc(C=O)ccc1OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 408599400 GWXLNRBJTYCUQZ-MRXNPFEDSA-N 440.565 4.999 30 40 IJEB CCCN1C2=C(C(=O)CCC2)C(c2cc(OCC)c(O)c([N+](=O)[O-])c2)C2=C1CCCC2=O 409043869 FPYGPFRFMOBIKP-UHFFFAOYSA-N 440.496 4.523 30 40 IJEB CCN1C(=O)/C(=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)c2ccccc21 409143442 GPYWGWHPFDFWGV-YYADALCUSA-N 433.533 4.637 30 40 IJEB COC(=O)C1=C(C)[C@](C)(C/C=C(\C)CC/C=C(\C)CC[C@H](O)C(C)(C)O)C(O)=C(C)C1=O 604377332 VNRQTAPIHLWPOG-KQJHQTLOSA-N 448.600 4.872 30 40 IJEB biogenic N#Cc1cccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)c1 2646238 KZNALWZCGMIWEX-UHFFFAOYSA-N 446.315 4.918 30 40 IJEB CCCCCCCC1=NN2C(=N)/C(=C/c3ccc(OC)c(OC)c3OC)C(=O)N=C2S1 8452944 DOIYWYOBXIIKFZ-SGXDGQSUSA-N 444.557 4.692 30 40 IJEB CCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)ccc1O 9971063 GHYLIYFCPDCIKN-NRFANRHFSA-N 445.519 4.883 30 40 IJEB COc1cc2cc(C#N)c(SCC(=O)Nc3ccc(C)c(Cl)c3)nc2cc1OC 35288745 LJVFNAJSCMFPDU-UHFFFAOYSA-N 427.913 4.816 30 40 IJEB O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1 100439833 FERMSYRMVBCJOY-NHFXJNLRSA-N 434.835 4.875 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1 408615352 PGEOSYNOZUVZNB-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB COc1ccc(-c2ccc(/C=C3\SC(=Nc4ccccc4F)NC3=O)o2)c([N+](=O)[O-])c1 408877104 SSVODDKLVGCQAJ-ODLFYWEKSA-N 439.424 4.894 30 40 IJEB C/N=C1/S/C(=C/c2cc(Br)ccc2OCc2ccc(C)cc2)C(=O)N1C 408929104 HARXGZPMKNORHO-HZMZRVLWSA-N 431.355 4.868 30 40 IJEB C=CCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(Br)cc1 2312944 WKUWHCYHEODKFT-UHFFFAOYSA-N 446.308 4.541 30 40 IJEB CCOc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(F)cc3)[C@H](C(C)=O)[C@@](C)(O)C2)cc1 4182737 SRUCGZGLBWELGI-SDHOMARFSA-N 425.500 4.623 30 40 IJEB COc1ccc(-c2c(C#N)c(SCC(=O)OCc3ccccc3)nc3c2CCC3)cc1 8451222 WUFKMHWMNNIESU-UHFFFAOYSA-N 430.529 4.953 30 40 IJEB N#Cc1c(NC(=O)c2cc(I)ccc2Cl)sc2c1CCC2 9553978 RRRZMXUYPMOJJI-UHFFFAOYSA-N 428.682 4.619 30 40 IJEB CCOc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccc(C)cc4)c(N)c23)cc1 20065089 DHADDCIQXRNOTF-UHFFFAOYSA-N 428.517 4.938 30 40 IJEB C=CCN(Cc1ccc(C(=O)NC2CCCCCC2)cc1)S(=O)(=O)c1ccc(C)cc1 224478968 LJMDKOKVNVXORM-UHFFFAOYSA-N 440.609 4.825 30 40 IJEB COc1cccc(/C=N/c2nc3c(s2)Cc2c(Br)ccc(OC)c2-3)c1O 409046824 MODCVQOHJXGJJS-ZVBGSRNCSA-N 431.311 4.950 30 40 IJEB CCCCCCCCCCCC(=O)N[C@@H](C(=O)OCC)[C@H](O)c1cccc([N+](=O)[O-])c1 8687053 VMCKKOOTXRMOCD-FGZHOGPDSA-N 436.549 4.597 30 40 IJEB CC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2cccc3ccccc23)C1=O 9348453 PZJZEXXTFVTISP-UQTBGETHSA-N 432.505 4.992 30 40 IJEB C=CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 9362748 MEZBNXWCYQHGJJ-QGZVFWFLSA-N 432.701 4.867 30 40 IJEB CCn1c(=O)c(/C=N/Nc2nnc(-c3ccccc3)c3ccccc23)c(O)c2ccccc21 16162809 UXGIERYCHPUIEK-JVWAILMASA-N 435.487 4.783 30 40 IJEB COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)cc1 17095592 FXPRJFJZFZHWNE-CQSZACIVSA-N 427.595 4.906 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1nc(SCc3cccnc3)nn1[C@@H]2c1ccc(F)cc1 18199837 RVUSXMQOUVJFLC-HXUWFJFHSA-N 435.528 4.763 30 40 IJEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C/C(=N/O)[C@]2(C)[C@@H]([C@@H](C)OC(C)=O)CC[C@@H]32)C1 118917660 PWYZUSCUVUESPE-RWLVOGMCSA-N 433.589 4.969 30 40 IJEB COc1cc(/C=N\O)cc(I)c1OCc1cccc2ccccc12 197323711 BHTOLNYAIVDNEJ-NHDPSOOVSA-N 433.245 4.840 30 40 IJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1cccc(Cl)c1Cl 408587906 HQYPOURKUMZECO-QRRWZENUSA-N 442.346 4.932 30 40 IJEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(Nc2ccc(CC)cc2)s1 3420288 KVRCYHKLCMZCBV-UHFFFAOYSA-N 445.595 4.828 30 40 IJEB CCOc1cc([C@H]2C3=C(C[C@H](c4ccc(C(C)C)cc4)CC3=O)Nc3ncnn32)ccc1O 6600476 CYXWTFDFEVFQNW-DFBJGRDBSA-N 444.535 4.922 30 40 IJEB COc1ccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(c2ccc(OC)cc2)C4)cc1 9344305 MXFIFQOYNNKCSI-QRVIBDJDSA-N 429.472 4.985 30 40 IJEB CCCC(=O)C1=C(c2ccc(Cl)c(Cl)c2)N(C(=O)CCC)n2cnnc2S1 9737547 GWWWTSIGJGXDMU-UHFFFAOYSA-N 425.341 4.693 30 40 IJEB N#Cc1ccc(CSc2ccccc2C(=O)N2CCN(Cc3ccsc3)CC2)cc1 12812706 KHOCQQHFDDUVHR-UHFFFAOYSA-N 433.602 4.870 30 40 IJEB Cc1sc2nc(-c3ccccc3)n([C@H](C)C(=O)Nc3cccc(C#N)c3)c(=O)c2c1C 13009673 RHRBJBUHMFRYIE-OAHLLOKOSA-N 428.517 4.813 30 40 IJEB C=C(C)COc1ccc2c(c1)O/C(=C\c1cc(Br)cc3c1OCOC3)C2=O 13655294 XVYXMJAHVHNOPT-GXHLCREISA-N 429.266 4.887 30 40 IJEB O=C1C=C(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@H](c2ccccc2)C1 23001896 WWYKWTNFJAAIMW-INIZCTEOSA-N 435.877 4.906 30 40 IJEB CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(-c4ccccc4C(=O)O)o3)S2)cc1 34702839 IETOMAAPLVOTCM-MOSHPQCFSA-N 434.473 4.935 30 40 IJEB COc1cc2cc(C#N)c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc2cc1OC 35288746 WJVJEIYBBQKBTM-UHFFFAOYSA-N 431.876 4.647 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(Br)cc2)cc1 102626921 GQWYFYDUNGREQR-NHFXJNLRSA-N 449.304 4.779 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2ccccc2C)cc1)S(=O)(=O)c1ccc(C)cc1 224476832 OMCMVTKRYALPIB-UHFFFAOYSA-N 434.561 4.933 30 40 IJEB O=C1NC(=Nc2ccccc2I)S/C1=C/c1c[nH]c2ccccc12 408749507 PWPDKLUREYWSGG-CXUHLZMHSA-N 445.285 4.664 30 40 IJEB O=C1CSC(=S)N1/N=C\c1ccccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 409348751 PEXANBJLUQWFQE-WNFQYIGGSA-N 441.412 4.600 30 40 IJEB COc1cccc(-c2csc(N3CCN(/C(S)=N/c4ccccc4OC)CC3)n2)c1 8685998 WTSKUVRCZVLLCF-UHFFFAOYSA-N 440.594 4.567 30 40 IJEB aggregator CC/C(C)=N\Nc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC(C)(C)OC3 9144766 HQIGLKJMUPEHJQ-CFRMEGHHSA-N 426.542 4.505 30 40 IJEB N/C(=N\OC(=O)Nc1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cc1Cl 12956492 MJNGCUKUBKRBTG-UHFFFAOYSA-N 427.597 4.930 30 40 IJEB CC(C)c1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)c(C#N)cc2c1 13503481 KHMSUZMHXATUPF-UHFFFAOYSA-N 446.576 4.797 30 40 IJEB C=CCOc1ccc(Br)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2 19832259 ZAERPHKZRQUAKI-UHFFFAOYSA-N 428.326 4.715 30 40 IJEB CCOC(=O)c1cc(-c2ccc(/C=N/NCc3ccc(OC)c(OC)c3)o2)ccc1Cl 20195904 HIVRJBUCTWEYIV-VULFUBBASA-N 442.899 4.918 30 40 IJEB CSc1nnc(C(C)(C)C)c(=O)n1/N=C/c1ccc(OCc2ccc(C)cc2C)cc1 28114223 VJFBMXLNWXVHBI-AFUMVMLFSA-N 436.581 4.736 30 40 IJEB C=CCn1c(SCC[S@@](=O)c2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 32931563 WTDSBZSWWZKRIP-WNNBVUDTSA-N 444.647 4.669 30 40 IJEB CCc1ccc2ncc(C#N)c(N3CCC(C(=O)NCc4ccc(Cl)cc4)CC3)c2c1 44167388 IRXYWFQJXJANHN-UHFFFAOYSA-N 432.955 4.855 30 40 IJEB CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)c(C)c2)S/C1=N/c1nc2ccccc2s1 101427666 MWXGZFFPHFMIFC-IWZUTMLHSA-N 438.578 4.893 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 102569449 IHUUHOKTRCGFBS-ZHHPLPSFSA-N 429.472 4.639 30 40 IJEB O=C1[C@H]2[C@H](C(=O)N1c1cccc3ccccc13)C1c3ccccc3C2(/C=N/O)c2ccccc21 408729520 CAMWPNGEOZQZLD-BDVFUMGDSA-N 444.490 4.851 30 40 IJEB C#CCOc1c(I)cc(CNc2cccc(Cl)c2C)cc1OC 409114590 INMBRXZDNCYUAO-UHFFFAOYSA-N 441.696 4.886 30 40 IJEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1Cc1ccccc1 409289102 DXDCHXMLQFBLFB-UHFFFAOYSA-N 449.352 4.816 30 40 IJEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c(Br)cc1O 623246 AKZGTXVKDCQMMI-UHFFFAOYSA-N 433.298 4.681 30 40 IJEB COc1cccc([C@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3N2)c1 884030 LPOKDMVFCIKAGW-RTBURBONSA-N 441.413 4.676 30 40 IJEB COc1cccc([C@@H]2C[C@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3N2)c1 884032 LPOKDMVFCIKAGW-RBUKOAKNSA-N 441.413 4.676 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)nc1 4047982 YCPWTEZKIYIHNV-SSDVNMTOSA-N 427.258 4.777 30 40 IJEB Cc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1 9429825 TXXHIMWPEUGGQC-FQEVSTJZSA-N 437.503 4.662 30 40 IJEB CC1=C(C(=O)Nc2cc(C)ccn2)[C@@H](c2c(F)cccc2Cl)C2=C(CCCC2=O)N1 15931478 LGTDNMZNEUOZPN-QFIPXVFZSA-N 425.891 4.789 30 40 IJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2F)cc1 102929177 UOUANPRDIDIDAM-HOGKFDNTSA-N 445.446 4.629 30 40 IJEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2cccc(Br)c2)C1=O 408725119 JJDXVJZRDJUDSA-XDHOZWIPSA-N 426.310 4.943 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccc4C(=O)O)c3C)S2)cc1 409216874 PGGUWVYLHIRJLA-BKUYFWCQSA-N 431.517 4.992 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c(Cl)c1 409290206 KMWUPMYFXDWLFS-UHFFFAOYSA-N 425.113 4.910 30 40 IJEB N#CCc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3CCc3ccccc3)cc2)cc1 639728 CAWAECQPZRVLOM-AREMUKBSSA-N 441.556 4.822 30 40 IJEB CCN(CC)c1ccc(/N=C2\C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2N)cc1 16678500 IPGXKHSFUNRLMF-JLPGSUDCSA-N 438.746 4.885 30 40 IJEB C=CCN1N=C(SCC(=O)Nc2ccc(Cl)cc2)N=C(Oc2ccccc2)[C@H]1C 57401872 XHVJJCKNRBYYQB-OAHLLOKOSA-N 428.945 4.650 30 40 IJEB C[C@@H](Oc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)cc1)C(=O)O 59303203 VBXAYTXBHNGJLZ-NUEDXCKTSA-N 437.304 4.737 30 40 IJEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C/C(=N\O)[C@]2(C)[C@@H]([C@H](C)OC(C)=O)CC[C@@H]32)C1 118917659 PWYZUSCUVUESPE-AQLDYEBCSA-N 433.589 4.969 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cc(C)ccc3C)cc2)SC1=S 408577256 SCTKHJYAKSJNLT-MOSHPQCFSA-N 438.574 4.708 30 40 IJEB COC(=O)[C@@H](Cc1c[nH]c2ccccc12)/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2C)o1 408738218 QOKSCGVTZKDCLC-MNVTYAKESA-N 431.448 4.848 30 40 IJEB C=CCc1cc(/C=N/c2ccc(C(=O)OCCCC)cc2)cc(OC)c1OCC(=O)O 408844694 CTMXBHZIIQYNCV-MFKUBSTISA-N 425.481 4.595 30 40 IJEB COc1ccccc1NC(=O)COc1ccc(/C=N/Nc2ccc3ccccc3n2)cc1 409012715 RMBSZLMFUJGEDY-WGOQTCKBSA-N 426.476 4.707 30 40 IJEB COc1ccc(/N=C/c2cc(Br)ccc2OS(=O)(=O)c2ccccc2)cc1 409210707 GIRCXEFNPPYOHF-HYARGMPZSA-N 446.322 4.976 30 40 IJEB C=CCOc1ccc(Cl)cc1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409280486 KIKSMMFOFNGGMK-UHFFFAOYSA-N 432.705 4.568 30 40 IJEB CCOc1cc(/C=C/C(=O)c2ccc3cccc4c3c2CC4)ccc1OCC(=O)N(C)C 32853638 BJFKJTPFSCJLFC-RIYZIHGNSA-N 429.516 4.700 30 40 IJEB N#Cc1cccc(S(=O)(=O)N(Cc2ccsc2)c2ccc(Br)cc2)c1 48290738 BSUKAIDVZMIFLN-UHFFFAOYSA-N 433.352 4.778 30 40 IJEB O=C1NC(=O)N(c2ccccc2F)C(=O)[C@H]1C=Nc1ccc(/N=N\c2ccccc2)cc1 408530372 FDRSWSGCQLABMJ-HFVMHTQLSA-N 429.411 4.843 30 40 IJEB CCOc1ccc(/C=N/c2ccc(Cl)c(C(=O)OC)c2)cc1I 408905072 SRIZALLIIDAJJW-KEBDBYFISA-N 443.668 4.881 30 40 IJEB C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)NC2=O)c(C)c1 2365865 YFQIKBGAGKBAJM-MOSHPQCFSA-N 433.558 4.901 30 40 IJEB O=C1C[C@@H](C(=O)Nc2ccc(Oc3ccccc3)cc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 19635789 UFEAHRQKPVXONT-OXQOHEQNSA-N 442.471 4.547 30 40 IJEB Cc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2cccc(F)c2)S1(=O)=O 20575841 JCCSPPYOXKMQNZ-UNOMPAQXSA-N 428.510 4.682 30 40 IJEB O=C(CO/N=C/c1ccccc1Cl)N1CCN(C(c2ccccc2)c2ccccc2)CC1 25326501 RKCPJGCFYYOLEM-TURZUDJPSA-N 447.966 4.624 30 40 IJEB COCc1cc(C)nc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)c1C#N 27519365 LJWUSPQQTNJUQE-AUEPDCJTSA-N 425.832 4.676 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccsc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 100648427 MVSWUQUXAJXQLG-AOMKIAJQSA-N 431.517 4.736 30 40 IJEB O=S(=O)(N/N=C/c1ccc(OCc2ccc(Cl)cc2)c(Cl)c1)c1ccccc1 408894663 KCRNDILGKVQPKP-YDZHTSKRSA-N 435.332 4.885 30 40 IJEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCCN2Cc2cnn(C3CCCC3)c2)n1 585293732 LJIUNQHXLXBHTM-DEOSSOPVSA-N 442.571 4.834 30 40 IJEB Cc1cc(C)c(C#N)c(S[C@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)n1 1009912 JHCWZAHFAYEPPD-NRFANRHFSA-N 429.501 4.787 30 40 IJEB C=CCn1c(=O)c2ccccc2n2c(SCc3nc(-c4cccs4)oc3C)nnc12 11608355 KTKNOQKCRLDKBY-UHFFFAOYSA-N 435.534 4.547 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2F)nnc1-c1ccc(Br)cc1 14081372 PMQFYKIZYXVGPB-UHFFFAOYSA-N 447.333 4.764 30 40 IJEB COc1cc(/C=N\c2c(C)n(C)n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccs1 18042212 AWYCDGOCNHAJFB-MYYYXRDXSA-N 447.516 4.524 30 40 IJEB O=C(OCCC(F)(F)C(F)(F)Br)OCC(F)(F)[C@H](F)C(F)(F)F 169795819 IBNWEXSJNIBQPE-BYPYZUCNSA-N 433.036 4.688 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1ccc(Cl)cc1 248001338 TUFWCJOKSQQTBK-UHFFFAOYSA-N 443.916 4.732 30 40 IJEB Cc1c(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c2ccccc2n1Cc1ccc(F)cc1 408592529 YZNANVONRCDKRJ-KWAQLPGJSA-N 441.506 4.668 30 40 IJEB C=CCOc1c(Br)cc(/C=C2/N=C(c3ccccc3)OC2=O)cc1OCC 2071187 QYPNZWMZWKBTKX-SFQUDFHCSA-N 428.282 4.757 30 40 IJEB C=C[C@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@@H](C(C)C)N2C 3873176 KISDGNGREAJPQR-FBQMUFCQSA-N 437.628 4.852 30 40 IJEB biogenic,in-vitro C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccccc4F)o3)c2C#N)C1 9877284 KHRDEDPWAJTCDC-NSHDSACASA-N 428.514 4.664 30 40 IJEB C=CCNC(=O)[C@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)CC(C)(C)C)C1 19082595 OQNHGEQOFKJSEP-MHZLTWQESA-N 433.596 4.638 30 40 IJEB CC1=C(C(=O)OC2CCCCC2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 23382791 DLRFDUUJGMRWRP-QFIPXVFZSA-N 443.927 4.913 30 40 IJEB Cc1cccc(NC(=O)CSc2nc3c(cc2C#N)CN(Cc2ccccc2)CC3)c1 33317838 OHFXNKVCMQVXGN-UHFFFAOYSA-N 428.561 4.551 30 40 IJEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cccc(Cl)c2)=N1 57401828 BMDPSOFKDSSTPY-UHFFFAOYSA-N 449.363 4.915 30 40 IJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(OC)c(O)cc3Br)S2)cc1 408754550 RFIAEFTVOPNFBG-MFOYZWKCSA-N 433.327 4.617 30 40 IJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1ccccc1Cl 657973 YMONWIKZZZCLON-BUVRLJJBSA-N 444.940 4.630 30 40 IJEB CCC[C@H]1S/C(=N\N=C\c2ccc(OC)c(OC)c2)N(Cc2ccccc2C)C1=O 2258732 NVHJKSWOYIWHSI-VTCXCXIKSA-N 425.554 4.646 30 40 IJEB N#Cc1c(N2CCCCC2)nc2c3c(nc(N4CCCCC4)cc13)NC1(CCCCC1)N2 3331324 NXJFKXVGIOLGLI-UHFFFAOYSA-N 431.588 4.980 30 40 IJEB C=CCn1c(SCc2cc(=O)n3c(n2)sc2ccccc23)nnc1-c1ccoc1C 3421735 FOGVRFDRLUBFCB-UHFFFAOYSA-N 435.534 4.547 30 40 IJEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1 3424814 NDJLFLIRRSUQRH-UHFFFAOYSA-N 429.480 4.676 30 40 IJEB N#Cc1ccccc1N/N=C1/C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccccc1 4179679 PIXMSMBKWDITDO-BYNJWEBRSA-N 448.511 4.901 30 40 IJEB Cc1nn(-c2ccccc2)c2c1[C@H](c1ccc(N3CCOCC3)cc1)C1=C(CCCC1=O)N2 9097285 SGZHSRUVKGOYRZ-VWLOTQADSA-N 440.547 4.582 30 40 IJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc3ccccc3c2)c([N+](=O)[O-])c1 12584777 FOURCGZOVFVXMT-XQNSMLJCSA-N 440.525 4.615 30 40 IJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](c3ccccc3)C(=O)N2C2CCCCC2)cc1 16754817 WBDXDKZAVSHLNU-ZGBROZEESA-N 442.606 4.943 30 40 IJEB CCOc1ccc(-c2c(C#N)c(N)nc3sc(C(=O)c4ccc(OC)cc4)c(N)c23)cc1 20079681 FPWGQBHMOOKFRC-UHFFFAOYSA-N 444.516 4.638 30 40 IJEB CC(C)c1ccc(NC(=O)NCCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1 35310794 TTZPMQLVWOQBDM-UHFFFAOYSA-N 431.496 4.582 30 40 IJEB COc1ccc(-c2csc(N3N=C(C)/C(=N\Nc4cccc(Cl)c4)C3=O)n2)cc1 100005404 PKNZHLITICNOMN-HKOYGPOVSA-N 425.901 4.663 30 40 IJEB CC1(C)[C@@H]2CC[C@]1(C)[C@@H](OC(=O)C[N+](C)(C)CC(=O)O[C@H]1C[C@@H]3CC[C@]1(C)C3(C)C)C2 100744740 BCSKVRAVCGLWAX-MQTOBRBOSA-N 434.641 4.579 30 40 IJEB biogenic Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@H]2c2ccc(C(C)C)cc2)s1 102797591 UZSQVNBYKVYNJN-GROYHEBESA-N 425.535 4.658 30 40 IJEB CCOc1cc(C#N)cc(I)c1OCc1ccc(F)cc1Cl 216826695 IZYAMVWFLQUYPW-UHFFFAOYSA-N 431.632 4.933 30 40 IJEB CC(=O)C1=C(C)N=C2SCC(=O)N2[C@@H]1c1ccc(-c2ccc(Br)cc2)o1 408719198 LXLMXVKENCFNFS-GOSISDBHSA-N 431.311 4.558 30 40 IJEB CCOc1ccc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc1Br 408760702 DLXYMODVHVVEJM-BOPFTXTBSA-N 433.327 4.748 30 40 IJEB Cc1ccc(NC(=O)COc2ccc(/C=N/c3ccc(N4CCOCC4)cc3)cc2)cc1 408930705 AYVWNURIORPDTA-OVVQPSECSA-N 429.520 4.600 30 40 IJEB C#CCN1C(=O)S/C(=C\c2c(OCc3ccc(C(=O)O)cc3)ccc3ccccc23)C1=O 1164839 UFAHVXATRFMFLS-HMAPJEAMSA-N 443.480 4.787 30 40 IJEB C=CCOc1ccc(Br)cc1/C=C1/C(=O)N(c2ccccc2)C(=O)N=C1O 2904249 MKRURUXWTZZGRX-FOWTUZBSSA-N 427.254 4.521 30 40 IJEB CCCCCCCCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C 8424646 AGHJQSRIRBQNQQ-UHFFFAOYSA-N 428.602 4.509 30 40 IJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)C)cc2)c1 8740718 RKQTUCPODYEVIZ-QFIPXVFZSA-N 432.476 4.898 30 40 IJEB COc1cc(/C=C2\S/C(=N\c3cc(C(F)(F)F)ccc3Cl)NC2=O)ccc1O 8821186 GWRYVQNDTRBKTM-CHHVJCJISA-N 428.819 4.965 30 40 IJEB C=C(C)CSc1nnc(S[C@@H](C)C(=O)c2[nH]c(C)c(C(=O)OCC)c2C)s1 12984497 UJRDRZRYXLIBRI-LBPRGKRZSA-N 425.601 4.691 30 40 IJEB O=C1N/C(=N\c2cccc(Cl)c2Cl)S/C1=C/c1cc2c(cc1[N+](=O)[O-])OCO2 59566729 OGNSRFNNTGEZFA-LHHJGKSTSA-N 438.248 4.522 30 40 IJEB N#C[C@@](F)(Br)C(F)(F)[C@](F)(Br)[C@@](F)(Cl)C(F)(F)F 100957999 UYAKDDDHGRMLKH-HZLVTQRSSA-N 433.318 4.734 30 40 IJEB COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2cc(C)ccc2C)C(=O)N1C 101649812 BVPDNCDBMXMOGU-QAYQYMSWSA-N 431.945 4.556 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)cc2C)SC1=S 408573214 JBDLRKUJKLUFIU-MOSHPQCFSA-N 438.574 4.708 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2c(C)cccc2C)SC1=S 408578834 ZNZAJOBZAYPZQV-UYRXBGFRSA-N 438.574 4.708 30 40 IJEB COC(=O)c1ccc(/N=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)c(C)c1 408967145 QBRMQPWQQRCFSU-VULFUBBASA-N 433.460 4.818 30 40 IJEB CC(C)Oc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409404847 MPXIEKCATIDGJR-UHFFFAOYSA-N 428.448 4.641 30 40 IJEB COc1cc2c3c(c1)/C(=N/c1ccc(F)cc1)C(=O)N3C(C)(C)C=C2CN1CCCCC1 618256496 JGFORUVDMPPGDW-NFFVHWSESA-N 433.527 4.963 30 40 IJEB Oc1c(I)cccc1/C=N/c1ccc2oc(-c3cccnc3)nc2c1 1424968 UMYJLKOTMSNUPG-SSDVNMTOSA-N 441.228 4.951 30 40 IJEB CC(=O)/N=C1/N=C(O)/C(=C/c2cccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c2)N1C 4106726 VJLBENBKNHQVLC-SXGWCWSVSA-N 448.357 4.551 30 40 IJEB Cc1ccc(NS(=O)(=O)c2cc(NC(=O)c3ccc(C#N)cc3)ccc2Cl)c(C)c1 5941730 FNLAVODLKHXBGN-UHFFFAOYSA-N 439.924 4.882 30 40 IJEB Cc1cccc(NC(=O)c2sc(NC(=O)c3ccc([N+](=O)[O-])cc3)c(C#N)c2C)c1C 8926590 MZBWMOLTBJTQBQ-UHFFFAOYSA-N 434.477 4.958 30 40 IJEB Cc1nc2cc(C(=O)OCC(=O)Nc3cc(Cl)ccc3C#N)ccc2n1-c1ccccc1 9632167 WMEWRZUZXCEQKS-UHFFFAOYSA-N 444.878 4.655 30 40 IJEB C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)C(=O)Nc1cccc(Cl)c1 12776086 GIRNGTTWZVHOBY-AWEZNQCLSA-N 446.935 4.955 30 40 IJEB CN(C)C(=O)COc1ccc(C(=O)/C=C/c2c(OC(F)F)ccc3ccccc23)cc1 12805375 FKWPACPUNHROPC-OUKQBFOZSA-N 425.431 4.804 30 40 IJEB CCOC(=O)c1c(NC(=O)c2ccc(C#N)cc2)sc2c1CCN(Cc1ccccc1)C2 19942031 RXZIOTOJEOZECL-UHFFFAOYSA-N 445.544 4.607 30 40 IJEB CCOc1cc(/C=C2/CSc3ccc(Cl)cc3C2=O)ccc1O[C@@H](C)C(=O)N(C)C 96930490 QBRUSFCXRCFPAL-FBKCMUNRSA-N 445.968 4.966 30 40 IJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccccc3Cl)c3ccccc13)[C@H]1C=C[C@H]2CC1 100181837 DAWWPKDRASIYIK-QXKYDMQRSA-N 443.934 4.874 30 40 IJEB COc1cc2c(cc1C)/C(=N/OC(=O)c1ccccc1I)CCC2 103749349 VTVWITVARLXYMY-HEHNFIMWSA-N 435.261 4.506 30 40 IJEB O=C(NCc1ccccc1)c1c(/N=C\c2ccc(N3CCOCC3)o2)sc2c1CCCC2 408773783 XHFDKBMQLUMHOR-PKAZHMFMSA-N 449.576 4.737 30 40 IJEB CCOc1cccc(NC(=O)CSc2nc(-c3ccc(OC)c(OC)c3)ccc2C#N)c1 662043 NGJHVAODRSPUBP-UHFFFAOYSA-N 449.532 4.767 30 40 IJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(C(F)(F)F)c1 2447563 BKCHJYOPMRBEDR-UHFFFAOYSA-N 448.470 4.793 30 40 IJEB Cc1nn(Cc2ccc(C(=O)Nc3sc4c(c3C#N)CCC4)o2)c(C)c1Br 2782133 YHBWFXIOMSRFGA-UHFFFAOYSA-N 445.342 4.578 30 40 IJEB C=CCn1c(SCC(=O)c2cc(C)n(C[C@H]3CCCO3)c2C)nnc1-c1ccccc1 3421695 MNGCLRPBCYSDKT-HXUWFJFHSA-N 436.581 4.703 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N[C@@H]2CCCc3ccccc32)nnc1-c1ccccc1OC 9512888 XZBCEHMBRQPLAO-LAUBAEHRSA-N 448.592 4.814 30 40 IJEB N#Cc1c(NC(=O)c2cnn3c2N[C@@H](c2ccco2)C[C@@H]3C(F)(F)F)sc2c1CCC2 12849220 ZKBOFHSGZZJHMX-CZUORRHYSA-N 447.442 4.811 30 40 IJEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 13569554 WBCOZMPAIVRROY-JOCHJYFZSA-N 432.476 4.862 30 40 IJEB COc1cc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)ccc1O 22056453 CAAKRPRWCVWYAO-SANMLTNESA-N 440.584 4.790 30 40 IJEB in-vitro CCN(CC(=O)NCc1cccs1)C(=O)c1ccccc1Sc1ccccc1C#N 32999688 CIVNHZZUKGIHPU-UHFFFAOYSA-N 435.574 4.549 30 40 IJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@@H]3c3ccc(C(C)C)cc3)c2c1 35164835 ZDMVOIYWMZPOKH-DEOSSOPVSA-N 432.520 4.827 30 40 IJEB COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2c(C)cc(C)cc2C)C(=O)N1C 101649800 LVRISRZUMWJQIC-IPVOUAOMSA-N 445.972 4.864 30 40 IJEB COc1ccc(/C=C2\S/C(=N/c3ccccc3)N(NC(=O)Cc3ccccc3)C2=O)cc1 104300091 SVJPULAUVKWIBG-QRPQPOARSA-N 443.528 4.573 30 40 IJEB COc1ccc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc1Br 409154742 HKGVEIGUHMPJKC-RQZCQDPDSA-N 429.295 4.566 30 40 IJEB C=CC(C)(C)c1[nH]c2ccccc2c1C[C@H](C(=O)OC)n1c(C)cc(OC)c(Cl)c1=O 1772591345 UTBHCEHILMWMMY-GOSISDBHSA-N 442.943 4.720 30 40 IJEB Cc1ccc(-n2c(SCC(=O)N[C@](C)(C#N)C(C)C)nnc2-c2cccc(C)c2)cc1 2624380 IPZMPOWEMSGQMU-XMMPIXPASA-N 433.581 4.698 30 40 IJEB C=CCc1cc(/C=C2/SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1O 9057201 KLUKDOFKYLEUPE-XDHOZWIPSA-N 440.477 4.664 30 40 IJEB CSc1ccc([C@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1 13567232 QFUJXTXKXMSJCR-FATZIPQQSA-N 433.577 4.965 30 40 IJEB CCc1ccc(N2C(=O)C[C@H](c3ccc(OC)c(OC)c3OC)C3=C2CCCC3=O)cc1 13567912 GYKLAVYHGZDAKP-LJQANCHMSA-N 435.520 4.802 30 40 IJEB O=C1Nc2ccc(Br)cc2/C1=N/N=C/c1ccccc1OCc1ccccc1 16480757 FPAGXMFVGGGWGJ-ZMOGYAJESA-N 434.293 4.803 30 40 IJEB O=C(Nc1ccccc1)N1C(=O)/C(=N\Nc2ccccc2)c2cc(Br)ccc21 18192668 NBHDEKUQPMARHU-PLRJNAJWSA-N 435.281 4.844 30 40 IJEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccc(Cl)cc1)n1nc(C(F)(F)F)nc1N2 19960064 NZXXAHVBQIXZPA-DIFFPNOSSA-N 434.805 4.959 30 40 IJEB COC(=O)[C@H](Oc1cccc2sc(/C(N)=N/C(=O)OC(C)(C)C)cc12)c1ccccc1 95080036 PXSJQPOFDBWZNE-LJQANCHMSA-N 440.521 4.835 30 40 IJEB CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2C/C(=N/O)[C@]2(C)[C@@H]([C@H](C)OC(C)=O)CC[C@@H]32)C1 118917658 PWYZUSCUVUESPE-QFRPDVOASA-N 433.589 4.969 30 40 IJEB Cc1cccc(NC(=O)COc2cccc(/C=C3\SC(=Nc4ccccc4)NC3=O)c2)c1 408527419 ALAOFOIGCZRXDE-JCMHNJIXSA-N 443.528 4.904 30 40 IJEB CCCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccccc1 408708886 MUTRZALBNKNSRI-UHFFFAOYSA-N 437.584 4.812 30 40 IJEB Brc1cc(/C=N\c2ccccc2I)oc1N1CCCC1 408815244 HALNNIZMFZSRDX-ZDLGFXPLSA-N 445.098 4.998 30 40 IJEB C#CCOc1ccc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1OCC 409302972 GCJARQGHRIZHEF-UHFFFAOYSA-N 429.520 4.737 30 40 IJEB CCOC(=O)[C@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@@H]1c1cccc(OC)c1 1079976 VUWPUHKEZLWXHU-TZIWHRDSSA-N 433.426 4.946 30 40 IJEB Cc1ccc(C2=NN(C(=O)CSc3nc(C)c(C)c(C)c3C#N)[C@H](c3ccco3)C2)o1 8708597 OFZPFRZLLYGOJY-IBGZPJMESA-N 434.521 4.843 30 40 IJEB Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)Nc3cccc(C#Cc4ccccn4)c3)c12 12528365 VTYSKKLJIKMIGA-UHFFFAOYSA-N 443.510 4.991 30 40 IJEB C=CCSc1ccccc1NC(=O)CCn1cnc2sc3c(c2c1=O)CCCC3 12771336 VOALBBBGJQDUGP-UHFFFAOYSA-N 425.579 4.644 30 40 IJEB CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@@H]1N(O)C(=O)NC1CCCCC1 13756649 HYVRIWOLXQVFBB-ZMPUUUETSA-N 445.614 4.674 30 40 IJEB COc1cccc(N/C(S)=C(/C(=O)c2ccc(Cl)s2)[n+]2ccc(N(C)C)cc2)c1 15911594 LQGDZLHPMJLEMB-UHFFFAOYSA-O 447.005 4.815 30 40 IJEB Oc1c(Cl)cc(Br)cc1/C=N/c1ccc(I)cn1 16430019 PYHASNQRHPQACI-FZSIALSZSA-N 437.462 4.558 30 40 IJEB Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)CCN1C(=O)CSc2ccccc21 32740679 ADSTXQNOKRFBSV-LNVKXUELSA-N 445.997 4.740 30 40 IJEB CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1 97944122 OEEGALPCHVLAOV-UHFFFAOYSA-N 442.629 4.899 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc(N(CC=C)S(=O)(=O)c3ccccc3)cc2)cc1 224377096 OBWKCBVTLDYXKC-UHFFFAOYSA-N 448.544 4.885 30 40 IJEB O=C(COc1ccc(/C=N\c2ccc(OCc3ccccc3)cc2)cc1)NC[C@@H]1CCCO1 408808615 MRMNMDSVAUNMMZ-VUMGZPTDSA-N 444.531 4.690 30 40 IJEB CCOC(=O)COc1c(Cl)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OCC 409107004 PQUSEUHYCLAZTD-YCPBAFNGSA-N 445.825 4.540 30 40 IJEB CC(C)Oc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1 409302122 FIHDEXQPYVZRIO-UHFFFAOYSA-N 428.330 4.952 30 40 IJEB C=CCc1ccccc1OCCn1c(CCCNC(=O)c2ccco2)nc2ccccc21 8871544 AIMSPUKUCOJVDB-UHFFFAOYSA-N 429.520 4.799 30 40 IJEB CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2C)cc1 9601448 NOUFBSNBTGVZDO-GOTYSUTNSA-N 431.945 4.637 30 40 IJEB CN(C(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C1(C#N)CCCCC1 9603974 HFVQWWIWPMELPK-UHFFFAOYSA-N 434.569 4.538 30 40 IJEB CC(C)Cn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1ccccc1F 9631935 VDLGISODBBBXIW-UHFFFAOYSA-N 443.935 4.996 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C/c2ccccc2I)c(C(F)(F)F)c1 13302081 KMPVMWCMUXNJRN-UFWORHAWSA-N 435.143 4.664 30 40 IJEB COc1cc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc(OC)c1O 13569162 CQYZEHKNXCZMFO-NYHFZMIOSA-N 432.476 4.664 30 40 IJEB N#Cc1cccc(S(=O)(=O)N(Cc2ccc(Br)cc2)c2ccccc2)c1 15395756 KOBZYZKNSSNHBQ-UHFFFAOYSA-N 427.323 4.716 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1nccs1)[C@@H]2c1ccco1 21722638 PIFMMJFUVOROKI-JOCHJYFZSA-N 448.548 4.991 30 40 IJEB CN(C)c1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccco2)cc1 102885714 GHVFAQGUFOJNHZ-JBCNATCCSA-N 436.895 4.621 30 40 IJEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=S)N(c2ccc(CC)cc2)C1=O 107944570 KNGLIKAVRIAYGF-CJLVFECKSA-N 442.540 4.798 30 40 IJEB O=C1NC(=Nc2ccccc2I)S/C1=C/c1cccc(Cl)c1 408749448 OUWPQRAWHLHDAH-NTEUORMPSA-N 440.693 4.836 30 40 IJEB CCC[C@@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccccc1OC 7157152 LBEBIAIBSJHNIA-PICPZKJQSA-N 425.554 4.844 30 40 IJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(\C)c2ccc(Cl)c(Cl)c2Cl)nc1 9836799 FGTGXSIDKXONLN-SSDVNMTOSA-N 449.791 4.908 30 40 IJEB C=C(C)CN(CC)C(=O)CSc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)[nH]1 12816412 XTCAISIRIQKLLH-UHFFFAOYSA-N 431.558 4.616 30 40 IJEB CCc1ccccc1N1C(=O)C[C@H](c2ccc(OC)c(OC)c2OC)C2=C1CCCC2=O 13567908 QIUWVWAHWXPNMO-GOSISDBHSA-N 435.520 4.802 30 40 IJEB CCCC/N=c1\scc(-c2cc(OC)ccc2OC)n1/N=C/c1ccc2c(c1)OCO2 16035397 LKLJQSBMWHRGGK-LNEMPMFCSA-N 439.537 4.546 30 40 IJEB N#Cc1ccccc1Oc1nc(CN2CCOCC2)nc2scc(-c3ccccc3)c12 25748670 FOTUIPRHNLULSW-UHFFFAOYSA-N 428.517 4.854 30 40 IJEB C=CCN1c2ccc(C(=O)NCc3ccccc3Cl)cc2-c2ccccc2S1(=O)=O 33271936 GWLWXRWZPJAQHM-UHFFFAOYSA-N 438.936 4.632 30 40 IJEB CSc1nc(N2CCN(Cc3ccccc3Cl)CC2)c2c(c1C#N)CC(C)(C)OC2 95472183 MIDKTOWLJXKLCC-UHFFFAOYSA-N 443.016 4.502 30 40 IJEB CCOc1ccc(S(=O)(=O)/N=C2/C=C(Nc3cccc(C)c3)C(=O)c3ccccc32)cc1 100822274 ZSOVKEYNFIXWCW-VYIQYICTSA-N 446.528 4.764 30 40 IJEB COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)cc1Cl 408791532 ZUVDVJMPNAUXDW-BHGWPJFGSA-N 446.290 4.601 30 40 IJEB Cc1oc(-c2ccccc2)nc1C(=O)[C@H](C#N)c1nc(O)c2c3c(sc2n1)CCCC3 513654026 IXAIPGBOVMVROQ-HNNXBMFYSA-N 430.489 4.729 30 40 IJEB Cc1ccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(-c4ccccc4)c(C)nc32)cc1 9478263 QOXFCSCNQPXJGO-LQKURTRISA-N 444.498 4.783 30 40 IJEB N#Cc1ccc(NC(=O)CSc2nnc3c(Cl)cc(C(F)(F)F)cn23)cc1Cl 9545624 FLFWFWSLMDZADJ-UHFFFAOYSA-N 446.241 4.657 30 40 IJEB Cc1cc(C)cc(OCc2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)o2)c1 19928341 DLYICGBSSNHMQK-UHFFFAOYSA-N 428.901 4.521 30 40 IJEB C=CCn1c(SCC(=O)N[C@H](c2ccccc2)c2ccc(Cl)cc2)nnc1C1CC1 21273880 KFNQKLLAMDQZQR-OAQYLSRUSA-N 438.984 4.993 30 40 IJEB COc1ccc([C@H](CNc2oc(-c3ccc(Cl)cc3)nc2C#N)N(C)C)cc1OC 27990744 OQIKEEGAQXCCOE-SFHVURJKSA-N 426.904 4.599 30 40 IJEB C=CCNC(=O)[C@]1(Cc2cccc(-c3cccnc3)c2)CCCN(C(=O)CC(C)(C)C)C1 72391245 BAONSLOQKGLULF-MHZLTWQESA-N 433.596 4.638 30 40 IJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Br)cc1)c1cccs1 85409818 LKGSROYWLBXUAD-CQSZACIVSA-N 447.335 4.750 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 100648435 PASKXSQBCUNCIT-BXKMTCNYSA-N 443.478 4.814 30 40 IJEB CC(C)c1ccc([C@@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 100914347 BIOYSYONEDKMJZ-NFPSEPLVSA-N 445.519 4.668 30 40 IJEB O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccccc1 102501857 JOXUUAMGHIRBOM-YDJIHCHBSA-N 433.847 4.665 30 40 IJEB C=CCN(c1ccc(Cl)c(C(=O)OC)c1)S(=O)(=O)c1cc(Cl)ccc1Cl 224942138 QAIQOCZETBOGRB-UHFFFAOYSA-N 434.728 4.815 30 40 IJEB C=CCc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCC(=O)O 408818258 ZUWMPMJQXLCACI-UYRXBGFRSA-N 439.489 4.518 30 40 IJEB Cc1ccnc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c2C)c1 409172515 JSMOSVLXNLEAAU-CIAFOILYSA-N 428.517 4.906 30 40 IJEB COc1cccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(=O)Nc4ccc(C#N)cc4)c3N2)c1 8926626 LPOKDMVFCIKAGW-MOPGFXCFSA-N 441.413 4.676 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 9019773 DWIRDYQOZJDEMO-JTHBVZDNSA-N 449.547 4.750 30 40 IJEB N/C(=N/OC(=O)Nc1cccc(C(F)(F)F)c1)c1ncc(C(F)(F)F)cc1Cl 12957009 FDQDJSQIWMSGPM-UHFFFAOYSA-N 426.704 4.642 30 40 IJEB Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccnc3)C(C#N)(C#N)[C@@H]3C=Cc4ccccc4N23)c(C)c1 16037442 WQPKITSKVGYYQI-NXCFDTQHSA-N 430.511 4.983 30 40 IJEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(O)n[nH]c1N2 18200268 SIZCUYYRPHKPGZ-BDJLRTHQSA-N 431.370 4.565 30 40 IJEB C[C@H](O/N=C(/N)c1cccc(OCc2cccnc2)c1)C(=O)Nc1ccc(C(C)(C)C)cc1 97571551 KLMIAYIJVXZGQE-SFHVURJKSA-N 446.551 4.622 30 40 IJEB O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1 104108600 AVYBKNPLQYZXJZ-MRJHHRETSA-N 448.862 4.870 30 40 IJEB C=CCSc1nnc(NC(=O)C2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)s1 223305577 IKZSOGVQZCLQTG-UHFFFAOYSA-N 443.425 4.974 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2cc(C)ccc2C)cc1)S(=O)(=O)c1ccccc1 224469173 FTTCJZWZVHXAGC-UHFFFAOYSA-N 434.561 4.933 30 40 IJEB Cc1ccc(-n2nc(C(=O)O)c(/C=C\c3ccc(Cl)cc3Cl)c(C#N)c2=O)cc1 409198674 JMEIXEXTDSUKJA-UITAMQMPSA-N 426.259 4.588 30 40 IJEB O=C(COc1ccc(/C=N/c2cccc(C(=O)O)c2)cc1Cl)Nc1ccccc1F 409377870 LVNMANHODAPXDF-BRJLIKDPSA-N 426.831 4.945 30 40 IJEB Cc1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cc5ccccc5nc3O)CC(=O)O4)C2=O)o1 604404983 NCLUYZSTWPIDQM-BYINCCNUSA-N 439.423 4.899 30 40 IJEB biogenic CCc1ccc(OCC(=O)Oc2c(Br)cc(C#N)cc2Br)cc1 822239 LODLLDVMTIKBGI-UHFFFAOYSA-N 439.103 4.630 30 40 IJEB CC/N=C1\S[C@@H](CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCCC1 986998 XYTSGRASIQPJSI-VFOOBRQFSA-N 428.385 4.975 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C)c(F)c2)nc2sc3c(c2c1=O)CCCC3 2193625 BCTZGOLHSFDDDG-UHFFFAOYSA-N 443.569 4.701 30 40 IJEB CC(C)[C@](C)(C#N)NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 3397592 CSFLIVVJMJZNJP-KRWDZBQOSA-N 427.020 4.630 30 40 IJEB Cc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C2=O)cc1 8815767 AVGIRNATYURMHJ-CIAFOILYSA-N 443.484 4.802 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)cc1 20454706 XMQFKJYLRMQNDA-UHFFFAOYSA-N 442.924 4.958 30 40 IJEB C=CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nnc1-c1ccoc1C 23936831 AXCFWGCPGYFXPZ-UHFFFAOYSA-N 439.566 4.575 30 40 IJEB O=C(c1ccc(C/N=C(\O)CCc2ncc(-c3ccc(F)cc3F)o2)cc1)N1CCCC1 32901135 IGOVHZAONRMAFF-UHFFFAOYSA-N 439.462 4.945 30 40 IJEB Cc1cc(Br)ccc1/N=C1\NC(=O)/C(=C/c2ccc(N3CCCC3)o2)S1 59138443 MEIIUTJXCXFRCE-WJDWOHSUSA-N 432.343 4.842 30 40 IJEB CCCc1nc(S/C(=C\c2cn(Cc3ccc(C#N)cc3)c3ccccc23)C(=O)O)n[nH]1 408631897 MXQCCZUSQAKZCD-MTJSOVHGSA-N 443.532 4.850 30 40 IJEB C=CCOc1c(OC)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531385286 UWASFVIRLLQAAB-WPWMEQJKSA-N 441.487 4.528 30 40 IJEB CCOc1ccc(/N=C2/S/C(=C\c3cc(OC)c(OC)c(OC)c3)C(=O)N2CC)cc1 1011918 VKDVFVVOMACYGO-QIEPSYMVSA-N 442.537 4.735 30 40 IJEB COC(=O)c1ccc([C@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3onc(C)c32)cc1 8990473 JGMPWZVKYWJRFY-FDDCHVKYSA-N 444.487 4.736 30 40 IJEB CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)OC)cc3)N(C)C2=O)c(OCC)c1 9137963 OTVHFNMNVZWDBK-RLYGRLLTSA-N 440.521 4.504 30 40 IJEB CCc1c(C)sc2nc(S[C@@H](C#N)Cc3ccccc3)n(C[C@@H]3CCCO3)c(=O)c12 12898174 HUGQWLDFCCLTSS-ZWKOTPCHSA-N 439.606 4.735 30 40 IJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(Br)cc1)n1ncnc1N2 18197385 NWQJJNNLGPNSBI-SGTLLEGYSA-N 427.327 4.518 30 40 IJEB N#Cc1ccc(CN2CCCN(C(=O)CCCCc3nc4ccccc4s3)CC2)cc1 23753215 ZKHOJCXWOWVLBN-UHFFFAOYSA-N 432.593 4.615 30 40 IJEB COc1ccc(OC)c(-n2c(SCc3cccc(C#N)c3)nc3ccccc3c2=O)c1 67258954 VADCHKRQIXTVFT-UHFFFAOYSA-N 429.501 4.567 30 40 IJEB 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(-c2ccc(Cl)c(Cl)c2)o1 100386821 HNTJFVNJZYXPAF-NAZPSWEBSA-N 427.287 4.640 30 40 IJEB FC(F)c1cc(-c2ccc(Cl)cc2)nc(N/N=C/c2ccn(CC(F)(F)F)n2)n1 252482101 CYCAQBLJZRBCCC-KTZMUZOWSA-N 430.768 4.939 30 40 IJEB C=CCOc1c(Br)cc([C@@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc1OC 408571527 OVFSVLMIJOBZEJ-MRXNPFEDSA-N 431.286 4.912 30 40 IJEB C=CCOc1ccc(Br)cc1/C=C1/SC(=S)N(n2c(C)ccc2C)C1=O 409205670 SECUAXDDYBXRHU-GZTJUZNOSA-N 449.395 4.970 30 40 IJEB C=CCn1c(CSCc2ccccc2)nnc1SCC(=O)Nc1ccc(OC)cc1 409358816 GXCCLNBKMJOAGB-UHFFFAOYSA-N 440.594 4.637 30 40 IJEB O=C1C(O)=C(CCCc2ccc(S(=O)(=O)c3ccccc3)cc2)C(=O)c2ccccc21 4878620 MNEWKIXHZDUOJS-UHFFFAOYSA-N 432.497 4.733 30 40 IJEB CCCCOC(=O)c1ccc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)cc1 6142129 FFXIOSOICQKDBF-UHFFFAOYSA-N 436.533 4.891 30 40 IJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc([C@H](C)CC)cc3)nnc12 9717172 WGIKLYLCGUEDIM-MRXNPFEDSA-N 432.549 4.719 30 40 IJEB N#Cc1nc(-c2ccc(Cl)cc2Cl)oc1N1CCN(C(=O)c2ccc(F)cc2)CC1 12418506 PDQTUCAZMIDYDI-UHFFFAOYSA-N 445.281 4.622 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)C)cc1 102862695 YFHXNANXYMVFAD-JBCNATCCSA-N 427.928 4.922 30 40 IJEB C=CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc1OCC 106761518 FTYOLRGZDWTUMA-PGMHBOJBSA-N 425.506 4.765 30 40 IJEB O=C(COc1ccc(/C=N\c2ccc(Oc3ccccc3)cc2)cc1)NC[C@@H]1CCCO1 408809262 NQSHYVLVSIHNMA-RWJNZEQESA-N 430.504 4.904 30 40 IJEB Cc1cc2c3c(c1)/C(=N\c1ccc(Cl)cc1)C(=O)N3C(C)(C)C=C2CN1CCOCC1 618256665 LDSUUBANMUGRCF-HPNDGRJYSA-N 435.955 4.624 30 40 IJEB 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(-c2cc(Cl)ccc2Cl)o1 1529320705 PKJMXLNVWDCRHV-QWBYYDDESA-N 427.287 4.640 30 40 IJEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/N=C1\C(=O)Nc2c(Cl)cc(Cl)cc21 3275880 OZQIFTTUSOXMSU-NUGSKGIGSA-N 432.698 4.916 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 8895279 HXBBMSKXFBOXRQ-QHCPKHFHSA-N 426.472 4.738 30 40 IJEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2Cc2ccccc2)cc1 9424052 FGYUMFJDYQIKPC-XMMPIXPASA-N 441.483 4.545 30 40 IJEB CN(C)S(=O)(=O)c1ccc(Cl)c(/N=C/C(Br)=C/c2ccccc2)c1 12556075 SAHAMNFJJDDHEC-OOAUROHBSA-N 427.751 4.729 30 40 IJEB O=C1C2=C(Nc3[nH]c(N4CCCCC4)nc(=O)c3[C@@H]2c2ccc(Cl)cc2)c2ccccc21 40382623 ZIYOACVARVRGBS-GOSISDBHSA-N 444.922 4.579 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccccc3)cnn1[C@@H]2c1ccc(F)cc1 44859128 LSBPREWKPCJAIC-JOCHJYFZSA-N 430.483 4.933 30 40 IJEB C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(OCC)c1OCc1ccccc1C#N 59104166 ZCROIGAZQNVHES-ZQQCWGMFSA-N 447.560 4.796 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(OC)cc5)[C@H](C)C4)[C@H]3C[C@H]12 85889064 NXYQZNKEFFIDPK-PDFBARFQSA-N 438.612 4.520 30 40 IJEB CCCCCCCOc1ccc(C(=O)N(Cc2cccs2)[C@H]2CCS(=O)(=O)C2)cc1 97952949 RXXVJRIITWJGQC-FQEVSTJZSA-N 449.638 4.927 30 40 IJEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(Cl)c(C(=O)O)c3)c2C)SC1=S 408818766 OTSVHURMBOLNIS-MFOYZWKCSA-N 432.954 4.833 30 40 IJEB O=C(COc1ccc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)cc1)Nc1ccccc1 408965715 XIDWGPPGKUMUKP-KGENOOAVSA-N 447.491 4.735 30 40 IJEB FC(F)(F)C(F)(F)C(F)(F)N/N=C\c1ccc(OCc2ccc3c(c2)OCO3)cc1 409041378 VJSXRETVMOITSM-KJJARBMXSA-N 438.299 4.708 30 40 IJEB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2c(C)n(C)n(-c3ccccc3)c2=O)o1 973429 BGZRRJQGKUCEPS-JVWAILMASA-N 437.503 4.989 30 40 IJEB COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccc(F)cc1Cl 2791473 BGXOCEFSXVCPLI-LIMNOBDPSA-N 442.850 4.767 30 40 IJEB Cc1c(C)n(Cc2ccco2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 9305790 IOEYNNWRVMDJKS-KIBLKLHPSA-N 434.887 4.541 30 40 IJEB Cc1ccc(S(=O)(=O)/N=C2\C=CC(=O)C(Sc3nc4ccccc4s3)=C2)cc1 12040702 POSKZGKNFCRYNW-HYARGMPZSA-N 426.544 4.550 30 40 IJEB C=CCN(C(=O)c1cccc(Cl)c1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 12807767 RUWQWFGCNFFZFB-UHFFFAOYSA-N 432.954 4.700 30 40 IJEB CCOc1cc(/C=C/C(=O)c2cccc(N3CCCC3=O)c2)cc(Br)c1OC 12918058 XRSBJBUWNCGVKZ-MDZDMXLPSA-N 444.325 4.879 30 40 IJEB CCCC(=O)Nc1ccc(-c2csc(NC(=O)[C@H](C)Oc3ccc(C#N)cc3)n2)cc1 13108262 IVRQCTWLCOPTAV-HNNXBMFYSA-N 434.521 4.826 30 40 IJEB CC[C@@H](Sc1ncc(-c2ccccc2)nn1)C(=O)Nc1sc2c(c1C#N)CCCC2 13494689 KQNYSSPALGJWSY-GOSISDBHSA-N 435.578 4.860 30 40 IJEB Cc1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1Br 13895216 PHVWLACKMJYGDB-DAFNUICNSA-N 433.309 4.977 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@H]2c2ccc(N(CC)CC)cc2)cc1 16742388 KZBMBBINTITJFM-DEOSSOPVSA-N 446.547 4.862 30 40 IJEB C=CCn1c(SCc2nc3ccccc3c(C)c2C(=O)OC)nc2ccccc2c1=O 17656222 UWZWPPZNDVNTIG-UHFFFAOYSA-N 431.517 4.518 30 40 IJEB Cc1ccc2cc(C#N)c(NCCNC(=O)Nc3ccccc3C(F)(F)F)nc2c1C 35291910 WQJDUCIKIFVJNF-UHFFFAOYSA-N 427.430 4.976 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)c(OC)c1 100455274 QVBCIMMCPPVYJW-HOGKFDNTSA-N 449.890 4.984 30 40 IJEB O=P(OCC(F)(F)C(F)F)(OCC(F)(F)C(F)F)OCC(F)(F)C(F)F 103624400 YZQXAGZTJRSUJT-UHFFFAOYSA-N 440.117 4.846 30 40 IJEB O=[N+]([O-])c1ccc(/C=N\C(/N=C\c2ccc([N+](=O)[O-])cc2)c2ccc([N+](=O)[O-])cc2)cc1 104157140 QZVYSEWLBUKSNA-SJZPPUTKSA-N 433.380 4.648 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2c(F)cccc2F)cc1)S(=O)(=O)c1ccccc1 224472948 DAKUVSAJEXQANT-UHFFFAOYSA-N 442.487 4.594 30 40 IJEB CC(C)N(/N=C/c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1)c1ccc([N+](=O)[O-])cc1 408894293 PPXOVPFURRJFMH-BUVRLJJBSA-N 448.435 4.971 30 40 IJEB CCOc1c(Br)cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)cc1Br 408908384 CAXDJNMAVJUOQY-NVMNQCDNSA-N 443.095 4.965 30 40 IJEB COc1ccc(-n2cccc2/C=C2\SC(=Nc3ccc(C(=O)O)cc3C)N(C)C2=O)cc1 408953182 ORHSCSNGZALYFR-NGZUUMTHSA-N 447.516 4.726 30 40 IJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(SC)cc2)C1=O 409008063 VNMMHTIHTQGVGO-AQTBWJFISA-N 439.558 4.578 30 40 IJEB CCN(CC)c1ccc(/C=N/N(C)CCN(C)/N=C/c2ccc(N(CC)CC)cc2)cc1 4676365 HHQKHCBLIXHWBX-GPAWKIAZSA-N 436.648 4.611 30 40 IJEB COc1ccc(NC(=O)C[C@H]2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1 8386301 JKDGIAXNGCBGJK-MONKAWABSA-N 443.613 4.989 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(F)cc2)[C@H]1c1ccc(C(C)C)cc1 9271378 MUJQIMGPFHXIBT-ZHHPLPSFSA-N 438.543 4.713 30 40 IJEB Cc1ccc(/C=N/n2c(-c3ccc(Br)cc3)cs/c2=N\C[C@H]2CCCO2)o1 13112195 TUIYRTGTKHIZNR-AFPOGJCSSA-N 446.370 4.842 30 40 IJEB COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)Nc3ccccc3C#N)n2)cc1 14152959 QJQKLNVDHHSEMZ-UHFFFAOYSA-N 444.438 4.773 30 40 IJEB CC(/C=C1\SC(=S)N(CC(=O)N(CCC#N)c2ccccc2)C1=O)=C\c1ccccc1 16712728 SXGYVLFJTSQXHB-KPVYVFMXSA-N 447.585 4.781 30 40 IJEB N#Cc1cc2c(N)c(C(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)sc2nc1N 18179577 UPVNCTLGJQDPRH-UHFFFAOYSA-N 445.348 4.622 30 40 IJEB CSc1nc(-c2ccc(Cl)cc2)c(C#N)c(N2CCN(c3ccc(F)cc3)CC2)n1 19820560 DODKMGWTJQIQSW-UHFFFAOYSA-N 439.947 4.856 30 40 IJEB COc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]3c2ccccc2)c1 44859286 YYHPCNLRJGGAKJ-QHCPKHFHSA-N 442.519 4.802 30 40 IJEB C/C(=N\Nc1nc(Nc2ccccc2)nc(N2CCCCC2)n1)c1c[nH]c2ccccc12 59417924 VIEADVGFZBKWLH-OCSSWDANSA-N 426.528 4.923 30 40 IJEB O=[N+]([O-])c1cc(C(F)(F)F)ccc1N/N=C\c1cc2c(cc1Br)OCO2 409102933 UTDMSRAPXGOAIF-IOXNKQMXSA-N 432.152 4.551 30 40 IJEB N#Cc1c(N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)sc2c1CCCC2 862720 UAGGBEBMAOOQGE-MXXWWZHRSA-N 436.536 4.895 30 40 IJEB C[C@@H](OC(=O)c1ccc(NC(=O)CC#N)cc1)C(=O)Nc1ccc(Oc2ccccc2)cc1 15925036 NEJJDEKXNZUHMG-QGZVFWFLSA-N 443.459 4.515 30 40 IJEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2NCc2ccccc2)cc1 32828656 VHIZISGDGSNKIU-QFIPXVFZSA-N 428.517 4.589 30 40 IJEB Cc1c(Cl)ccc2c1NC(=O)/C2=C1\S/C(=N/c2cccc(C(F)(F)F)c2)NC1=O 96836128 ITSISOWLFAMUFZ-SQFISAMPSA-N 437.830 4.881 30 40 IJEB C=CCc1cc(/C=C2/NC(=O)N(CCC)C2=O)cc(OC)c1OCc1ccc(Cl)cc1 409230103 BNGALTZUYXYVAS-DEDYPNTBSA-N 440.927 4.959 30 40 IJEB Cn1cc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 1531169804 QTUCZQYFAXZAKJ-MSXFZWOLSA-N 437.341 4.830 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(-c4ccccc4O)nc3c1[C@H]2c1ccccc1 2401765 CMQUCFDLGPRXPF-FQEVSTJZSA-N 438.487 4.664 30 40 IJEB Cc1ccc(-c2nnc(SCC(=O)N[C@@](C)(C#N)C(C)C)n2-c2ccc(C)cc2)cc1 9508989 LDBYLBDVNQXYDN-DEOSSOPVSA-N 433.581 4.698 30 40 IJEB CC1=NN(c2nc(-c3ccccc3O)cs2)C(=O)/C1=N\Nc1ccccc1C(F)(F)F 15223275 KNTSZXLNVAMQJV-ONUIUJJFSA-N 445.426 4.725 30 40 IJEB N#Cc1cc([N+](=O)[O-])cnc1N1CCN(Cc2ccc(-c3ccccc3Cl)s2)CC1 32829548 HUJUUERFQCFNHR-UHFFFAOYSA-N 439.928 4.566 30 40 IJEB C=CCn1c(SCC(=O)N(c2ccccc2)c2ccccc2)nnc1-c1cccnc1 35655287 NJGFLYNOBGLQQA-UHFFFAOYSA-N 427.533 4.983 30 40 IJEB O=C(O)c1ccc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)cc1Cl 59942104 DGUJHFOLFATLEK-AWQFTUOYSA-N 430.760 4.561 30 40 IJEB Cc1[nH]nc(NC(=O)/C=C/c2ccc(OCC#N)cc2)c1-c1cccc(Br)c1 79016057 CPDSMZDVSDKGIU-JXMROGBWSA-N 437.297 4.702 30 40 IJEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O 408809465 HPNRJCPWSTZGRM-XSFVSMFZSA-N 432.863 4.724 30 40 IJEB COc1cc(N2CCCC2)c(OC)cc1/C=N\c1cccc(I)c1 409096802 LCIUWMMQRFQTFU-BKUYFWCQSA-N 436.293 4.659 30 40 IJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc2c(c1)OCO2 2066351 NAFBNDATGXJXQT-QFIPXVFZSA-N 425.525 4.753 30 40 IJEB C[C@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)N[C@@H](C)c2ccccc2)C1 13644081 QUJKLQMUQPLXGG-YOUFYPILSA-N 427.552 4.597 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1[C@@H](C)Oc1ccccc1 13850626 SACSPWUQEPWFCG-QGZVFWFLSA-N 438.553 4.734 30 40 IJEB COc1ccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)cc1Br 16226579 PRJZEGGPEACBRF-REZTVBANSA-N 430.052 4.585 30 40 IJEB C=CCn1ncc(CN2CCC[C@H]2Cn2c(C(F)(F)F)cc(=O)c3cc(C)ccc32)c1C 19219912 VCSLNEYSIFFOQV-IBGZPJMESA-N 444.501 4.684 30 40 IJEB CC(C)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCC(=O)O)cc1 20102542 VXNKEZJRXSQNOL-FQEVSTJZSA-N 427.884 4.516 30 40 IJEB Cc1ccc(C(=O)C2=CN(c3ccc4c(c3)OCCO4)c3ccccc3S2(=O)=O)c(C)c1 32984267 SJEXIOUGGFWGLL-UHFFFAOYSA-N 447.512 4.724 30 40 IJEB C=CCN1C(=O)/C(=C\c2csc(N(C(C)=O)c3cccc(C)c3C)n2)SC1=S 96663131 BOPRAIUJEUWCFX-LICLKQGHSA-N 429.592 4.832 30 40 IJEB COc1cc2c(cc1/C=C1/S/C(=N/c3ccccc3)N(Cc3cccnc3)C1=O)OCO2 100982280 KMXSDOCGGMZWAS-FLUGPJFHSA-N 445.500 4.623 30 40 IJEB C=CCN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(OC)c(OC)c1 224807421 LTSANGSUPSWECD-UHFFFAOYSA-N 435.851 4.757 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc(Cl)c3Cl)C(=O)[C@@H]12 408620518 JUKXWVBKWHJXQC-IYZJKTGWSA-N 448.305 4.743 30 40 IJEB CCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc1OC 409059306 WFYXZTOCXNZAGB-PGBYLALNSA-N 440.521 4.806 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 1531227174 XHLJHPLVAHFRRJ-UFFVCSGVSA-N 449.692 4.555 30 40 IJEB COc1cc(/C=C2\S/C(=N\c3ccc(Cl)c(C(F)(F)F)c3)NC2=O)ccc1O 2452936 KKMFOHQVRHVAKE-CHHVJCJISA-N 428.819 4.965 30 40 IJEB O=[N+]([O-])c1ccc(F)c(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 8384828 HQDYSDFXVYLGST-ZVHZXABRSA-N 444.430 4.852 30 40 IJEB COc1cc(-c2nnc(COc3ccc(-c4ccc(C#N)cc4)cc3)o2)cc(OC)c1OC 9336240 ZTNCABAZLLPGGQ-UHFFFAOYSA-N 443.459 4.880 30 40 IJEB Cc1cc(OCc2nnc(SCC(=O)Nc3sc(C)c(C)c3C#N)o2)ccc1Cl 12492487 KPKPOFGPDZUGOZ-UHFFFAOYSA-N 448.957 4.891 30 40 IJEB C=CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)NC1CCCCC1 13843034 XYSNVLLWOWKDFW-UHFFFAOYSA-N 428.602 4.708 30 40 IJEB CSc1ccccc1/N=C1\C(=O)N(CN2CCN(c3ccccc3)CC2)c2ccccc21 16248806 XKABJHHKOUPIHM-RFBIWTDZSA-N 442.588 4.656 30 40 IJEB Cc1oc(-n2cccc2)c(C#N)c1C(=O)NCc1ccccc1-c1ccc(CN(C)C)cc1 25521595 VZFWTMNSAGZRKV-UHFFFAOYSA-N 438.531 4.909 30 40 IJEB COc1ccc(CN[C@@](C)(CNC(=O)OC(C)(C)C)CC(C)C)cc1OCCCC#N 89802397 OCDQDRTYEDCPHF-XMMPIXPASA-N 433.593 4.797 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccc(Oc2ccccc2)c1 102798365 OIUVGBDUWFNQEL-SBXHHDGASA-N 443.499 4.937 30 40 IJEB Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=Cc3c(O)ccc4ccccc34)cc2)n1 254524349 ZVZHEPKQSCAJQF-UHFFFAOYSA-N 432.505 4.504 30 40 IJEB CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Br)c1OC 408898673 RCTOYDSVUAZVIM-UHFFFAOYSA-N 446.341 4.557 30 40 IJEB O=C1NC(=Nc2ccccc2Cl)S/C1=C/c1ccc(Br)c([N+](=O)[O-])c1 409200674 JPIYNZBCXWKKMD-RIYZIHGNSA-N 438.690 4.902 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1 409305277 UPCGVSUYKJUBLO-AWEZNQCLSA-N 427.346 4.621 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(O)ccc2ccccc12 409323476 ODOZYKRUSKPMOU-UHFFFAOYSA-N 436.309 4.853 30 40 IJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccc(O)c3)sc2c1 796063 NWYVXXSFKHTDLG-LJQANCHMSA-N 432.457 4.686 30 40 IJEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)cc1 8917786 DFVHOBQNRCKDCL-CFRMEGHHSA-N 446.455 4.590 30 40 IJEB biogenic Oc1c(Cl)cccc1/C=N/Nc1nnc2c3ccccc3n(Cc3ccccc3)c2n1 13475905 MEXSSPNEFHXYTE-DHRITJCHSA-N 428.883 4.833 30 40 IJEB C=CCn1c(SCC(=O)c2ccc(Cl)s2)nnc1[C@@H]1COc2ccccc2O1 14242656 VXMXSZKLADWPCT-HNNXBMFYSA-N 433.942 4.667 30 40 IJEB COc1ccc(CN/N=C/c2cc(C)n(-c3ccc(Cl)c([N+](=O)[O-])c3)c2C)cc1OC 20196265 VQJJLRHWMOVJPV-DHRITJCHSA-N 442.903 4.797 30 40 IJEB CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 21721916 PBXKFFGDDGDQLD-VWLOTQADSA-N 435.543 4.968 30 40 IJEB Cc1c(Cl)cccc1NC(=O)C[C@@H]1S/C(=N/c2nc3ccccc3s2)N(C)C1=O 101649695 UZUDIJGDOQQCSV-XGTYDZQNSA-N 444.969 4.848 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(C(C)C)cc2)cc1 102797336 NPOASZLNGVPQFF-NHFXJNLRSA-N 449.532 4.605 30 40 IJEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(OCc4ccccc4C#N)cc3)C2=O)s1 108996126 PBQAIQWDEDYKCG-NEORNSOTSA-N 446.557 4.969 30 40 IJEB C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1 224807631 ZEPLPMMHPFTRPO-UHFFFAOYSA-N 439.533 4.664 30 40 IJEB COc1cc(-c2nc3ccc(Br)cn3c2/N=C/c2ccccc2O)ccc1O 408721788 YMIAEAGBZCPAHD-FOKLQQMPSA-N 438.281 4.934 30 40 IJEB Cc1cc(/C=N\c2ccc(O)c(C(=O)O)c2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2 409384310 ASPJRDNUCNFTNZ-MYKKPKGFSA-N 438.505 4.887 30 40 IJEB Cc1ccc(-c2noc(CCC(=O)N[C@@H](C#N)c3ccc(Cl)c(Cl)c3)n2)cc1F 505964613 CVPYXBQKKXDJEP-KRWDZBQOSA-N 433.270 4.805 30 40 IJEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1 8846234 MVWVQCDGKPJLDQ-XMMPIXPASA-N 438.483 4.807 30 40 IJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C)o1 19973775 AAOJOBRZBNQXNK-FQEVSTJZSA-N 430.932 4.552 30 40 IJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 20130220 JBGQLNYTRDERDY-HXUWFJFHSA-N 447.362 4.914 30 40 IJEB O=C1CC(c2cccs2)CC(=O)C1=C1N(Cc2ccccc2)CCN1Cc1ccccc1 20800773 SXRCYWUXRUVTOR-UHFFFAOYSA-N 442.584 4.993 30 40 IJEB CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N/N=C(/C)c1ccc2ccccc2c1 35242994 AQEHEEXNZDDRJL-KQWNVCNZSA-N 440.525 4.615 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccc(C)c(N(C)S(=O)(=O)c3ccccc3)c2)c1 224299649 WGDVFYMZBMIPHR-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 224785833 PXKCDUUVLMDNSZ-UHFFFAOYSA-N 445.722 4.700 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 253565112 HHYJFDVMDIHQTN-DQCSXVQWSA-N 441.314 4.713 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2Cc2ccccc2)nnc1-c1ccncc1 2623936 SPYQBDATAGNXHY-UHFFFAOYSA-N 441.560 4.848 30 40 IJEB Cc1ccc(C(=O)Oc2ccc3ccccc3c2/C=N/N2C(=O)c3ccccc3C2=O)cc1 3088571 KRGWNSJRBHNSBI-LQKURTRISA-N 434.451 4.998 30 40 IJEB C=CCn1c(SCC(=O)N(C(C)C)C(C)C)nc2scc(-c3ccco3)c2c1=O 3370793 UAKFDURSLUNTGX-UHFFFAOYSA-N 431.583 4.642 30 40 IJEB CCN1C(=O)[C@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1cccc(C(F)(F)F)c1 8385113 PNFZODLOGOLONL-VUDXFGETSA-N 435.471 4.994 30 40 IJEB N#Cc1ccc(NC(=O)CSc2nnc(-c3ccc(Cl)cc3)n2Cc2ccco2)cc1 9664554 SOOZONXOCKTUER-UHFFFAOYSA-N 449.923 4.842 30 40 IJEB Cc1ccccc1C(=O)N1CCN(c2oc(/C=C/c3ccc(Cl)cc3)nc2C#N)CC1 12418614 PTDQILIITLDIFM-DHZHZOJOSA-N 432.911 4.641 30 40 IJEB C=CCn1c(SCC(=O)N(C)Cc2cccc(Cl)c2)nc2cc(Cl)ccc2c1=O 12749185 IQECYHOXXBMWJM-UHFFFAOYSA-N 448.375 4.640 30 40 IJEB c1ccc(CN2Cc3cc4cc5c(cc4nc3S/C2=N\C[C@@H]2CCCO2)OCO5)cc1 13511118 LRJZXFGFHYSUOB-LYEHZDMLSA-N 433.533 4.606 30 40 IJEB C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2ccc(C)c(C)c2)c2cc(Cl)ccc21 32097434 DROAATOJVZSSSD-DEOSSOPVSA-N 432.911 4.953 30 40 IJEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cc(C)ccc4OC)CC3)c2c1 44167705 LVWXRRFOYRQWJJ-UHFFFAOYSA-N 444.535 4.677 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(CC)cc2)cc1 102929834 AEQPVPOADZVJPL-AYWGPLOBSA-N 446.503 4.961 30 40 IJEB CCOc1cc(/C=C2\SC(=Nc3cccc(Cl)c3C)NC2=O)ccc1OCC#N 408987754 GNDCHRCMPSGKOY-UNOMPAQXSA-N 427.913 4.841 30 40 IJEB CCOC(=O)CCSc1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)c1C#N 804130 SSBRIRQFBKLTKZ-UHFFFAOYSA-N 440.443 4.702 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 1501949 MHLQEKUNWVJTTL-ZKKFKWFVSA-N 448.305 4.743 30 40 IJEB biogenic CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1OC 2063663 ZMIMUKAJVURVFX-JOCHJYFZSA-N 427.541 4.651 30 40 IJEB ClC(Cl)(Cl)C(c1ccc(OC[C@@H]2CO2)cc1)c1ccc(OC[C@H]2CO2)cc1 3122833 INXAGJIAAKLIMV-DFNIBXOVSA-N 429.727 4.744 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccccc2F)cc1 9046304 GAHZMYRYLSJDMJ-HSZRJFAPSA-N 446.478 4.788 30 40 IJEB COc1ccc(/C=N/O[C@@H](C)C(=O)N2CCc3ccccc3C2)cc1OCc1ccccc1 13137862 AVDSMIUSVICNAC-VJKRCDFGSA-N 444.531 4.598 30 40 IJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2[nH]nc(O)c2[C@H]3c2ccc(C)c(C)c2)cc1OC 18197295 GHIGEHBECLKRGT-JTSKRJEESA-N 445.519 4.708 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(C(=O)c2cccnc2)C1 19015801 GZGBSHGBXYZODE-MUUNZHRXSA-N 439.559 4.516 30 40 IJEB O=[N+]([O-])c1cc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)ccc1Cl 19807938 OUAAZFLOWQCWRL-WGOQTCKBSA-N 432.911 4.970 30 40 IJEB COc1cc(/C=C2/CC/C(=C/c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC 34869324 JKCXONUCRFROOH-XFQWXJFMSA-N 440.492 4.568 30 40 IJEB Cc1ccc(C2=NN(C(=O)C[n+]3ccc(Cc4ccccc4)cc3)[C@H](c3ccco3)C2)cc1 48303710 QQNOVQATFFYCPQ-SANMLTNESA-N 436.535 4.844 30 40 IJEB CC(C)c1ccc(/C=C2/S/C(=N\[C@H]3C(=O)C=CCC3=O)N(c3ccccc3)C2=O)cc1 101027509 AKBBGRQRKONFHU-XCOZPBQXSA-N 430.529 4.754 30 40 IJEB CCOc1ccc(NC(=O)COc2ccccc2C=C2C(=O)c3ccccc3C2=O)cc1 408576577 XCKZLWZNSJJCKD-UHFFFAOYSA-N 427.456 4.565 30 40 IJEB CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)ccc1OC(C)=O 409295459 DPQSLFFGDATIDB-UHFFFAOYSA-N 433.508 4.650 30 40 IJEB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccc(F)cc4)o3)c2C#N)C1 925464 YCPRBKIEFZVVKC-LLVKDONJSA-N 428.514 4.664 30 40 IJEB CCc1nnc(S)n1/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)c(OC)c1 8790696 MQUIVEBIESMEKC-LSHDLFTRSA-N 437.352 4.906 30 40 IJEB COc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1cccc2ccccc12 9233423 DKWWYOXWFGPZBB-OPEKNORGSA-N 437.297 4.664 30 40 IJEB O=C(/C=C\Nc1ccc(I)cc1)c1ccc(Br)cc1 9434987 STDKBDSNSFLING-KTKRTIGZSA-N 428.067 4.862 30 40 IJEB C=CCOc1cccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2cc(C)on2)c1 10233021 QEDOWNULHQUBTI-QFIPXVFZSA-N 428.444 4.712 30 40 IJEB C=CCN1C(=O)/C(=C/c2cccc(OCCOc3cccc(OC)c3)c2)SC1=S 13892939 JOHZMWWBJGKGFV-ZHZULCJRSA-N 427.547 4.540 30 40 IJEB CCCN1CC=C2C(C)=C(N)C(C#N)(C#N)[C@@H](c3ccc(OC(C)C)c(OCC)c3)[C@@H]2C1 95481011 BZHILYJWICFEAY-QPPBQGQZSA-N 434.584 4.504 30 40 IJEB COc1ccc(C(=O)/C(=C/Nc2ccc(Br)cc2)C(=O)C(F)(F)F)cc1 100862428 PGKCHTYFUDPIEG-GDNBJRDFSA-N 428.204 4.768 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@@H]1c1cccc(Oc2ccccc2)c1 102798366 OIUVGBDUWFNQEL-NXLSWJSLSA-N 443.499 4.937 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2CCc2ccccc2)cc1 104114419 NNPMODGESVDNNE-SBXHHDGASA-N 427.500 4.668 30 40 IJEB COc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc(Br)c1O 408528772 FIEMXXAJYMAJHL-ZSOIEALJSA-N 439.718 4.708 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(CC)CC)o1 409323955 QJROZIFDYNRDSR-AWEZNQCLSA-N 445.361 4.994 30 40 IJEB C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC(C)(C)OC3 752729 PMFQFWYQKVUKLO-UHFFFAOYSA-N 428.579 4.975 30 40 IJEB N#CCCn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2ccccc21 3405440 ULLWDLVAGJZPDD-UHFFFAOYSA-N 433.306 4.582 30 40 IJEB COc1ccc(Nc2nnc(SCC(=O)Nc3cc(Cl)ccc3C#N)s2)cc1 9540671 UHSAURFSQGULIJ-UHFFFAOYSA-N 431.930 4.546 30 40 IJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCOC)[C@@H]2c2ccc(C)cc2)cc1C 103143760 SQAGYTUMVQYGMZ-ZHHPLPSFSA-N 437.536 4.550 30 40 IJEB C=CCSc1nnc(NC(=O)C2CCN(Cc3c(Cl)cccc3Cl)CC2)s1 225427728 GJNDMOULPVQIDF-UHFFFAOYSA-N 443.425 4.974 30 40 IJEB CC(C)OC(=O)COc1ccccc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O 409295612 FJZDSBAAFJFYHI-UHFFFAOYSA-N 447.535 4.657 30 40 IJEB C=CCOc1c(OC)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 409407612 UWASFVIRLLQAAB-UHFFFAOYSA-N 441.487 4.528 30 40 IJEB Cc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1F 20575796 OCLPZABLKCQTAR-ODLFYWEKSA-N 446.500 4.821 30 40 IJEB CCOc1ccccc1C=Nn1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 409335485 OIBDKISSJBVCQT-CQSZACIVSA-N 428.330 4.953 30 40 IJEB Cc1cccc(N2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)c1 3176728 NJZCPIQWXPYRMO-UHFFFAOYSA-N 426.339 4.598 30 40 IJEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1cc2c(cc1Br)OCO2 8434828 VNJONVGWUFINSD-GIDUJCDVSA-N 437.702 4.723 30 40 IJEB Cc1ccc(-c2n[nH]cc2/C=N/n2c(COc3ccccc3)nc3ccccc3c2=O)cc1 8683427 JDWQBGJYOHYBSR-LQKURTRISA-N 435.487 4.556 30 40 IJEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3cccc(C)c3)c3nc4ccccc4nc23)cc1 8818467 BGJOGPRNBYYSEY-RWPZCVJISA-N 434.503 4.918 30 40 IJEB CCCCOc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(CC)cc3)S2)cc1OC 11690585 LBROHDNNLMMEOF-LWROZRRASA-N 439.581 4.601 30 40 IJEB COc1cc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc(OC)c1OC 13552816 UCYUTRZEGUHRIK-HJPURHCSSA-N 446.503 4.967 30 40 IJEB CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(C)c3)S2)cc1 18042655 UAARFLVRIFKWRS-ZPKJPUMHSA-N 425.554 4.682 30 40 IJEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1ccc(OCCC)c(OC)c1 20633459 BQPPXVARKAPHRB-QHCPKHFHSA-N 433.508 4.852 30 40 IJEB N#Cc1ccc([C@@H]2C=C(c3ccc(Br)cc3)Nc3nc(C(F)(F)F)nn32)cc1 102316368 IXHCWMLMCBACAD-INIZCTEOSA-N 446.230 4.987 30 40 IJEB Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2cccc(C(=O)O)c2C)N(C)C1=O 408961345 RUAHPGPQFWIBBB-NGZUUMTHSA-N 435.549 4.836 30 40 IJEB Cc1cc(/C=C2\SC(=NC(=O)c3ccc(Cl)cc3)NC2=O)ccc1N1CCCC1 409148249 XWFXAPBIKWFIPV-UYRXBGFRSA-N 425.941 4.649 30 40 IJEB Cc1cc(Br)cc(Cl)c1OCC(=O)N(CCC#N)c1ccccc1F 3323742 XQMRYEUWYDZWNE-UHFFFAOYSA-N 425.685 4.876 30 40 IJEB COc1cc(/C=C2\S/C(=N\c3ccc(Cl)c(Cl)c3)NC2=O)cc(OC)c1OC 8821183 GYLLNGSBVXMGIO-PXNMLYILSA-N 439.320 4.911 30 40 IJEB C=CCN(c1ccc(C(=O)Nc2ccc(Cl)cc2C(F)(F)F)cc1)S(C)(=O)=O 9615257 HSTHCAUXUYXYBE-UHFFFAOYSA-N 432.851 4.563 30 40 IJEB O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c(-c2ccccc2)c2cc([N+](=O)[O-])ccc2[nH]c1=O 12779307 AVASKCHMCARMDV-MDWZMJQESA-N 441.399 4.908 30 40 IJEB Cc1noc(C)c1COc1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1 22476585 YSLNVGBXYHVYSP-UHFFFAOYSA-N 428.410 4.671 30 40 IJEB Cc1nn(-c2ccccc2[N+](=O)[O-])c2c1/C(=N/Nc1ccccc1[N+](=O)[O-])CC(C)(C)C2 24543620 ASGNNFWOAZHBRF-LFVJCYFKSA-N 434.456 4.786 30 40 IJEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)s1 33784731 KVJGBSVZZKIOHH-TXCNGVLFSA-N 440.506 4.995 30 40 IJEB N#Cc1ccccc1N1CCCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1 58420212 PVVMLCQHIJTZOH-UHFFFAOYSA-N 441.375 4.948 30 40 IJEB O=C(ON1C(=O)c2cccc3c(Cl)ccc(c23)C1=O)c1ccccc1Br 103707315 MCYXHBHZFCYAIW-UHFFFAOYSA-N 430.641 4.624 30 40 IJEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccc(O)cc3)sc2c1 796074 XSOITCGGBBOBMT-FQEVSTJZSA-N 446.484 4.995 30 40 IJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nnc(C3CC3)n2-c2ccccc2)c1 2662177 FQRARGJIKPRHIZ-UHFFFAOYSA-N 431.565 4.801 30 40 IJEB COc1cc(/C=N/OCC(=O)N[C@H]2CCCC[C@H]2C)ccc1OCc1ccc(Cl)cc1 8691164 LSDGMVNKTSYDPM-NTMAZONMSA-N 444.959 4.973 30 40 IJEB C=CCn1c(SCC(=O)c2ccc3c(c2)CCCC3)nnc1[C@H]1COc2ccccc2O1 8709466 SNGCZTIMXCPCAU-HSZRJFAPSA-N 447.560 4.830 30 40 IJEB N#CCCN(C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1)c1ccc(F)cc1 9637108 SXJNDQYFBGOSFT-UHFFFAOYSA-N 439.491 4.597 30 40 IJEB O=c1[nH]c2ccccc2c2c1[C@@H](c1ccc(O)cc1)N/C(=N\c1nc3ccccc3s1)N2 19629662 AFISFFMWVBDVKY-HXUWFJFHSA-N 439.500 4.636 30 40 IJEB C=C[C@@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C 31333229 KISDGNGREAJPQR-OICBGKIFSA-N 437.628 4.852 30 40 IJEB biogenic,in-vitro C=CCN1C(=O)[C@@]2(CC(O)=Nc3c2cnn3-c2nc3ccccc3s2)c2cc(C)ccc21 32070080 BOWFZPNWXBKFKT-DEOSSOPVSA-N 441.516 4.601 30 40 IJEB CC(C)[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1SCCC#N 95944786 WJWTUZHCNQFLEA-KIZRYQFWSA-N 439.625 4.988 30 40 IJEB O=C(CCSC(c1ccccc1)(c1ccccc1)c1ccccc1)ON1C(=O)CCC1=O 97950132 KLOAPUSZAUJNRC-UHFFFAOYSA-N 445.540 4.709 30 40 IJEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(O)c(OCC)c3)C(=O)N2CC)cc1 101514665 NWKVQUNSCOJKJS-QIEPSYMVSA-N 440.521 4.592 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2c2ccccc2)c(OC)c1 102798447 HMFYRQMFERGMMH-MOBKVPTQSA-N 449.890 4.984 30 40 IJEB COc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 409291812 BYNXQCSYPPBLIX-UHFFFAOYSA-N 440.415 4.609 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)o1 1531337061 JAZQMLDZPBWTLW-WQEJZQBCSA-N 443.345 4.748 30 40 IJEB Cc1ccccc1C(=O)N[C@@H](Nc1sc2c(c1C#N)CCC2)C(Cl)(Cl)Cl 2688135 CEHUOXHGYGZDQO-KRWDZBQOSA-N 428.772 4.955 30 40 IJEB C/C(=N\NC(N)=S)c1sc(-n2nc(-c3ccccc3)cc2-c2ccccc2)nc1C 5834367 ZVFXINFRSPHLAD-MFKUBSTISA-N 432.578 4.528 30 40 IJEB CCc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 9177339 YYSSWXUPMOZIIY-FPOVZHCZSA-N 425.912 4.660 30 40 IJEB CC(=O)Nc1ccc(/C=C/C(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 9631486 WQZKEIHMVKZQLF-FRKPEAEDSA-N 434.517 4.650 30 40 IJEB C[C@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)Nc1sccc1C#N 9789030 SVXZDHCKMJBLMG-LBPRGKRZSA-N 434.550 4.814 30 40 IJEB CCOc1cc(C#N)cc(Br)c1OC(=O)COc1ccc2ccccc2c1 16013821 AIOZXWLTNVVKSO-UHFFFAOYSA-N 426.266 4.857 30 40 IJEB COc1ccc(/N=C2/S[C@H](CC(=O)Nc3cc(Cl)cc(Cl)c3)C(=O)N2C)cc1 96703681 RWELJZYZJLAJIH-IHIJCHFRSA-N 438.336 4.592 30 40 IJEB O=C(Nc1nccs1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 101660119 ZXKQQDPAMNWYFZ-UHFFFAOYSA-N 428.198 4.523 30 40 IJEB CCOc1ccccc1/N=C1/S[C@H](CC(=O)Nc2ccccc2)C(=O)N1Cc1ccco1 102961545 ZXQMCOUEYUHWFX-JXDROGBKSA-N 449.532 4.839 30 40 IJEB C=CCn1c(CCCC)nnc1SCC(=O)Nc1nc(-c2ccccc2)c(C)s1 408560227 FTZJTUFOOIFKNB-UHFFFAOYSA-N 427.599 4.969 30 40 IJEB O=C(Cn1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c2ccccc21)Nc1ccc(F)cc1 408593040 OIHVQEGBXRAAQF-LGJNPRDNSA-N 446.438 4.878 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1c(Cc2ccc(Cl)cc2)[nH]c2ccccc12 408723457 VGTSZFTUOBXGEX-MHCDVBDASA-N 443.934 4.943 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1OC 408781929 DEDLSMBAJHGVII-DUBROFONSA-N 428.941 4.523 30 40 IJEB CCOc1ccc(/C=N/N2C(=O)CN(Cc3ccccc3)[C@H]2c2ccc(OCC)cc2)cc1 409185733 PFANORWYAJKTSB-VEWOPZLGSA-N 443.547 4.861 30 40 IJEB COC(=O)c1ccc(-n2c(C)cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)c2C)cc1 409212971 NRPHQPJXMQMAJP-XHFTXJRRSA-N 439.581 4.970 30 40 IJEB CCN(CC)CCN(Cc1cc2cc(C)cc(C)c2nc1O)/C(S)=N/Cc1ccco1 8829046 OSRZCDWQVLUUNG-UHFFFAOYSA-N 440.613 4.780 30 40 IJEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccoc3C)n2Cc2ccccc2)n1 9466500 LURAKBNWXJWUIE-SFHVURJKSA-N 449.561 4.628 30 40 IJEB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3cccc(C#N)c3)cc1)=NCC2 35623012 KWICPBNKGCRCBJ-UHFFFAOYSA-N 440.503 4.807 30 40 IJEB CC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(F)cc2)C1=O 51366885 KNFQPRXODUIEKE-AUHZZTRPSA-N 434.334 4.832 30 40 IJEB N#Cc1c(-c2ccc(Br)cc2)cc2n(c1=N)CCc1cc3c(cc1-2)OCCCO3 101378329 HNTQOGMUSGBUBQ-UHFFFAOYSA-N 448.320 4.653 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C(C)(C)C)cc2)o1 102430986 XWFXLLCVDOFSJT-MOBKVPTQSA-N 430.504 4.902 30 40 IJEB CC1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC1 102677089 KZRCUJKYWBKMPN-UHFFFAOYSA-N 445.219 4.984 30 40 IJEB C=CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OC 408565557 CKHOXDQWFSEHNX-NRFANRHFSA-N 440.525 4.568 30 40 IJEB COc1ccc(/C=N\c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc1[N+](=O)[O-] 408853398 RXZCLRIHNSRFGZ-MSXFZWOLSA-N 439.493 4.817 30 40 IJEB C=CCOc1ccc2ccccc2c1/C=C1/C(=O)NC(=O)N(c2ccccc2CC)C1=O 408879034 AGTJRFMBABABJF-PGMHBOJBSA-N 426.472 4.633 30 40 IJEB COc1cc(/C=C2\S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1OC 409203763 YRJYWASBBINWTF-NGDANQHJSA-N 427.364 4.555 30 40 IJEB COc1cc(OC)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1Br 409211709 OGXKPZCQKHFCOK-PCBILBORSA-N 427.364 4.555 30 40 IJEB COc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OC)c1OC(C)C 1531385306 VPDCPTSGLHQQOM-JVWAILMASA-N 443.503 4.750 30 40 IJEB Cc1cc2occ(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CC[C@H](C)C4)c2cc1C 3379940 ZWXYZZMGFFPDCZ-ZDUSSCGKSA-N 436.533 4.832 30 40 IJEB aggregator C=C(C)Cn1c(SCC(=O)c2ccc(Br)cc2)nc2ccccc2c1=O 9085962 NVRYPUNIDXSDSX-UHFFFAOYSA-N 429.339 4.710 30 40 IJEB CCc1cc(SCc2cc([N+](=O)[O-])cc3c2OCOC3)n2c(nc3ccccc32)c1C#N 9284645 VEEOUNUHZAHYBJ-UHFFFAOYSA-N 446.488 4.989 30 40 IJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccs3)ccc2O1 9353910 ZRHBLDNJDMHOPT-NYHFZMIOSA-N 431.513 4.850 30 40 IJEB COc1ccc(Br)cc1/C=N/N=C1\S[C@H](C)C(=O)N1Cc1ccccc1C 13564379 IBLXEBSDQBINCG-LPTAJZHPSA-N 446.370 4.620 30 40 IJEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1cccc(Cl)c1 13880454 WPCZIGKQEQNUID-WSDLNYQXSA-N 440.799 4.822 30 40 IJEB Cc1ccccc1/N=C1\SCc2ccccc2N1C(=O)c1ccc(S(C)(=O)=O)cc1 14499309 AKCSRFAORRZEQF-VHXPQNKSSA-N 436.558 4.980 30 40 IJEB C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccc(C)cc2)c1=O 28537291 PWPXYYQTKRDJOR-UHFFFAOYSA-N 443.370 4.931 30 40 IJEB CCc1ccc2nc(NCCCNC(=O)c3ccccc3Br)c(C#N)cc2c1 35311746 MCFLMSFLQXABFS-UHFFFAOYSA-N 437.341 4.663 30 40 IJEB N#Cc1c(/N=C/c2ccc(OCC(=O)NCc3ccccc3)cc2)sc2c1CCCC2 101571846 HJXWBUUQLKYPLA-LQKURTRISA-N 429.545 4.944 30 40 IJEB C=CCOC(=O)c1cc(Cl)c(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 226340517 QYSUDMZQBVYKSZ-UHFFFAOYSA-N 426.650 4.933 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(C(=O)[C@H]2C[C@H]2C)CC1 257336541 YOXDKGJAJWILBF-BWKNWUBXSA-N 430.592 4.772 30 40 IJEB CCCCOc1ccc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(C)C2=O)cc1OC 409060075 SHCNJDMVUOHUSO-PGBYLALNSA-N 440.521 4.806 30 40 IJEB CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(OC)c2)C1=O 409101531 YANCBPGJJWYRQZ-VCHYOVAHSA-N 428.897 4.855 30 40 IJEB C=C(C)Cn1c(SC/C=C(/C)Cl)nc2ccc(I)cc2c1=O 2227476 FKSGTMBPAWXUDH-WDZFZDKYSA-N 446.741 4.812 30 40 IJEB O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=S)NC2CCCCC2)cc1 2636729 RJOFVGHZRUOTKH-BUVRLJJBSA-N 448.552 4.578 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(OC)cc3)[C@H]2c2ccc(F)cc2)cc1 9272860 CDCWAMLDWWRRHW-QFIPXVFZSA-N 433.435 4.626 30 40 IJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3)ccc2O1 9375208 JFPFHUUEADDQED-MZNJEOGPSA-N 425.484 4.789 30 40 IJEB N#Cc1c(CCCCCNC(=O)c2ccc(-c3ccc(Cl)cc3Cl)o2)n[nH]c1N 12506334 PCUOVKPCBSSXRN-UHFFFAOYSA-N 432.311 4.573 30 40 IJEB C=CCOC(=O)C1=C(C)Nc2nc(SCC=C)[nH]c(=O)c2[C@H]1c1ccc(C(C)C)cc1 100951315 IIXFFXBUUKOSMD-IBGZPJMESA-N 437.565 4.732 30 40 IJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)N[C@@H](C)c1ccccc1 108282550 BUFUCONBZDZJCD-IBGZPJMESA-N 436.581 4.629 30 40 IJEB COC(=O)c1ccc(-c2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o2)c(C)c1 409034828 ONNMGURQFQRULD-JAHAZDFLSA-N 426.288 4.756 30 40 IJEB CCN(CC)c1ccc(/C=N\n2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)o1 1531105253 XNKIPMXHKUJWBC-QRVIBDJDSA-N 445.361 4.778 30 40 IJEB Cc1cccc(/C=N/n2c3nc4ccccc4nc3c3c(=O)n(-c4ccccc4)c(C)nc32)c1 2418361 XUIYKLIVRGPEPY-LQKURTRISA-N 444.498 4.783 30 40 IJEB Cc1ccc(N/C(S)=C(/C(=O)c2ccc(Cl)s2)[n+]2cccc(CO)c2)cc1C 3252599 IMCDFTBBXUAHFN-UHFFFAOYSA-O 431.990 4.849 30 40 IJEB COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1cccc(C)c1 6442984 ROTSCGJYQNSWEQ-KBMIEXCESA-N 447.531 4.547 30 40 IJEB C=CCc1c(OCC(=O)OC(C)C)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8792567 IBVNHQBPSYWFRO-UHFFFAOYSA-N 426.472 4.651 30 40 IJEB biogenic CCOc1cc(C#N)cc(Br)c1OC(=O)/C=C/c1nc2ccccc2s1 8825880 LYCQCAFUPDJQBA-BQYQJAHWSA-N 429.295 4.948 30 40 IJEB Cc1cccc(Nc2nc(N/N=C/c3ccc(O)cc3)nc(N3CCC(C)CC3)n2)c1C 8854663 VZCSXCSROXCVBS-MFKUBSTISA-N 431.544 4.620 30 40 IJEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2Cc2ccccc2)o1 9123890 ASYVWZHNIDIDPJ-HJPURHCSSA-N 429.472 4.690 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)NC(C)C)nc2scc(-c3ccc(C)cc3)c2c1=O 9415080 NLWJZRKOFRCUCJ-OAHLLOKOSA-N 427.595 4.625 30 40 IJEB N#Cc1ccc(N2C(=O)C[C@H](Sc3cccc(NC(=O)Nc4ccccc4)c3)C2=O)cc1 13576629 SCCAINGFXNRTCW-NRFANRHFSA-N 442.500 4.626 30 40 IJEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@H]3c2ccccc2)cc1 44859070 KIEOYDMJLKCVBO-HSZRJFAPSA-N 428.492 4.556 30 40 IJEB O[C@@H]1OCCC[C@H]1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl 68568614 INPBQMFNNZOWOC-RFZPGFLSSA-N 436.620 4.740 30 40 IJEB biogenic 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(OCc2cccc3ccccc23)cc1 100231563 UFGCTMJRHAWPPK-JAMXBPBZSA-N 448.522 4.806 30 40 IJEB C=CCOC(=O)C1=C(C)Nc2nc(SCCCC)[nH]c(=O)c2[C@H]1c1ccc(Cl)cc1 100951272 QYCBSLXGZUSVHY-KRWDZBQOSA-N 445.972 4.876 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC(C)C)c1 409327619 VFCUZITUDQUAHP-UHFFFAOYSA-N 428.330 4.781 30 40 IJEB O=C1C(c2ccccc2)=C(N2CCCCC2)C(=O)C(c2ccccc2)=C1N1CCCCC1 1703608 PMEQSYBISBXAGL-UHFFFAOYSA-N 426.560 4.933 30 40 IJEB Cc1csc([C@H](C#N)C(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 9244711 VQHQBAZSNIJXSO-GFCCVEGCSA-N 436.333 4.522 30 40 IJEB C=CCn1c(SCC(=O)N2CCc3ccccc32)nnc1-c1cc2cccc(OC)c2o1 9263502 UIFJUZPOYHPEER-UHFFFAOYSA-N 446.532 4.567 30 40 IJEB Cc1ccc(-n2c(S[C@H](C)C(=O)Nc3cccc(C#N)c3)nnc2-c2ccncc2)cc1 10730708 JLIKKWQASWMWJS-QGZVFWFLSA-N 440.532 4.629 30 40 IJEB N#Cc1ccccc1Sc1ccccc1C(=O)NC[C@H](c1cccs1)N1CCOCC1 12793017 KIWVQICPVIAYFG-HXUWFJFHSA-N 449.601 4.574 30 40 IJEB O=C1CCCC2=C1C(c1ccccc1OCc1ccc([N+](=O)[O-])cc1)C1=C(CCCC1=O)N2 23410334 PAGOXIOTQPUFLS-UHFFFAOYSA-N 444.487 4.875 30 40 IJEB Cc1cc([N+](=O)[O-])ccc1N/N=C1/C(=O)C(C(=O)Nc2ccccc2C)=Cc2ccccc21 201816867 DNOBQSKPOIGIIX-WEMUOSSPSA-N 440.459 4.633 30 40 IJEB CC(C)/N=C1\S/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)N1C(C)C 409211607 MBKOJKZZIWNTIH-MDIFQPDJSA-N 437.565 4.793 30 40 IJEB CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(F)cc3)S2)cc1 1833445 DWABTMWPGBUNIW-NWIBBQCFSA-N 429.517 4.595 30 40 IJEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1OC 13127010 XFZJHZNMYAZSAP-QFIPXVFZSA-N 448.548 4.610 30 40 IJEB C=CCn1c(COc2c(C)cccc2C)nnc1SCC(=O)Nc1ccccc1CC 14133444 CQHCRPHESGWSPT-UHFFFAOYSA-N 436.581 4.953 30 40 IJEB Cc1c([N+](=O)[O-])cccc1S(=O)(=O)O[C@H](c1ccccc1C(F)(F)F)C(F)(F)F 78953584 XBMDTMWNTCHWCI-CQSZACIVSA-N 443.321 4.931 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1c(OCc2ccccc2F)ccc2ccccc12 409409706 WNIBRYSAOFTEQN-AMIJONBRSA-N 440.474 4.699 30 40 IJEB N#Cc1ccc(Nc2cnc([C@@H]3CCCN3Cc3ccccc3OC3CCCC3)cn2)cn1 585293425 HERGCFWAAYSGHJ-DEOSSOPVSA-N 440.551 5.145 30 40 IJEB COC(=O)C[C@@H]1c2cccnc2Oc2ccc3c(c21)O/C(=C/c1ccccc1OC)C3=O 1081801595 XCMQUERMTMMCBA-XNHPLOEXSA-N 429.428 4.507 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2nc3ccc(Cl)cc3[nH]2)n(Cc2ccco2)c1C 10021662 WVIZZDXQIXQKCK-UHFFFAOYSA-N 439.928 4.878 30 40 IJEB COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4cccc(Cl)c4C)C3=O)n2)cc1 12275683 GYSJVCPAXXCRBC-PLRJNAJWSA-N 439.928 4.971 30 40 IJEB Cc1c(C(=O)/C=C/c2cc(Cl)c3c(c2)OCO3)cnn1-c1ccc(C(F)(F)F)cn1 12594154 RBYIYGTWYGWBCU-DUXPYHPUSA-N 435.789 4.873 30 40 IJEB COc1cc(C(=O)/C(=C/c2csc(C)n2)c2nc3ccccc3[nH]2)cc(OC)c1OC 49551953 BXBRWXGMHVNAHE-WJDWOHSUSA-N 435.505 4.777 30 40 IJEB Cc1c(C#N)c(NC(=O)CN(C)[C@@H](C)c2nc3ccccc3s2)n(Cc2ccco2)c1C 57270804 YDXRNMDWAKIWQB-KRWDZBQOSA-N 447.564 4.859 30 40 IJEB N=C1S/C(=C\c2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)[C@H]1c1nccs1 137265830 NAPUICAFTBXRCV-NCNVOFJUSA-N 435.530 4.578 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3C)c2)CCN(C(=O)C2CCC2)CC1 257254626 KEACKJIOHNIFTP-UHFFFAOYSA-N 430.592 4.916 30 40 IJEB CCOc1cc(/C=C2\SC(=Nc3ccc(C)cc3)NC2=O)cc(Br)c1O 408533147 PWKYMKSOZOEAFA-YBEGLDIGSA-N 433.327 4.753 30 40 IJEB C=CCc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC#N 408787122 RTPSAWAJHFAAMU-GJISQHIDSA-N 449.576 4.878 30 40 IJEB CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(Cl)cc2)C1=O 409008209 WMWWYXJXSXBHEV-ATVHPVEESA-N 427.909 4.510 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1O 409326974 PJRKSXIXLAPJIZ-LLVKDONJSA-N 434.721 4.914 30 40 IJEB Cc1csc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F)n1 8456985 XQZIENMHAMAFQI-UHFFFAOYSA-N 442.225 4.832 30 40 IJEB CCOC(=O)CC(=O)CSc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)CCCC2 8856225 RROFBHZVXOWLOE-UHFFFAOYSA-N 428.941 4.767 30 40 IJEB O=C(/C=C/C=C/c1ccccc1)C[C@@]1(O)C(=O)N(Cc2cccc(F)c2)c2ccccc21 8927774 GUSNRNDBVDHXCS-FORDXRAMSA-N 427.475 4.789 30 40 IJEB CC(C)Oc1ccccc1/C=N/N=C1\NC(=O)[C@@H](Cc2cccc(Cl)c2Cl)S1 12197136 DPPHSIXLYTUFHE-TVSCDJBNSA-N 436.364 4.945 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 12617175 USZFREHFBIBEEA-OAHLLOKOSA-N 439.606 4.808 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2sc(C)c(C)c2c1=O 12786617 SNGXGZGNSCVOBX-BBRMVZONSA-N 439.606 4.719 30 40 IJEB Cc1ccc(C(=O)COC(=O)CCC(=O)Nc2ccc(C(=O)/C=C/c3ccco3)cc2)cc1 13576016 YQQKAELBWXVKDG-OUKQBFOZSA-N 445.471 4.629 30 40 IJEB C=CCn1c(COc2cccc(C)c2)nnc1S[C@H](C)C(=O)Nc1ccc2c(c1)CCC2 16792011 UBOZXEOVPXRTCU-GOSISDBHSA-N 448.592 4.960 30 40 IJEB COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 17095588 MCKMJDZIWXQRKF-CQSZACIVSA-N 427.595 4.906 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2Cc2ccccc2)cc1 104141617 BXAIPTZQVSXACH-MOBKVPTQSA-N 433.891 4.971 30 40 IJEB CN1/C(=C\C(=O)COC(=O)C23C[C@H]4C[C@@H](CC(Cl)(C4)C2)C3)C(C)(C)c2ccccc21 104960783 KAMWYTVJXYKLFM-FLKAJDOUSA-N 427.972 4.988 30 40 IJEB C#CCOc1c(Br)cc(CNc2cccc([N+](=O)[O-])c2)cc1Br 408557314 MLBTXWXOLCLTCB-UHFFFAOYSA-N 440.091 4.744 30 40 IJEB Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3cccc(O)c3)sc2c1 796070 OCVXGVFZZCDGAM-FQEVSTJZSA-N 446.484 4.995 30 40 IJEB CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccc(I)cc1 2280664 ISYJEDRROGPOAJ-RGVLZGJSSA-N 432.217 4.622 30 40 IJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccco5)nc4c32)cc1 2415604 KBCGJEZIPXEHMP-IBGZPJMESA-N 442.475 4.560 30 40 IJEB N#Cc1c(NC(=O)COC(=O)C2(c3ccc(Cl)cc3)CCCC2)sc2c1CCC2 8824935 AECZCCCGIHUVQU-UHFFFAOYSA-N 428.941 4.756 30 40 IJEB CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9186711 UWCAGNHTLPWJOE-FQEVSTJZSA-N 434.517 4.942 30 40 IJEB C=CCOc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1OC 9262163 RETQZWIWYPOBOM-HZHRSRAPSA-N 431.330 4.610 30 40 IJEB C=CCn1c(SCc2cn3ccsc3n2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 9403801 ZFVMACZXCGUWBT-GFCCVEGCSA-N 428.608 4.770 30 40 IJEB C[C@H]1CCc2c(sc(NC(=O)CCCS(=O)(=O)c3ccc(Cl)cc3)c2C#N)C1 10219076 MBYKGPGVIQOZCC-ZDUSSCGKSA-N 436.986 4.591 30 40 IJEB C[C@H](Sc1nccn1-c1ccc(Br)cc1)C(=O)Nc1ccc(C#N)cc1 12603043 RRLMAVYXSWVSNS-ZDUSSCGKSA-N 427.327 4.626 30 40 IJEB Cc1nc(-c2cccc(Cl)c2)sc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 12766376 ASIUXNBAXPKLRS-UHFFFAOYSA-N 436.968 4.602 30 40 IJEB C=CCOc1c(Br)cc(CNn2c(-c3ccccc3)n[nH]c2=S)cc1OC 22110341 YOVPIPJZCPDYRH-UHFFFAOYSA-N 447.358 4.687 30 40 IJEB COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2c(C(=O)Nc3ccccc3)cnn21 44859162 KWKHEFMUQCRJMY-HSZRJFAPSA-N 442.519 4.802 30 40 IJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccc(Cl)cc2)c1 78547197 GGKIZWCLEMSQFU-NRFANRHFSA-N 443.927 4.742 30 40 IJEB C=CCn1/c(=N/C(=O)c2ccc(-c3ccccc3)cc2)sc2cc(S(C)(=O)=O)ccc21 100874446 TYMPBSKPKJLHHW-IZHYLOQSSA-N 448.569 4.700 30 40 IJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 102623606 KAQMBPBZAUZKEA-ZFGYKHQWSA-N 446.528 4.655 30 40 IJEB CC/N=C1\S/C(=C\c2cc(OC)c(OC(C)C)cc2Br)C(=O)N1CC 408843209 CQJBLGTUFACKAS-GZUVOCMGSA-N 427.364 4.557 30 40 IJEB C#CCOc1ccc(Br)cc1/C=C1\C(=O)N(c2ccccc2)N=C1C(F)(F)F 408972362 SAXLJGAONJPWHR-VBKFSLOCSA-N 449.226 4.810 30 40 IJEB C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2ccc(C)cc2C)cc1 2086032 RDASRTGSMQRGLR-XMMPIXPASA-N 427.504 4.780 30 40 IJEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(Br)cc3)cc21 8959588 GJEZFCKZJPVWIM-UHFFFAOYSA-N 429.314 4.639 30 40 IJEB C=C(C)COc1ccc2c(C)c(CC(=O)Nc3ccc(NC(C)=O)cc3)c(=O)oc2c1C 9133913 XSRMRRIFPQQZEQ-UHFFFAOYSA-N 434.492 4.504 30 40 IJEB N#Cc1ccc(NC(=O)COc2cc3ccccc3cc2C(=O)NCc2ccccc2)cc1 9155433 HEKUQOUWJUIQBY-UHFFFAOYSA-N 435.483 4.659 30 40 IJEB CCOC(=O)C1=C(C)Nc2ccccc2N/C1=N\C(=O)Cc1coc2cc(C)c(C)cc12 12546845 JBQPBONNYBUZOU-UHFFFAOYSA-N 431.492 4.892 30 40 IJEB CCN(CC)c1nc(NCc2ccccc2)c(C#N)c2c1CN(Cc1ccccc1)CC2 13582750 PSLVROUZTCJRCX-UHFFFAOYSA-N 425.580 4.970 30 40 IJEB CC(C)COc1ccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1 17095582 ONCLLGGEDCWCHP-CQSZACIVSA-N 427.595 4.906 30 40 IJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4ccccc4OC)nn32)cc1 17242798 FNGIQJQOPUXVOI-JOCHJYFZSA-N 430.508 4.620 30 40 IJEB C=C(C)COc1ccc2nc(C)n(-c3ccc(C(=O)Nc4ncc(C)s4)cc3)c(=O)c2c1 20745833 FWIPRFWZVIKODR-UHFFFAOYSA-N 446.532 4.666 30 40 IJEB Cc1c(C)n(Cc2ccccc2)c2ncn3nc(CO/N=C\c4ccccc4Cl)nc3c12 59720569 ALKYLTWKUFKMKJ-PPDIBHTLSA-N 444.926 4.948 30 40 IJEB O=C(OCC(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 169795666 CDCPZFGWPGUTBP-UHFFFAOYSA-N 426.100 4.805 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc4c(cc3Br)OCO4)S2)cc1C 408730627 SLKQAKABZOMOLH-REZTVBANSA-N 431.311 4.686 30 40 IJEB C#CCOc1c(Cl)cc(C[C@H]2SC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC 409139731 DVVYSVBILXKSBY-QGZVFWFLSA-N 436.316 4.825 30 40 IJEB C=CCc1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc(OCC)c1O 1531384091 UQACCCKOVVQYLU-WPWMEQJKSA-N 425.488 4.779 30 40 IJEB CCOC(=O)c1ccc(-c2ccc(-c3c(C#N)c(N)n4c(nc5ccccc54)c3C#N)o2)cc1 1097684 DACRIKWWTSEXGI-UHFFFAOYSA-N 447.454 4.917 30 40 IJEB O=C(/C=C/c1ccco1)C[C@]1(O)C(=O)N(Cc2ccccc2Cl)c2ccc(Cl)cc21 8923598 FVETYHHLGBKZLZ-UPWIVDSGSA-N 442.298 4.993 30 40 IJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(C(F)(F)F)nn2[C@H]3c2ccccc2)cc1 16776772 PKHRSYNWWUAXLK-YWZLYKJASA-N 440.425 4.721 30 40 IJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)n1ncnc1N2 18200280 OCYUKORSYZZUAQ-SGTLLEGYSA-N 432.427 4.654 30 40 IJEB C#CCOc1c(CC=C)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC 59106129 ULWJRVDIXHOSFU-RCCKNPSSSA-N 436.508 4.857 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3cccc(C)c3)cc2)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 72345234 CWNPBVJHRNVIFP-SQJMNOBHSA-N 430.592 4.772 30 40 IJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)o1 102592970 GPMBIALFYZEGMB-XTNNDJGYSA-N 429.472 4.533 30 40 IJEB Cn1c(N/N=C/c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)nc2ccccc21 408652281 HRBDLUCDZNRQLM-LPYMAVHISA-N 432.396 4.628 30 40 IJEB O=C1[C@H]2C3c4ccccc4C(/C=N/O)(c4ccccc43)[C@@H]2C(=O)N1c1cccc2ccccc12 408729523 CAMWPNGEOZQZLD-ZWDGUXALSA-N 444.490 4.851 30 40 IJEB Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1/N=C/c1c(O)ccc2cc([N+](=O)[O-])ccc12 408973377 APVKUNKWTRJJII-FSJBWODESA-N 431.408 4.915 30 40 IJEB CCOC(=O)CN1C(=O)/C(=N/c2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c2ccccc21 409386272 DQYQTYXZQLECBO-QAWYFIKJSA-N 449.576 4.801 30 40 IJEB CCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)c3ccc(OC)cc3)c([N+](=O)[O-])c2)cc1 1424903 FBGDHWUKVXVOMQ-MFKUBSTISA-N 448.431 4.750 30 40 IJEB CCCCCCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O 3251748 BKGCCBJGPZBEAJ-UHFFFAOYSA-N 431.330 4.780 30 40 IJEB COc1cc(/C=N/OCC(=O)N(C(C)C)C(C)C)ccc1OCc1ccc(Cl)cc1 3320689 JUNDLJCNTRBGMR-DHRITJCHSA-N 432.948 4.924 30 40 IJEB C=CCn1c(COc2cc(C)ccc2C)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 9302797 WZLBVOAKJIFWAO-INIZCTEOSA-N 443.598 4.544 30 40 IJEB COc1ccc(OC)c(C(=O)C[n+]2c3n(c4ccc(C(F)(F)F)cc42)CCCCC3)c1 15953174 OZCHUDLUNGZCRU-UHFFFAOYSA-N 433.450 4.574 30 40 IJEB CNCc1cc(C)nc(Sc2nc3ccc(NC(=O)c4ccccc4)cc3s2)c1C#N 408750475 NPTHOXKHWXBFDS-UHFFFAOYSA-N 445.573 4.994 30 40 IJEB N#CCCN(C(=O)COC(=O)c1cc(-c2ccco2)nc2ccccc12)c1ccccc1 3412726 VDNMUCZOSFWLEL-UHFFFAOYSA-N 425.444 4.598 30 40 IJEB COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c2ccccc12 59514400 WHPZSDPJGJDHRD-YZSQISJMSA-N 439.523 4.823 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1Cl 102484116 NBPAWCJTGYKUEV-MRJHHRETSA-N 434.879 4.678 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(CC)cc2)cc1 102929836 AEQPVPOADZVJPL-ZHHPLPSFSA-N 446.503 4.961 30 40 IJEB O=C1NC(=Nc2ccc([N+](=O)[O-])cc2Br)S/C1=C/c1ccc(Cl)cc1 408752909 LQYFTPAUUKHCBL-VGOFMYFVSA-N 438.690 4.902 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc1OCC 408809424 GUXFCVYWTARDMN-PDGQHHTCSA-N 430.888 4.781 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(OCc4ccccc4)cc3)c2C)C1=O 409129784 UWEWWJHFLZFZKA-LFVJCYFKSA-N 427.504 4.752 30 40 IJEB C#CCOc1c(I)cc(CNc2ccccc2Cl)cc1OCC 409177058 BWJOEHAEVOZMAV-UHFFFAOYSA-N 441.696 4.967 30 40 IJEB COc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409301256 ALRPXOCVTMRHNQ-UHFFFAOYSA-N 440.415 4.609 30 40 IJEB C=CCOc1ccc(Br)cc1[C@H]1C(C(=O)OCC)=C(C)N=C2SC=CN21 409370820 UKMYJYBHGSZBBG-KRWDZBQOSA-N 435.343 4.782 30 40 IJEB Cc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)c(C)n1-c1ccc(O)cc1 983070 KFUYICSGCRCEFE-WSDLNYQXSA-N 429.501 4.908 30 40 IJEB O=C(COc1ccc2c(c1)O/C(=C\c1ccco1)C2=O)c1ccc(Br)cc1 2431347 RJAWJOSQCDMTAQ-JAIQZWGSSA-N 425.234 4.920 30 40 IJEB Cc1cc(C)nc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)c1 8427304 KBYIZEDIJWMXBP-UHFFFAOYSA-N 430.217 4.535 30 40 IJEB COc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9110957 LAPFVZKUBDAKIM-NRFANRHFSA-N 448.406 4.525 30 40 IJEB COc1cc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2ccccc2)ccc1O 9379958 UISCJBKKXSBJQP-OAQYLSRUSA-N 435.863 4.837 30 40 IJEB C=CCn1c2ccccc2c2nnc(S[C@@H](CC)C(=O)Nc3ccccc3OC)nc21 9667792 YYZUYIGVGMTGAU-IBGZPJMESA-N 433.537 4.684 30 40 IJEB Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1nc(-c2ccc(F)c(F)c2)c(C)s1 12909282 ZRXQWEGLYMFXJG-UHFFFAOYSA-N 429.496 4.695 30 40 IJEB C=C(C)CSc1nnc(S[C@H](C)C(=O)c2[nH]c(C)c(C(=O)OCC)c2C)s1 12984495 UJRDRZRYXLIBRI-GFCCVEGCSA-N 425.601 4.691 30 40 IJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 14091869 FKIATENONQXYQF-UHFFFAOYSA-N 446.935 4.587 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(F)cc2)cc1 16732564 LTHVIFUSCGDDBX-QFIPXVFZSA-N 433.435 4.762 30 40 IJEB O=C1[C@@H](c2ccccc2)S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N1c1ccccc1 18227849 ADOPIQMSCCFUHR-HVSLCEISSA-N 442.949 4.906 30 40 IJEB COc1ccc(CN/N=C/c2cc(C)n(-c3ccccc3C(=O)OC(C)C)c2C)cc1OC 20196271 DHRNAFMJRVWJLO-LQKURTRISA-N 449.551 4.800 30 40 IJEB CCn1cc(/C=C2/Oc3c(ccc(O)c3CN3CCCCC3)C2=O)c2cc(OC)ccc21 20648976 SOPICGUTXPCZFE-ZMOGYAJESA-N 432.520 4.978 30 40 IJEB C=CCOc1ccc(CN(C[C@@H]2CCCO2)C(=O)[C@H]2CCCc3ccccc32)cc1OC 40058997 YMGPKRMIZJGYCA-UPVQGACJSA-N 435.564 4.888 30 40 IJEB CC[S@@+]1[C@@H]2C=CC[C@H]1[C@@H]1[C@@H](C2)[C@]2(Cl)C(Cl)=C(Cl)[C@]1(Cl)C2(OC)OC 104208536 OZVHFGPLVIVAGK-IOVJDNMQSA-N 431.232 4.619 30 40 IJEB CCOC(=O)c1cccc(-c2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)o2)c1 409039337 GGRWYPHRGYDRJU-YCPBAFNGSA-N 426.288 4.837 30 40 IJEB C#CCOc1c(Br)cc(/C=C2\C(=O)N(CC)c3ccccc32)cc1OCC 409122400 XZKSZRQKDYMGTO-ATVHPVEESA-N 426.310 4.767 30 40 IJEB C#CCOc1cccc(C=Nn2c(-c3cc4c(OC)cccc4o3)nc3ccccc3c2=O)c1 409304297 JOTQRRNWONQIND-UHFFFAOYSA-N 449.466 4.713 30 40 IJEB O=C1N/C(=N/c2ccc(Cl)c(C(F)(F)F)c2)S/C1=C\c1ccc2c(c1)OCO2 8821210 KXYUVSLHJHGIIQ-UUASQNMZSA-N 426.803 4.979 30 40 IJEB CCc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2c2nccs2)cc1 9320281 JAFGIOLRCVIFAP-LHSJRXKWSA-N 446.528 4.812 30 40 IJEB CC(=O)C1=C(C)Oc2ncn3nc(-c4cc5ccccc5cc4O)nc3c2[C@H]1c1ccco1 9347873 JQGJUPKMTKKPPJ-NRFANRHFSA-N 438.443 4.630 30 40 IJEB CC(C)CCNc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 32828719 NGQJUOWKRCNRII-LJQANCHMSA-N 428.945 4.780 30 40 IJEB COc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc(OC)c1 59514570 ORMCYUQCHNMKAQ-PCLIKHOPSA-N 441.495 4.822 30 40 IJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 59566434 PPXXUSWCXYKGAA-OTZYPNAKSA-N 432.455 4.501 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccccc1F 107836043 LZZXARDUKGJBHL-UHFFFAOYSA-N 447.879 4.563 30 40 IJEB O=C(Nc1ccc(Cn2ccnc2)cc1)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1 257316690 VGOPGCVNXVADHC-UHFFFAOYSA-N 443.510 4.769 30 40 IJEB Cc1nnc(S/C(=C\c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C(=O)O)o1 408630554 BQTOMUUASKWLPQ-NVMNQCDNSA-N 440.550 4.815 30 40 IJEB C=CCc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)cc(OCC)c1OC 409164016 BFMDCFPZYXUKTR-FYJGNVAPSA-N 434.517 4.931 30 40 IJEB Cc1cc(/C=N\c2ccc(I)cc2)c(C)n1NC(=O)c1ccccc1 409203113 UPBDFLBMPVRYTP-XKZIYDEJSA-N 443.288 4.844 30 40 IJEB CC(=O)C1=C(Nc2ccc(Br)cc2)C[C@](C)(O)[C@@H](C(C)=O)[C@@H]1c1ccccc1 713401 USJFJCYRBXKELW-VJBWXMMDSA-N 442.353 4.848 30 40 IJEB CCOc1ccc2nc(SCc3nnc(-c4ccc([N+](=O)[O-])cc4)o3)c(C#N)cc2c1 6134258 PJATYJXHPOQBSJ-UHFFFAOYSA-N 433.449 4.756 30 40 IJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9088852 XMTPXMPTTXWMFT-QFIPXVFZSA-N 444.443 4.776 30 40 IJEB CN(C)/C=N/C(=O)[C@@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccccc2)cc1 12861404 QLALCRQREVPKHS-XDEFOSFOSA-N 449.348 4.929 30 40 IJEB COc1ccc2cc(C#N)c(SCC(=O)Nc3ccccc3Br)nc2c1 13503500 HVYMBINDLHAVIT-UHFFFAOYSA-N 428.311 4.608 30 40 IJEB N#CCc1ccc(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccccc3)cc2)cc1 14185943 PETIGPCWKPCDSN-RUZDIDTESA-N 427.529 4.779 30 40 IJEB O/N=C1\C[C@H]2N[C@@H](c3ccccc3OCCOCCOc3ccccc32)[C@@H]1c1ccccc1 15085765 VKKWQGOIAYICRL-RBQZNYSASA-N 444.531 4.864 30 40 IJEB Cc1ccc(C(=O)[C@H](NC(=O)c2cccs2)Nc2sc3c(c2C#N)CCCC3)cc1 16736752 IGRVDKANUDEEFQ-OAQYLSRUSA-N 435.574 4.919 30 40 IJEB CCOC(=O)c1cccc(N2C=C(C(=O)c3ccc(C)cc3)S(=O)(=O)c3ccccc32)c1 32984163 SUAPJZDDVBRACY-UHFFFAOYSA-N 447.512 4.821 30 40 IJEB N#CC(C#N)=c1ccc2c(c1)[N+]1=C(c3ccccc3)[CH-][C@H](c3ccccc3)[C@H]3CCCC[C@]31N=2 59808017 OTRFRNNIWWWYJW-VOKYQHOCSA-N 440.550 4.539 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(OC)cc5)[C@@H](C)C4)[C@H]3C[C@H]12 61992874 NXYQZNKEFFIDPK-IGKJQPKHSA-N 438.612 4.520 30 40 IJEB biogenic COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)cc1Cl 102535796 WQNBPKMNINSFJN-YDJIHCHBSA-N 438.842 4.509 30 40 IJEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccc(C)o4)[C@H]3c3ccco3)sc2c1 102803846 HHYLVBKPOFMBRJ-LFVOPCPISA-N 434.473 4.979 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1cccc(Oc2ccccc2)c1 102858860 FDQVPQQGDHXURA-AYWGPLOBSA-N 447.487 4.839 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(Cc2ccncc2)CC1 257234399 GTIVYPUVIQQHMF-UHFFFAOYSA-N 431.605 4.937 30 40 IJEB Cc1ccc(/N=N\c2ccc(N=C[C@H]3C(=O)NC(=O)N([C@@H]4C[C@H]5CC[C@H]4C5)C3=O)cc2)cc1 408534503 MEGSVSMJSUAJHM-DWZXQFHNSA-N 443.507 4.996 30 40 IJEB CCOc1cc(/C=N/n2cnnc2)c(Br)cc1OCc1ccccc1Cl 408859736 YPSRZGFWOUFQKH-NUGSKGIGSA-N 435.709 4.554 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C/c2cccn2-c2cccc(Br)c2)c([N+](=O)[O-])c1 409009823 ILPWKSUHURXBRT-YBFXNURJSA-N 430.218 4.502 30 40 IJEB C#CCOc1ccc2ccccc2c1C=Nn1c(C)nc2ccc(Br)cc2c1=O 409305187 MFLMCCYFWGOSOG-UHFFFAOYSA-N 446.304 4.515 30 40 IJEB CC1CCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1 2413921 CGVOWTXUKLOWKI-FQEVSTJZSA-N 440.956 4.558 30 40 IJEB CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3c(C)cccc3C)C(=O)N2CC)cc1 4577212 GEKLBJJAUXFYBV-QNBCRBJRSA-N 425.554 4.682 30 40 IJEB CCN1C(=O)/C(=C\c2cccc(Br)c2)S/C1=N\c1ccc(C(=O)OC)cc1 8452365 PYYUBFNTSIZORH-JRLDGGGSSA-N 445.338 4.860 30 40 IJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3ccccc3)ccc2O1 9463165 YNMQZOZBILCNFP-CJAUYULYSA-N 439.511 4.831 30 40 IJEB Cc1cccc(C(=O)N2CCN(c3oc(/C=C/c4ccccc4Cl)nc3C#N)CC2)c1 12418672 LTJGCVVUAJISKE-MDZDMXLPSA-N 432.911 4.641 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c([N+](=O)[O-])c1 13301912 PBPHDQJCNMIBJP-ZMOGYAJESA-N 446.398 4.941 30 40 IJEB C#CCOc1cc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)ccc1OC 15107452 GLEURWWAEFTJBO-INIZCTEOSA-N 433.485 4.608 30 40 IJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccc(OC)c4)nn32)cc1 17242790 UCFSCTXIAFOJQG-JOCHJYFZSA-N 430.508 4.620 30 40 IJEB CCCCCCCCCCOC(=O)C[N+](C)(C)CCCNC(=O)c1ccc(OC)cc1 97949429 WWYLUJVYCBDBBT-UHFFFAOYSA-O 435.629 4.575 30 40 IJEB 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(OCc2cccc3ccccc23)cc1 100231567 UFGCTMJRHAWPPK-UFCKGSHPSA-N 448.522 4.806 30 40 IJEB CC1(C)[C@H]2CC[C@@]1(C)[C@H](OC(=O)C[N+](C)(C)CC(=O)O[C@@H]1C[C@@H]3CC[C@]1(C)C3(C)C)C2 103615280 BCSKVRAVCGLWAX-ZHBYTHIJSA-N 434.641 4.579 30 40 IJEB COc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(-c4ccccc4C(=O)O)c3C)S2)cc1 409218952 YVEANOASVPQYLS-BKUYFWCQSA-N 447.516 4.693 30 40 IJEB COc1cccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)c1OC 409287741 YSDWQAQDFZPSSV-UHFFFAOYSA-N 425.444 4.709 30 40 IJEB CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 409313870 JHJRCWUUNGSUTQ-AWEZNQCLSA-N 428.330 4.953 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccco2)n1Cc1ccccc1 2636522 ZJFVCCHDVIPJJO-UHFFFAOYSA-N 449.923 4.842 30 40 IJEB O=C(O)CCn1cc(/C=C/C(=O)c2ccc(F)cc2)c(-c2cccc(Br)c2)n1 9403205 FCBNGJQQJVDSFP-RMKNXTFCSA-N 443.272 4.823 30 40 IJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)c1 9461053 ZEVOTYGAXOGAQW-HSZRJFAPSA-N 428.488 4.997 30 40 IJEB C=CCn1c(-c2ccc(Br)cc2)cs/c1=N/S(=O)(=O)c1ccc(C)cc1 12040557 VWTFFWZFEJWGGJ-XUTLUUPISA-N 449.395 4.763 30 40 IJEB COc1cc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc(OC)c1OC 13552817 UCYUTRZEGUHRIK-QMHKHESXSA-N 446.503 4.967 30 40 IJEB COc1ccc(-c2c/c(=N\c3ccc4c(c3)OCO4)c3cc(OCC#N)ccc3o2)cc1 13608720 YORQBNRJWJPDQU-SZXQPVLSSA-N 426.428 4.972 30 40 IJEB C=CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 14091467 ZPJQCEGNEUBEAM-UHFFFAOYSA-N 449.605 4.598 30 40 IJEB Cc1cc(C)nc(N/C(=N/C(=O)Nc2ccccc2)NCCc2c[nH]c3ccc(F)cc23)n1 14730316 GQYLMOLJFFJRPR-UHFFFAOYSA-N 445.502 4.546 30 40 IJEB Cc1ccc(CSc2nc3c(c(=O)[nH]2)[C@H](c2cccs2)C2=C(CCCC2=O)N3)cc1 33810239 HUCUIZACQRTJSG-LJQANCHMSA-N 435.574 4.997 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3cccc(C)c3)cc2)CCN(Cc2cnn(C)c2)CC1 72345233 CAMIOZZJKZHGKV-UHFFFAOYSA-N 442.607 4.523 30 40 IJEB COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)cc1 102789355 VARMMZSQFVVUGX-LRJXLTTPSA-N 431.517 4.860 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1 102799051 JBSLRUBJWYHTCM-GHNGSUTGSA-N 440.908 4.822 30 40 IJEB COc1ccc(/C=C2\SC(=Nc3cc(C)ccc3OC)NC2=O)cc1Br 408862252 DTSUHINSORUUHD-YVLHZVERSA-N 433.327 4.666 30 40 IJEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1ccc(C)cc1 409346252 LTTPABFRDLQVAY-UHFFFAOYSA-N 449.894 4.534 30 40 IJEB O=C1C[C@H](c2ccc(Cl)cc2)N2CCCNC2=C1C(=O)Nc1cccc2ccccc12 642868 HQUAINVIWNJJDE-OAQYLSRUSA-N 431.923 4.653 30 40 IJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2C)S/C1=N\c1cc(Cl)ccc1OC 996864 WYXYTOKLEOVIAK-IPQBESIJSA-N 443.956 4.803 30 40 IJEB CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Br)c1O 1461728 ZVDPYTIYKSBQNR-UHFFFAOYSA-N 446.341 4.597 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1C 1477178 XHKXQLOLKXVBHZ-HSZRJFAPSA-N 446.478 4.706 30 40 IJEB C[C@@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(Cl)c2)C1 9158100 CGLTVCNOPUGVIL-FOIQADDNSA-N 440.956 4.558 30 40 IJEB O=C(Nc1ccccc1)[C@@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccc(F)cc2)S1 12376492 AHPUQHAFKQTLEB-AQTDBHCXSA-N 433.508 4.986 30 40 IJEB N#Cc1nc(-c2ccccc2F)oc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 12418335 LKTWSQVGUAGESX-UHFFFAOYSA-N 445.281 4.622 30 40 IJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 13569267 FHFCIGMRDPYLII-NRFANRHFSA-N 436.439 4.694 30 40 IJEB O=C(Cn1c[n+](CC(=O)c2ccc(Cl)cc2Cl)cn1)c1ccc(Cl)cc1Cl 13764063 VZNJNFLWPVRCBU-UHFFFAOYSA-N 444.125 4.550 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2cccc(Oc3ccccc3)c2)no1 102890237 YBOSSFRNVPZSBD-MOBKVPTQSA-N 442.427 4.995 30 40 IJEB C#CCOc1c(I)cc(CNc2ccc(F)c(Cl)c2)cc1OC 408610675 RIVADEDPSAUGAQ-UHFFFAOYSA-N 445.659 4.716 30 40 IJEB O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1cccc(Cl)c1 408748603 FXBWRQZMWALGSN-RIYZIHGNSA-N 440.693 4.836 30 40 IJEB CCOC(=O)COc1c(Cl)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Cl 408932125 UJTBEGLUAHNACF-ZMOGYAJESA-N 437.323 4.523 30 40 IJEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(C(C)=O)cc1 6502107 QBVGDNSOWMNGKH-BEIQUOEZSA-N 439.562 4.892 30 40 IJEB COc1cc([C@H]2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CCC3)cc(OC)c1OC 13567918 SUXOSEDWFCZRKH-LJQANCHMSA-N 435.520 4.857 30 40 IJEB COc1ccc(-n2nc3cc(C)c(NC(=O)c4ccc(C#N)cc4F)cc3n2)cc1Cl 13843162 VOCZDXQBTCXOGY-UHFFFAOYSA-N 435.846 4.654 30 40 IJEB O=C(/C=C/c1ccccc1Br)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 15979789 MZFPMGNEGNDQRD-SDNWHVSQSA-N 448.382 4.910 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 102374112 DOSPTHNIVLAMQZ-HOGKFDNTSA-N 432.476 4.705 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)[C@H]2c2ccc(C(C)C)cc2)cc1 102433322 RYWHKTYMJLACQR-NXLSWJSLSA-N 442.515 4.836 30 40 IJEB O=C(COc1ccc(/C=N\c2ccc(Cl)c(C(F)(F)F)c2)cc1)NC[C@H]1CCCO1 408816370 YKESHAFDRAYHBK-ZESSNMITSA-N 440.849 4.783 30 40 IJEB Cn1cccc1C=Nn1c(-c2cc3cc(Br)ccc3o2)nc2ccccc2c1=O 409298743 OCOSDVPBFYRZRD-UHFFFAOYSA-N 447.292 4.793 30 40 IJEB COc1cc2c(cc1OC)[C@](C#N)(CC#Cc1ccccc1)N(C(=O)c1ccccc1)C=C2 1617134 BMLXSEYYTKUTAC-MUUNZHRXSA-N 434.495 4.991 30 40 IJEB CCOC(=O)c1sc(N)c(C#N)c1CSc1nnc(-c2ccc(Cl)cc2)n1CC 3431264 QCYFUJSKBHMJIZ-UHFFFAOYSA-N 447.973 4.603 30 40 IJEB C=CCOc1ccc([C@H]2Oc3nc(SCC)nnc3-c3ccccc3N2C(C)=O)cc1 3640745 ZNEQKTQJJYQWCK-JOCHJYFZSA-N 434.521 4.660 30 40 IJEB N#Cc1c(NC(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)sc2c1CCCC2 9645661 IPDBDKSIAZCKJG-UHFFFAOYSA-N 435.578 4.687 30 40 IJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2ccncc2)c1 9969626 OBRKFIJWRMUTRV-JOCHJYFZSA-N 432.476 4.550 30 40 IJEB C[C@H]1CCc2c(sc(NC(=O)COC(=O)Cc3ccc(Cl)cc3Cl)c2C#N)C1 12566543 MAHVBRGCVKOZAF-NSHDSACASA-N 437.348 4.776 30 40 IJEB CCCC[C@H](CC)C(=O)/N=C(\NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 18163397 GQFDOEZDCBCAST-IBGZPJMESA-N 434.588 4.918 30 40 IJEB Cc1nn2c(nc(N3CCCC3)c3ccccc32)c1/C=N/Nc1nc2ccccc2s1 33669261 KAOIBWBJUZIVQV-ZVHZXABRSA-N 427.537 4.847 30 40 IJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cn(Cc3ccc(Cl)cc3)c3ccccc13)[C@H]1C=C[C@H]2CC1 101027052 HHHLVLMCXZMLSB-DWUWLGHQSA-N 443.934 4.874 30 40 IJEB CCCCCOc1ccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 102892473 MXVBZEWVZMWVOH-MRJHHRETSA-N 436.464 4.771 30 40 IJEB C=CCN(c1cc(Cl)ccc1OC)S(=O)(=O)c1ccc(OC)c(Br)c1 224881489 SKIGHSRFPIXYQZ-UHFFFAOYSA-N 446.750 4.501 30 40 IJEB CCc1nnc(S/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)O)o1 408631244 GUONXZGLPATWEM-JAIQZWGSSA-N 430.489 4.724 30 40 IJEB Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(OCc2ccccc2C#N)cc1 408812772 NUDQMYUWVDJLBM-UUYOSTAYSA-N 429.501 4.869 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nnc1-c1cc2ccccc2o1 409344731 GSMDKDCKTURIFY-UHFFFAOYSA-N 435.465 4.516 30 40 IJEB N#Cc1ccccc1C(=O)N1CC2(CCOCC2)c2cc(-c3cnn(CC4CC4)c3)ccc21 585105906 XVXKKMVAGPGVDW-UHFFFAOYSA-N 438.531 4.540 30 40 IJEB CC/N=C1\S[C@H](CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCCC1 986996 XYTSGRASIQPJSI-BWORXHKJSA-N 428.385 4.975 30 40 IJEB C=C(C)COc1ccc(/C=C/[C@@]23NC(=O)CCN2c2ccc(C)cc2C3(C)C)cc1OC 2128690 FTQXATWVZGELIV-RVSJASMMSA-N 432.564 4.986 30 40 IJEB biogenic CCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3OC)C2)[C@@H]1c1ccc(O)cc1 2788570 CRKKVKADHCANPD-AVRWGWEMSA-N 447.531 4.716 30 40 IJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)C)cc2)s1 8739229 UNFGQYCJTQFUFC-KRWDZBQOSA-N 425.535 4.814 30 40 IJEB Cc1nn(-c2ccccc2)c2c1[C@@H](c1ccc(N3CCOCC3)cc1)C1=C(CCCC1=O)N2 9097284 SGZHSRUVKGOYRZ-RUZDIDTESA-N 440.547 4.582 30 40 IJEB O=C1Nc2ccc(Br)cc2/C1=N/c1cccc(NC(=O)c2ccc(F)cc2)c1 12320999 SOLHTCLXTUYHCG-UHFFFAOYSA-N 438.256 4.913 30 40 IJEB CC1CCC(Nc2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(F)cc2)CC1 32828945 IRBADFLQFJMLAL-GRXDXKALSA-N 438.528 4.798 30 40 IJEB CC(C)(C)c1ccc(S(=O)(=O)/N=C2/C=C(Br)C(=O)c3ccccc32)cc1 102628637 UAQZTFNHYKADTI-PYCFMQQDSA-N 432.339 4.637 30 40 IJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccccc3)sc2c1 102882378 KHYSJJMFLSVBOI-LFVOPCPISA-N 432.457 4.524 30 40 IJEB CC(=O)OCCN(CCC#N)c1ccc(N=Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1 256016116 ZNUBBVSUTSNSIM-UHFFFAOYSA-N 438.469 4.903 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1Br 1531258748 NEOJBYCDTGRXON-SRZZPIQSSA-N 449.146 4.756 30 40 IJEB N#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2F)c1 9665313 PLDVXORSJVNRDU-UHFFFAOYSA-N 447.470 4.815 30 40 IJEB Cc1nc(SCC(=O)c2cc3cc(Br)ccc3oc2=O)c(C#N)c(C)c1C 1439972 FPEISQBUBQJZPU-UHFFFAOYSA-N 443.322 4.722 30 40 IJEB Cc1csc([C@@H](C#N)C(=O)COC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 9244710 VQHQBAZSNIJXSO-LBPRGKRZSA-N 436.333 4.522 30 40 IJEB CN(CCC#N)C(=O)CSc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1 9562537 ITSQDQZSAOMMLT-UHFFFAOYSA-N 432.471 4.568 30 40 IJEB O=C1CCCC2=C1[C@H](c1ccccc1[N+](=O)[O-])n1nc(SCc3ccccc3)nc1N2 10035394 ZGDTWVDSNLGVEU-FQEVSTJZSA-N 433.493 4.501 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 12363596 ZHHSUZKYBCETDJ-QJOMJCCJSA-N 425.444 4.994 30 40 IJEB CCc1ccc(N2C(=O)C[C@@H](c3cc(OC)c(OC)cc3OC)C3=C2CCCC3=O)cc1 13567913 NGUFIWKNUFBNPA-IBGZPJMESA-N 435.520 4.802 30 40 IJEB O=C(CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NC1CCCC1 21722532 STCDTOZORFXALC-SANMLTNESA-N 447.535 4.626 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=S)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 35040836 OFOAAIGWYUJPKD-RCCKNPSSSA-N 441.574 4.713 30 40 IJEB CCN(CC)c1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc1 408751691 ABJVSAFIUAQTTP-WOJGMQOQSA-N 430.917 4.986 30 40 IJEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cccc(C(F)(F)F)c3)o2)cc1C 408777792 JCXLSTZGESJANH-KKMKTNMSSA-N 443.425 4.921 30 40 IJEB C=C(C)Cn1c(SCCC(C)C)nc2ccc(I)cc2c1=O 2438653 FVPNYRGQZOWQOB-UHFFFAOYSA-N 428.339 4.715 30 40 IJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3cccs3)ccc2C1=O 11869348 KKTPBNXPPLOFFQ-JMIUGGIZSA-N 438.457 4.609 30 40 IJEB O=C1N/C(=N/c2ccccc2Br)S/C1=C/c1ccc(Br)o1 12278535 SALXTDAOCHTPRP-YRNVUSSQSA-N 428.105 4.696 30 40 IJEB C=CCn1c(=O)c(CCC(=O)Nc2cccc(Cl)c2)nc2cc(C(F)(F)F)ccc21 13593255 OFUIQQIUZLTLPR-UHFFFAOYSA-N 435.833 4.826 30 40 IJEB CCOC(=O)[C@@H]1C(O)=Nc2sc3c(C)c(C#N)c(N)nc3c2[C@@H]1c1ccccc1Cl 20170891 XEEKZGOZUKLYQI-ZFWWWQNUSA-N 440.912 4.625 30 40 IJEB Cc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1F 20575866 CSXYCHSCZYMJPA-ODLFYWEKSA-N 446.500 4.821 30 40 IJEB C=CCN(Cc1nc(-c2ccc(C)cc2)no1)C(=O)[C@@H]1CCCN(c2ccc(C)cc2)C1 22255824 JAANKNDGPZURJI-JOCHJYFZSA-N 430.552 4.785 30 40 IJEB CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 35277645 USBMZCSDSBSSTB-UPVQGACJSA-N 448.563 4.599 30 40 IJEB COc1ccc(-n2c(N)c(C#N)s/c2=N/C(=N/c2ccccc2)c2ccc(C)cc2)cc1 101219458 VJBHNAZEAUXTGL-NLLYGJECSA-N 439.544 4.989 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102719533 JOQXVXYSLUWUFS-HOGKFDNTSA-N 446.503 4.915 30 40 IJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 408986977 NYCHXDDKWNTEQZ-MSIOFZDNSA-N 432.455 4.501 30 40 IJEB CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)C1=O 409078337 BSUSRYDDNPKGJF-WJDWOHSUSA-N 431.897 4.558 30 40 IJEB Cc1ccc(C(=O)N2C[C@@H](C)C[C@H](C)C2)cc1NC(=O)c1cnc(C(F)(F)F)c(C#N)c1 559137188 DQFMSYUPRUBLNE-KBPBESRZSA-N 444.457 4.651 30 40 IJEB C#CCOc1cccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)c1 1531242407 JBOWWLRZNJWDKC-BGHCKBSUSA-N 438.325 4.567 30 40 IJEB CSc1nc(NCCOC(=O)c2ccco2)c(C#N)c(-c2ccc(C(C)(C)C)cc2)n1 8844206 QQZOABXLKPJVFV-UHFFFAOYSA-N 436.537 4.897 30 40 IJEB O=C(c1ccc(Cl)cc1)c1nn(-c2ccccc2)/c(=N\N=C\c2ccc(F)cc2)s1 13408186 ULVQQKBEXAASCT-OQIFMASLSA-N 436.899 4.892 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@@H]2CC=CCC2)C1 19015723 MOFLOQUNBXYFSZ-UFHPHHKVSA-N 443.591 4.558 30 40 IJEB CCc1ccc(/N=C2/NC(=O)/C(=C\c3cc(Br)ccc3OCC#N)S2)cc1 32181046 NSYJOIVAJRKSHQ-LDADJPATSA-N 442.338 4.805 30 40 IJEB C[C@@H](Oc1ccccc1C#N)C(=O)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1 72288087 HZJNNHJDUAJYGD-QGZVFWFLSA-N 448.906 4.557 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(F)cc2)cc1 102535088 JDFNJFNOLUPQBB-HOGKFDNTSA-N 432.451 4.636 30 40 IJEB COc1cc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)ccc1O 102801396 MHRSCWLCSGGACG-JBCNATCCSA-N 435.863 4.681 30 40 IJEB CCOc1c(Br)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OC 408895675 IGHRHZFNOXBWLC-UHFFFAOYSA-N 447.325 4.984 30 40 IJEB CCOc1cc(C=Nn2c(C(C)C)nc3ccccc3c2=O)ccc1OC(=O)c1ccco1 409123643 DASHKZFLFKQKAM-UHFFFAOYSA-N 445.475 4.613 30 40 IJEB CCOc1ccc(/N=C2/S[C@@H](Cc3ccc(OCC)c(OC)c3)C(=O)N2CC)cc1 409139277 BXDAPJMVJLDWRU-ZGBROZEESA-N 428.554 4.687 30 40 IJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cc(Cl)ccc3C)C2=O)c1 409338781 AVQSWXOVAJXTAG-YBFXNURJSA-N 442.924 4.888 30 40 IJEB C=CCc1cc(/C=N/N2C(=O)CSC2=S)cc(OC)c1OCc1ccc(Cl)cc1 409346856 LQZSHRJSXUWXRC-FOKLQQMPSA-N 446.981 4.850 30 40 IJEB NC(=S)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Br)c1 409384034 WWLGKZCVFXLFFU-IFRROFPPSA-N 433.158 4.502 30 40 IJEB N#Cc1ccccc1S(=O)(=O)c1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 1382512 IGGKFWVMQKCIOE-UHFFFAOYSA-N 430.407 4.662 30 40 IJEB COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccc(Cl)c(C)c1 2793090 GRJYKYIIQVXOFN-NUGSKGIGSA-N 438.887 4.936 30 40 IJEB COc1ccc(/C=C/C(=O)/N=C2/N=C3C=CC(Cl)=CN3Cc3ccccc32)cc1OC 3170320 SPTVYGXYUUPJLJ-SWYCIVLMSA-N 433.895 4.555 30 40 IJEB N#Cc1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2c(c1-c1ccco1)CCCC2 3278307 WZTYFROKGCOTAN-UHFFFAOYSA-N 433.489 4.552 30 40 IJEB CC(C)Oc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9046734 ZXXKEMOVBCQALU-HSZRJFAPSA-N 446.478 4.786 30 40 IJEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)c(OC)c1OC 13656271 IGXGGVSTWPGTID-ZHRRBRCNSA-N 446.503 4.967 30 40 IJEB CNC(=S)N/N=C(/C)CCCCCCCCCCCC/C(C)=N\NC(=S)NC 17376479 CNOQEBHOYFFNSW-BOYKQRMESA-N 428.716 4.607 30 40 IJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3)ccc2O1 102517624 UBIABAWBMUVICY-WZLGSTDNSA-N 425.484 4.632 30 40 IJEB CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)cc1OC 102607022 ZXZSYZGJQKUJAS-NHFXJNLRSA-N 429.900 4.579 30 40 IJEB CCCCCOc1ccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)cc1 102892471 MXVBZEWVZMWVOH-JBCNATCCSA-N 436.464 4.771 30 40 IJEB COc1cc(/C=N/O)cc(I)c1OCc1cccc2ccccc12 197323723 BHTOLNYAIVDNEJ-SRZZPIQSSA-N 433.245 4.840 30 40 IJEB C=CCOc1c(Br)cc([C@H](C[N+](=O)[O-])c2c[nH]c3ccccc23)cc1OC 408571526 OVFSVLMIJOBZEJ-INIZCTEOSA-N 431.286 4.912 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(N4CCCC4)o3)S2)cc1 408853960 UIAHIZFJOSMYMO-WJDWOHSUSA-N 432.343 4.842 30 40 IJEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(OC)cc2)SC1=Nc1ccc(C(=O)O)cc1 408949291 ANEUAYXHJFPDTL-AQAUNXFGSA-N 447.516 4.808 30 40 IJEB O=C1NC(=Nc2cccc(Cl)c2Cl)S/C1=C/c1ccc(N2CCOCC2)cc1 408965796 MDCSJRZQAFBWCD-SFQUDFHCSA-N 434.348 4.722 30 40 IJEB C=CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OCC 409051000 GNABMRVWOVOFFA-QNGOZBTKSA-N 443.496 4.905 30 40 IJEB CCOC(=O)c1cccc(/N=C\c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)c1 409393154 PHAXCBRXJUIFRZ-WGARJPEWSA-N 430.460 4.997 30 40 IJEB COC(=O)CC(=O)CSc1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#N 660088 VBWNEGGXAVDLFH-UHFFFAOYSA-N 426.494 4.712 30 40 IJEB O=C(C[n+]1cc(-c2ccc(Cl)cc2)n2c1CCC2)Nc1nc(-c2ccccc2)cs1 2403301 YKZAOYMNDJELDO-UHFFFAOYSA-O 435.960 4.804 30 40 IJEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)c(OC)c1 6924591 NIFLZFJAWWQFIY-QFIPXVFZSA-N 448.548 4.610 30 40 IJEB CCc1ccc(-n2c(SCC(=O)Nc3sccc3C#N)nnc2-c2ccncc2)cc1 9632761 BEPHZFKVYUTYID-UHFFFAOYSA-N 446.561 4.556 30 40 IJEB CC(=O)Nc1ccc(N[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1Cl 10946860 AWKAGDPGKDWSIG-LBPRGKRZSA-N 430.961 4.940 30 40 IJEB COc1ccc(OC)c([C@@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c1 13570515 VEJPPQZONFLMSB-CMJOXMDJSA-N 432.476 4.664 30 40 IJEB C#CCOc1cccc(CN2CCC(c3cc(C(F)(F)F)c4c(C)noc4n3)CC2)c1 19565048 ZDHONTXWJJBXLY-UHFFFAOYSA-N 429.442 4.942 30 40 IJEB COc1cc(C#N)cc(I)c1OCc1ccc(Br)cc1 33741508 WRHPOACCIMBSNN-UHFFFAOYSA-N 444.066 4.513 30 40 IJEB C=CCOC(=O)c1sc(N[C@@H]2OC(=O)c3ccccc32)c(C(=O)OCCCC)c1C 44827169 IVBZUJBZJOUDIU-GOSISDBHSA-N 429.494 4.637 30 40 IJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 59265960 BTBDLFWVCMWSRY-UHFFFAOYSA-N 428.945 4.736 30 40 IJEB CCOC(=O)c1ccc(/N=C\c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1 100216216 RJQVRLWDHYHCGH-VXIMLZEYSA-N 430.504 4.870 30 40 IJEB Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)cc1Cl 101649676 QDWUTTALLCLVAL-XGTYDZQNSA-N 444.969 4.848 30 40 IJEB COc1cc(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC#N 409401065 BYNURJWHKIQPPN-UHFFFAOYSA-N 444.878 4.510 30 40 IJEB C[C@@H]1CCc2c(sc(NC(=O)CCCCCN3C(=O)c4ccccc4C3=O)c2C#N)C1 1959875 KVXYKFNCJCZMHF-OAHLLOKOSA-N 435.549 4.540 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2nnc3n2CCCCC3)n(C2CCCCC2)c1C 9608824 GWLXICSTMZIACX-UHFFFAOYSA-N 426.590 4.531 30 40 IJEB N#Cc1c(SCC(=O)Nc2ccccc2Oc2ccccc2)sc2c(O)cc(=O)[nH]c12 13568730 FSPMSXJHXMVEMH-UHFFFAOYSA-N 449.513 4.690 30 40 IJEB N#Cc1cccc(NC(=O)CSc2ccccc2C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1 25053149 WTKGAESWEAUWPB-PMACEKPBSA-N 433.577 4.941 30 40 IJEB COc1ccccc1NC(=S)N1CCCN(c2nc3cc(C)cc(C)c3cc2C#N)CC1 35316206 CJCPPXZYOBXWJE-UHFFFAOYSA-N 445.592 4.641 30 40 IJEB CCOc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@H]3c3ccccc3)sc2c1 102856834 JPFKERHAONOHLX-YDJIHCHBSA-N 446.484 4.914 30 40 IJEB O=C(O)c1ccc(Cn2cc(/C=N\Nc3ccc(C(F)(F)F)cn3)c3ccccc32)o1 408541854 IALSDTPMFIHKCP-WMDMUMDLSA-N 428.370 4.841 30 40 IJEB COC(=O)c1ccc(COc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2OC)C3=O)cc1 2097210 PBMOLSBZWRBXKQ-MSXFZWOLSA-N 446.455 4.686 30 40 IJEB biogenic Cc1ccc(C)c(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCC[C@H](C)C2)c1 9242843 WVKFFLPDFJSDAW-JTSKRJEESA-N 434.565 4.522 30 40 IJEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc(F)cc2Cl)cc1OC 9253465 FLALJDIHLAENEX-GOSISDBHSA-N 433.907 4.874 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1-c1cccc(C)c1 9499721 PXZOGPQBHCZPOT-UHFFFAOYSA-N 443.370 4.933 30 40 IJEB C=CCOc1ccc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1OC 16216684 XSUVWHVHGOALLA-MOSHPQCFSA-N 427.547 4.670 30 40 IJEB C=CCN(C(=O)CN1CCC[C@@H]1C(=O)Nc1ccc(Cl)cc1Cl)c1ccccc1 26458341 RRYSNFIBKSZDEM-HXUWFJFHSA-N 432.351 4.616 30 40 IJEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C\c1cccc(I)c1 32266530 QHKCYKRVSRLDQT-ZROIWOOFSA-N 440.693 4.836 30 40 IJEB CCCCCCCCOc1ccc([C@@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)cc1 72324422 CRYMJFVJUIXMMJ-OAQYLSRUSA-N 446.540 4.662 30 40 IJEB biogenic COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(C(C)(C)C)cc2)cc1 102649633 YYBVXZPROMUFEI-CQFCTDAOSA-N 449.547 4.593 30 40 IJEB N#Cc1ccccc1CSc1nc2ccc(N3C(=O)[C@@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1 408750879 SVMNOZOIQJRTTR-BMHXQBNDSA-N 443.553 4.772 30 40 IJEB C=CCOc1c(I)cc(/C=C2\C(=O)Nc3ccccc32)cc1OCC 409121317 UQDMCKXXXMYCGQ-GDNBJRDFSA-N 447.272 4.747 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(Cl)c1 1531282432 YHXWHBVQAYOTML-SSDVNMTOSA-N 434.721 4.656 30 40 IJEB C=CCN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)c(C(=O)NC(C)(C)C)c1 3332333 WTLGRWIGUPNMOV-UHFFFAOYSA-N 441.380 4.903 30 40 IJEB CCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@@H]21 9465413 ZBPYCSQAPDWGIA-IQXSCUCBSA-N 428.532 4.743 30 40 IJEB CCOc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)ccc1O 9971065 GHYLIYFCPDCIKN-OAQYLSRUSA-N 445.519 4.883 30 40 IJEB Cc1ccccc1C(=O)N1CCN(c2oc(-c3ccc(Cl)cc3Cl)nc2C#N)CC1 12418503 SHCCXRPFXNRSHE-UHFFFAOYSA-N 441.318 4.791 30 40 IJEB Cc1cc([N+](=O)[O-])cc(/C=N/c2cc(Br)c(O)c(Br)c2)c1O 38182146 KMNVNAAISMJJSZ-UBKPWBPPSA-N 430.052 4.590 30 40 IJEB CCOc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCCOC(C)C)cc1 78547268 PZCAOXKLDYOOOA-HXUWFJFHSA-N 429.538 4.540 30 40 IJEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccccc3CC)c2)SC1=S 408577828 UOWATBXQAVERMJ-ZHZULCJRSA-N 438.574 4.654 30 40 IJEB CN1C(=O)/C(=C/c2cccc(C(F)(F)F)c2)S/C1=N/c1ccc(N2CCOCC2)cc1 408930119 SHGCCWRZLSEBNA-YLAGSZNPSA-N 447.482 4.776 30 40 IJEB C=CCOc1ccc(/C=N/n2c(CCCC)nc3ccc(Br)cc3c2=O)cc1 1531259237 YSIXKOKYGPDTDY-BUVRLJJBSA-N 440.341 4.949 30 40 IJEB C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2ccc(Br)cc2c1=O 2382171 PGZNFSRIQUFCOP-UHFFFAOYSA-N 429.339 4.710 30 40 IJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8827733 NOOPMZSNYSINOC-JOCHJYFZSA-N 432.476 4.863 30 40 IJEB C=CCn1c(S[C@H](CC)C(=O)Nc2ccc(F)cc2)nc2sc(C)c(C)c2c1=O 11149167 RWIVUBWQKLKZAG-MRXNPFEDSA-N 431.558 4.909 30 40 IJEB Cc1cccc(-c2nc(C#N)c(N3CCN(C(=O)c4ccc(Cl)cc4Cl)CC3)o2)c1 12418366 AJAVVQKQUZFASZ-UHFFFAOYSA-N 441.318 4.791 30 40 IJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)CSc3nnc4n3CCCCC4)c2C#N)C1 13109759 VNYSKOCHYKUPBZ-CQSZACIVSA-N 443.642 4.819 30 40 IJEB CCCCn1c(SCC(=O)Nc2ccc(CC#N)cc2)nc2sc(C)c(C)c2c1=O 20048619 JWGLVWUETYGLJM-UHFFFAOYSA-N 440.594 4.672 30 40 IJEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccccc2)cc1 44859067 KIEOYDMJLKCVBO-QHCPKHFHSA-N 428.492 4.556 30 40 IJEB COc1ccc(/N=C2/S/C(=C\c3ccc(OC)c(OC)c3)C(=O)N2CC(C)C)cc1 96936320 ACXWKVCECXLKFW-FQUZHOSTSA-N 426.538 4.972 30 40 IJEB COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3Cl)C2=O)ccc1OCC#N 106734912 GMDYWDLFPJDZDO-NVMNQCDNSA-N 432.860 4.627 30 40 IJEB CCc1nnc([C@H]2C(=N)S/C(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)C2=O)s1 108994337 SSSHGGLBDGKPIP-OFDIPOHZSA-N 426.479 4.687 30 40 IJEB Cc1c(/N=C2\S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C(=O)N2C)cccc1C(=O)O 408936196 OQMPXCQPUBQNAW-FYTCVGLNSA-N 437.304 4.939 30 40 IJEB CC(C)OC(=O)COc1ccc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)cc1 409183393 BTJCVEVQXMZCPR-WQRHYEAKSA-N 430.913 4.562 30 40 IJEB COc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(Cl)cc3)c(OC)c2)cc1 409203936 ZIKHFXBZUSAPQV-OEAKJJBVSA-N 431.897 4.876 30 40 IJEB C=CCOc1ccc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br 409236973 HKLZQCJGCHVCRY-LFIBNONCSA-N 433.689 4.765 30 40 IJEB COc1ccc(OCc2ccc(-c3nc(C#N)c(N4CCc5ccccc5C4)o3)o2)cc1 8844532 FICBCXDTRKGGSB-UHFFFAOYSA-N 427.460 4.957 30 40 IJEB COc1ccc(-c2ccc(C#N)c(SCC(=O)Nc3ccc(C)c(C)c3)n2)cc1OC 9370964 CWZRHCYSHBPEEH-UHFFFAOYSA-N 433.533 4.985 30 40 IJEB O=C1/C(=C/c2ccccc2Br)Oc2c1ccc1c2CN(Cc2ccncc2)CO1 9423468 PEQHHEKYWBRRBK-NHDPSOOVSA-N 449.304 4.812 30 40 IJEB NC1=C(c2nc3ccccc3[nH]2)C(=O)[C@H](c2ccccc2)N1CCc1ccc(Cl)cc1 15912702 YVMGOXZHCYUYMJ-QFIPXVFZSA-N 428.923 4.712 30 40 IJEB COc1cccc(/C=N\Nc2nnc(N/N=C\c3cccc(OC)c3)c3ccccc23)c1 31669980 GVQNNORKOGKFBX-YXHOTNNGSA-N 426.480 4.539 30 40 IJEB Oc1ccc(Br)cc1/C=N/c1ccc(N2CCOCC2)cc1C(F)(F)F 59475483 VOPPNYVYVSASPY-FOKLQQMPSA-N 429.236 4.761 30 40 IJEB COc1cc(CN2CCC[S@](=O)c3ccccc32)ccc1OCc1cccc(C#N)c1 78970294 WAINZFLBSUXSMO-WJOKGBTCSA-N 432.545 4.664 30 40 IJEB CCOC(=O)c1sc(N/C=C2\C(=O)N(c3cccc4ccccc34)N=C2C)c(C#N)c1C 100945124 PVNQQAVSYHZVOK-UYRXBGFRSA-N 444.516 4.977 30 40 IJEB 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(Cl)c2Cl)o1 222310669 BRYDCVOPMVJTDJ-VHUNOYIQSA-N 427.287 4.640 30 40 IJEB CC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@]21C 256430378 HKDLNTKNLJPAIY-GVLJIQMASA-N 433.592 4.972 30 40 IJEB in-vitro CCCc1nc(S/C(=C\c2cn(Cc3ccccc3C#N)c3ccccc23)C(=O)O)n[nH]1 408632836 UAXXCIQNUQZLMH-MTJSOVHGSA-N 443.532 4.850 30 40 IJEB C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(C)cc2)NC1=O 408807278 BOXDKEFDLFOIKQ-PDGQHHTCSA-N 427.323 4.661 30 40 IJEB C#CCn1cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)c2ccccc21 408899084 SPWDPQRYQVOLAC-UHFFFAOYSA-N 442.559 4.724 30 40 IJEB COc1ccc([C@@H]2N(Cc3ccccc3)CC(=O)N2/N=C(\C)c2ccc(C)cc2)cc1OC 408974420 ZNKVMGUCDDYRAZ-QCCZVWFUSA-N 443.547 4.779 30 40 IJEB CC1(C)CC(=O)C2=C(C1)N(CCC(=O)O)C1=C(C(=O)CC(C)(C)C1)C2c1ccccc1O 409069497 JHRWYWGVQQDUDQ-UHFFFAOYSA-N 437.536 4.553 30 40 IJEB C=CCOc1ccc([C@@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1OCC 409118399 QASDJLKGSBODII-QFIPXVFZSA-N 449.503 4.716 30 40 IJEB O=C1C[C@@H](c2ccncc2)c2c(ccc3c2O/C(=C\c2ccccc2OC(F)F)C3=O)O1 524733402 OOQLCUDDCQIQLX-YLRSXTQRSA-N 435.382 4.740 30 40 IJEB C=CCOc1ccc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1 2487008 ZXIJWCJCXDKWOZ-HSZRJFAPSA-N 448.544 4.645 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 6143917 LBYJCKMTMXFJCU-XMMPIXPASA-N 442.515 4.992 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)c(C)c2)cc1 10368698 SKRRDOBUGAFCSO-UHFFFAOYSA-N 436.533 4.921 30 40 IJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)[C@H]3c3ccco3)c2c1 15920370 QAKWHWMSQNMNLX-OAQYLSRUSA-N 448.500 4.652 30 40 IJEB COc1cc([C@H](C#N)NC(=O)c2cc3c(s2)CC[C@@H](C(C)(C)C)C3)cc(OC)c1OC 60342041 ZQMQMYJIOUTKKX-SJORKVTESA-N 442.581 4.920 30 40 IJEB CC(=O)N[C@H](CC(=O)N1CCCS/C1=N/c1ccc(C)c(Cl)c1)c1cccs1 102842351 XPCOVKSCAMTTLJ-LRWZUSMTSA-N 436.002 4.930 30 40 IJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccco2)c1 102895620 CNOTUXLAJJLDPQ-YDJIHCHBSA-N 446.484 4.833 30 40 IJEB COc1c2c(cc3c1[C@H](C(=O)Nc1ccccc1C)[N+](C)(Cc1ccccc1)CC3)OCO2 1777827 GKJIFNWAKLZNLW-OEXUWWALSA-O 445.539 4.615 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1-c1cccc(OC)c1 9480302 UJQCGYXLCKQDFB-UHFFFAOYSA-N 448.470 4.889 30 40 IJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2ccccc2n1-c1ccccc1 10188894 WGRJUPKGUOYOIW-UHFFFAOYSA-N 429.461 4.536 30 40 IJEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3ccc(C)c(F)c3)S2(=O)=O)cc1 20575688 DIOSYVZIEZTQOO-NDENLUEZSA-N 442.537 4.990 30 40 IJEB Cc1cccc(/N=C2/NC(=O)/C(=C/c3cc(Br)c(N4CCCC4)o3)S2)c1 59249282 UYIZKDRDTCEKLW-WJDWOHSUSA-N 432.343 4.842 30 40 IJEB COc1cc(/N=C/c2cc(Br)cc(OC)c2O)ccc1NC(=O)c1ccco1 98086865 QBTDUISEGRAYKM-SSDVNMTOSA-N 445.269 4.768 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccc(OC(C)C)cc2)no1 102374200 VBGRUJSMKPQYJT-JBCNATCCSA-N 436.439 4.536 30 40 IJEB COc1cccc([C@@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 102863065 PXMCXTWXNGPDTL-YDJIHCHBSA-N 446.484 4.833 30 40 IJEB C=CCN1C(=O)/C(=C\c2ccc(OCc3cccc([N+](=O)[O-])c3)c(OC)c2)SC1=S 113833978 VWUVPHSKRUKXOG-XDHOZWIPSA-N 442.518 4.570 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(OCC(=O)O)c(Cl)c3)S2)cc1 408961215 BIYSQHHTHKFLKA-OVCLIPMQSA-N 437.304 4.657 30 40 IJEB CCOc1cc(C=Nn2c(C)nc3ccccc3c2=O)ccc1OC(=O)c1cccc(C)c1 409136481 WVUXPCIJJHCMES-UHFFFAOYSA-N 441.487 4.513 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O)c(Cl)c1 409314754 HDBJIQIQMHYQAO-NSHDSACASA-N 434.721 4.914 30 40 IJEB N#Cc1ccccc1Sc1ccccc1C(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2 2658736 PHLCPIWDFUFAST-UHFFFAOYSA-N 448.456 4.841 30 40 IJEB COc1cc([C@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc(OC)c1O 13569164 CQYZEHKNXCZMFO-OYHNWAKOSA-N 432.476 4.664 30 40 IJEB CCOc1ccc2nc(NCCNC(=S)Nc3cccc(Cl)c3)c(C#N)cc2c1 20151327 REUMAHOHQQDOTH-UHFFFAOYSA-N 425.945 4.557 30 40 IJEB Cc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)c(C)c1 20575803 BYXSPXWAKWCBKW-NDENLUEZSA-N 442.537 4.990 30 40 IJEB C[C@H]1c2ccsc2CCN1Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N 23967841 KMWASPVKHUHKDX-HNNXBMFYSA-N 432.574 4.829 30 40 IJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(Cc4ccccc4)c(=N)c32)cc1 101125117 FAHOUHBDELQUTQ-QFIPXVFZSA-N 441.531 4.587 30 40 IJEB CCCCCCCc1nc(C#N)c(N/N=C/c2cc(Br)c(O)c(OC)c2)o1 101411351 FTDFGSHXSAKYJF-WSDLNYQXSA-N 435.322 4.982 30 40 IJEB Cc1cc(C)c(NC(=O)C[C@H]2S/C(=N/c3ccc(F)c(Cl)c3)N(C)C2=O)c(C)c1 101650399 FRTJNQVEUKRCLG-LWYOUWALSA-N 433.936 4.994 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccccn2)cc1 102701727 XVQVRCRYVODVRV-AYWGPLOBSA-N 444.487 4.504 30 40 IJEB COCC/N=c1/scc(-c2ccc(F)cc2)n1/N=C/c1ccccc1Br 103372159 FYDRKLSGNBUKJM-IADIKFADSA-N 434.334 4.548 30 40 IJEB C=CCn1c(COc2cccc3ccccc23)nnc1SCC(=O)Nc1ccccc1 408596258 QRIKIXDFHBQUOL-UHFFFAOYSA-N 430.533 4.927 30 40 IJEB C=CCOc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 1531383156 YQMWXQKXWJXOPQ-OVVQPSECSA-N 425.488 4.909 30 40 IJEB O=C1ON=C(c2ccc(Cl)cc2)/C1=C\c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1 2052040 WGZPRHVKNYAMRN-UDWIEESQSA-N 448.818 4.812 30 40 IJEB C=CCn1c(SCC(=O)N(C)C)nnc1-c1cc(-c2ccc(C)cc2)nc2ccccc12 8982020 KFLDOTZWBBQGMW-UHFFFAOYSA-N 443.576 4.835 30 40 IJEB CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1ccccc1OC)C2=O)c1ccccc1 9192104 HCBSFPZFLZVEDZ-LWUPDDLQSA-N 430.456 4.995 30 40 IJEB COc1ccc(OC)c([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccc(C)c4)nn32)c1 9731746 VZTVIYVVBKEJRR-HSZRJFAPSA-N 444.535 4.929 30 40 IJEB C=CCN(C(=O)CCN1C(=O)[C@H](C)Oc2ccccc21)c1nc(-c2ccccc2)cs1 12854663 VUQWVKKNUBUUON-KRWDZBQOSA-N 433.533 4.533 30 40 IJEB CCCCN(C)c1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 32682609 MGFMOXCPGZRGOS-LJQANCHMSA-N 428.945 4.558 30 40 IJEB C=CCN(Cc1ccc(C(=O)N[C@H](CC)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 260561515 ISDRNERBTURFAB-RUZDIDTESA-N 448.588 4.945 30 40 IJEB O=[N+]([O-])c1cc(Br)cc(/C=N/c2c(-c3ccco3)nc3ccccn23)c1O 408721313 OOVQGVBUSRODSW-KEBDBYFISA-N 427.214 4.721 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@H]12 1501951 MHLQEKUNWVJTTL-LQDNNDEMSA-N 448.305 4.743 30 40 IJEB biogenic C=CCn1c(SCC(=O)Nc2ncc(Cl)cc2Cl)nnc1-c1ccccc1F 2624046 XBOPPAUSIBFZHP-UHFFFAOYSA-N 438.315 4.703 30 40 IJEB CN(N=C1CCC(C(C)(C)C)CC1)c1nc(N2CCCCC2)nc(N2CCCCC2)n1 6186711 KKGANHDIWRXAPW-UHFFFAOYSA-N 427.641 4.881 30 40 IJEB CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)cc1OC 6196510 LLULJXMFEJXVKX-VWLOTQADSA-N 447.531 4.805 30 40 IJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8827735 WXWMUNXPLZKNGF-JOCHJYFZSA-N 430.460 4.639 30 40 IJEB Cc1nc(C#N)c(N/N=C/c2cn(-c3ccccc3)nc2-c2ccc(OC(C)C)cc2)o1 9223190 SERPDJGDMBMXKQ-VULFUBBASA-N 426.480 4.941 30 40 IJEB C=CCn1c(COc2cc(C)ccc2C)nnc1S[C@H](C)C(=O)Nc1nc(C)cs1 9302802 WZLBVOAKJIFWAO-MRXNPFEDSA-N 443.598 4.544 30 40 IJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccs3)ccc2O1 9470844 OWJNJDNSZDZKDL-HJPURHCSSA-N 445.540 4.893 30 40 IJEB CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(SC)cc1 9483318 YOBJGPXWDOSCKD-DEOSSOPVSA-N 435.593 4.771 30 40 IJEB COc1cc(C#N)ccc1O[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1ccccc1 9584448 TWMZGNCXXUBSMJ-OAQYLSRUSA-N 437.839 4.887 30 40 IJEB O=c1[nH]c2ccccc2c2c1[C@@H](c1ccc(F)cc1)N/C(=N\c1nc3ccccc3o1)N2 17094385 FYXUBRBYJOONCS-HXUWFJFHSA-N 425.423 4.601 30 40 IJEB C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2cccc(C)c2)cc1OC 408565558 CKHOXDQWFSEHNX-OAQYLSRUSA-N 440.525 4.568 30 40 IJEB COc1cccc(/C=N/Nc2ccc3ccccc3n2)c1OCc1ccc(C(=O)O)cc1 409187325 OYKDEUPKNWJMKQ-CVKSISIWSA-N 427.460 4.967 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)cc1C 409318853 YDAHUKUIOMZPOP-CYBMUJFWSA-N 428.330 4.872 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccccc1OCc1ccc(Cl)cc1Cl 409408706 ZCYNUQLVXOWOMQ-MFRYECHYSA-N 441.314 4.713 30 40 IJEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2CCCCN2Cc2c(C)nc3sccn23)n1 585293689 JVQIFGDRGYIKSJ-FQEVSTJZSA-N 444.568 4.540 30 40 IJEB O=C(C[n+]1cccc(/N=C(\O)c2ccccc2)c1)c1ccc(NC(=O)c2ccccc2)cc1 1958016 VARJULNXGISUBP-UHFFFAOYSA-O 436.491 4.746 30 40 IJEB CCOc1cc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1O 4066601 CHNVVVSHZRJHDW-QHCPKHFHSA-N 425.525 4.635 30 40 IJEB CCCCCCCCCCCCn1c(N2CCCCCC2)nc2c1c(=O)[nH]c(=O)n2C 8387147 SBPJGTSACABTEL-UHFFFAOYSA-N 431.625 4.725 30 40 IJEB COc1cccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1 9178645 BUDKYOPGRNCNPU-FQEVSTJZSA-N 446.484 4.989 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1 9462851 RCDCFHCBNJQQJH-HSZRJFAPSA-N 428.488 4.962 30 40 IJEB COc1ccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)cc1 9547778 YCPYSXPVYULRRS-MTJSOVHGSA-N 442.876 4.733 30 40 IJEB Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2sc(C)c(C)c2C#N)cc1 9714687 BKVOXTHASIHZBQ-UHFFFAOYSA-N 425.535 4.598 30 40 IJEB Cc1ccc(-n2c(S[C@@H](C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)cc1 10442370 QMBSNPKPJQJHNA-SFHVURJKSA-N 446.576 4.517 30 40 IJEB C/N=C(\O)COC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc3c(c1)OCO3)CCC2 13141768 DTYSCQAKJKAOMV-WJDWOHSUSA-N 430.460 4.584 30 40 IJEB c1csc(CN2Cc3cc4cc5c(cc4nc3S/C2=N\C[C@@H]2CCCO2)OCO5)c1 13511161 RYBZNTPDVWWUIS-GBWQBGJGSA-N 439.562 4.668 30 40 IJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3cccs3)ccc2O1 102735411 OHEPDELVJWIOSI-NYSCORLISA-N 431.513 4.693 30 40 IJEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(/C(C)=N\NC(N)=S)[C@@]4(C)CC[C@@H]32)C1 118929191 MNPYXEXWYAAFPA-SPQGOHRTSA-N 429.630 4.626 30 40 IJEB CN(C)c1ccc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1Br 409108225 SMNIDYIHMHLILK-ZVBGSRNCSA-N 431.212 4.888 30 40 IJEB N#Cc1c(NC(=O)CSC2=Nc3ccccc3[C@H]3CC=NN23)sc2c1CCCCC2 9120472 KUXRAEXCYVYYPC-GOSISDBHSA-N 435.578 4.994 30 40 IJEB C#CCOc1ccc([C@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1Cl 408570912 MHQDUHLKDWSCCX-FQEVSTJZSA-N 442.928 4.660 30 40 IJEB COc1cc(/C=N/Nc2ccc3ccccc3n2)ccc1OCc1cccc(C(=O)O)c1 408854907 KPVQYIBLWZVKFX-CVKSISIWSA-N 427.460 4.967 30 40 IJEB COc1cccc(C(=O)N/C(=N/c2nc(C)cc(C)n2)Nc2ccc(Cl)cc2Cl)c1 2227308 AGWLOORFKURZNX-UHFFFAOYSA-N 444.322 4.938 30 40 IJEB N#Cc1ccc(CC(C#N)(Cc2ccc(C#N)cc2)C(=O)Nc2ccc(F)cc2F)cc1 3360444 FBDAMODSKLRGGN-UHFFFAOYSA-N 426.426 4.642 30 40 IJEB N#CCCn1nc(-c2ccc([N+](=O)[O-])cc2)cc1-n1c(C(F)(F)F)nc2ccccc21 9662689 BDVNHRBDJZTPHK-UHFFFAOYSA-N 426.358 4.730 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2ccccn2)CC1 72345298 NAAIDAWXRCYPLS-UHFFFAOYSA-N 439.559 4.516 30 40 IJEB O=C(NC1C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1)c1cccnc1OCC(F)(F)F 103120831 UPKLZMCITMIUFN-RKDXNWHRSA-N 438.290 4.662 30 40 IJEB COc1cc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)O)ccc1OCC#N 408633699 LOQLHVMWHQHDFT-BOPFTXTBSA-N 443.868 4.519 30 40 IJEB C=CCN(C(=O)c1ccc2nc(N3C(=O)c4ccccc4C3=O)sc2c1)c1ccccc1 408977155 UQERANSSQJMODC-UHFFFAOYSA-N 439.496 4.930 30 40 IJEB O=C(C[C@@H]1S/C(=N/N=C2c3ccccc3-c3ccccc32)NC1=O)c1ccc(Cl)cc1 1797419 UUFIGRGWTKAUJU-NRFANRHFSA-N 445.931 4.933 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCc5cc(O)c(OC)cc5[C@H]4C)[C@H]3C[C@H]12 6623657 KWBZASDHYSHVQB-MGJIQXSQSA-N 425.569 4.634 30 40 IJEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(Cl)cc2)cc1C 8827570 LRHLHBMGTWDNNB-HXUWFJFHSA-N 438.867 4.736 30 40 IJEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\c2ccc(OC)c(OC)c2)C3=O)cc1 8917856 ZKSVBPCCXGBGDZ-MXAYSNPKSA-N 446.455 4.590 30 40 IJEB biogenic CCOC(=O)c1sc2nc3c(c(-c4ccccc4)c2c1NN=C(C#N)C#N)CCCC3 8934623 RZSJLGWBMOGNFJ-UHFFFAOYSA-N 429.505 4.834 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(Cl)cc2)cc1 9085860 QVKUWDYRIDDHJX-QFIPXVFZSA-N 448.906 4.912 30 40 IJEB CCOc1c(Br)cc(/C=C2/S/C(=N/c3ccccc3)NC2=O)cc1OC 9233667 YKEDVPVEAXUORW-LFIBNONCSA-N 433.327 4.748 30 40 IJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(C)[C@@H]2c2cccc(Br)c2)cc1 11915269 WVOAUBQKCQZDGY-LJQANCHMSA-N 444.325 4.692 30 40 IJEB CCCOc1ccc(/C=C/C(=O)O[C@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc1OCC 12856276 ARQVIILQGSBDHY-XSSIKURBSA-N 442.556 4.504 30 40 IJEB C=CCc1cc(/C=C2\C(=N)N3OC(C)=CC3=NC2=O)cc(OC)c1OCc1ccc(F)cc1 41078375 DMPFRTMDPKPLJQ-MJPLJUBVSA-N 447.466 4.592 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1)S(=O)(=O)c1ccccc1 224469327 LHTVADOBFQYQOC-UHFFFAOYSA-N 434.561 4.933 30 40 IJEB C=CCN(c1ccc(C(=O)N[C@H]2CCCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 260565623 QRVLCKUTLDWKKU-VWLOTQADSA-N 446.572 4.875 30 40 IJEB Brc1cc(/C=N\c2cccc(I)c2)oc1N1CCCC1 408814388 GXZDVCXSXJQCON-ZDLGFXPLSA-N 445.098 4.998 30 40 IJEB COc1ccc(Br)cc1/C=N/c1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C 408975596 NQOCVQKROVPGPA-SRZZPIQSSA-N 429.274 4.919 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1cccc(OCc2ccc(Cl)cc2Cl)c1 409343942 JIFNRDGHDRDWQH-UHFFFAOYSA-N 440.286 4.870 30 40 IJEB COc1ccc2ccc(OC)c(/C=C3\S/C(=N/c4ccc(C(=O)O)cc4)N(C)C3=O)c2c1 978946 VGIHHJVFQWGWLE-CQJVDGAYSA-N 448.500 4.789 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@H]12 1107997 MNKFHZVLDPUCIS-NFJKTXFASA-N 448.305 4.743 30 40 IJEB biogenic C=CCN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2OCc2ccc(F)cc2)SC1=S 1180771 JFJCYZCYENURRX-WQRHYEAKSA-N 430.482 4.700 30 40 IJEB Cn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1ccc(F)cc1 3395876 MXKVBEQDQSVWEO-UHFFFAOYSA-N 441.557 4.554 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 4090270 DAWWPKDRASIYIK-GLVNMQSRSA-N 443.934 4.874 30 40 IJEB CCOc1cc(/C=N/n2c(S)nnc2Cc2cccc3ccccc23)cc(Cl)c1O 8750266 COZYSPYJOWBLTE-ZMOGYAJESA-N 438.940 4.951 30 40 IJEB CCCOc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 9008980 YDPOVEVYOQIDIX-QHCPKHFHSA-N 428.488 4.649 30 40 IJEB COc1ccc(-c2nc3n(n2)[C@H](c2cccc(OC)c2)C2=C(CC(C)(C)CC2=O)N3)cc1 9731762 REOHMQQTFGFOES-JOCHJYFZSA-N 430.508 4.620 30 40 IJEB CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2ccccc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 13059471 OWEBWRLMVDXFLG-CLOONOSVSA-N 439.515 4.983 30 40 IJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccccc3)c2c1 15920319 CSLHPQPQTVSRDX-QHCPKHFHSA-N 442.471 4.591 30 40 IJEB C=CCc1cc(C(=O)Nc2nc(C)c(-c3nccn3C(F)F)s2)cc(OC)c1OC 32899778 XLVROLBXSJFICG-UHFFFAOYSA-N 434.468 4.708 30 40 IJEB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N(CCN(C)C)Cc1ccc(C#N)cc1 58967365 REYOSFFVSPQLRL-UHFFFAOYSA-N 438.984 4.848 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl 104030668 ZCYNUQLVXOWOMQ-BFKRPTMKSA-N 441.314 4.713 30 40 IJEB Brc1cc(/C=N/c2ccc3ncccc3c2)oc1I 408954429 SXYDNUQJBRGORT-QGMBQPNBSA-N 427.039 4.946 30 40 IJEB O=C(C[C@H]1S/C(=N/N=C2CCCCC2)NC1=O)Nc1ccc(Cl)cc1C(F)(F)F 8386149 DGYOVTHHLHLFSA-CQSZACIVSA-N 446.882 4.595 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 8905420 RFCFMPNTAWMZSC-HXUWFJFHSA-N 434.517 4.860 30 40 IJEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(F)cc2)cc1 9085896 XMBSGBFEVDOTNX-NRFANRHFSA-N 432.407 4.825 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(C)c(Cl)cc2OC)nnc1-c1cccs1 9459753 NAUWKTVFXLDYFN-UHFFFAOYSA-N 434.974 4.894 30 40 IJEB O=C1CCCC2=C1[C@@H](c1cccc(O)c1)n1nc(-c3ccc(Cl)cc3Cl)nc1N2 12377951 GOIYLZACWXTRMK-LJQANCHMSA-N 427.291 4.980 30 40 IJEB Cc1c(C)n(Cc2ccccc2)c2ncn3nc(CO/N=C/c4ccc(Cl)cc4)nc3c12 13592951 ANCVWIPMJJOUGD-KKMKTNMSSA-N 444.926 4.948 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc(OC)c2)cc1 16734412 MQCJBTINQFDLQY-QHCPKHFHSA-N 445.471 4.632 30 40 IJEB 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(Cl)c2Cl)o1 100228676 BRYDCVOPMVJTDJ-WIJDRGRISA-N 427.287 4.640 30 40 IJEB CCc1ccc2c(c1)/C(=N/Nc1ccc(Br)c(C)c1)C(=O)N2C1CSC1 223724480 HKKJDBKWUQNYCF-NMWGTECJSA-N 430.371 4.598 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(Br)c(Cl)c3)c2C)C1=O 409128468 OXBNURCDEQREMC-RQZCQDPDSA-N 434.721 4.589 30 40 IJEB C#CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc21 409244614 GFWJEDIOSQVABF-UDWIEESQSA-N 449.919 4.603 30 40 IJEB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(-c4ccc(F)cc4)o3)c2C#N)C1 925463 YCPRBKIEFZVVKC-NSHDSACASA-N 428.514 4.664 30 40 IJEB Cc1c(CCC#N)c(N2CCN(C3CCCCC3)CC2)n2c(nc3ccccc32)c1C#N 4042495 ZNIKVSZMDYTDTA-UHFFFAOYSA-N 426.568 4.578 30 40 IJEB COc1cc(C(=O)/C=C/c2cc(Cl)c(OC(C)C)c(OC)c2)ccc1OCC(=O)O 13365448 QRGJPMKTJTWQHZ-FNORWQNLSA-N 434.872 4.504 30 40 IJEB C=CCc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)ccc1OC 14396135 HAGXRRZKUJGGPC-UHFFFAOYSA-N 426.560 4.971 30 40 IJEB C=CCN(Cc1coc(-c2cccs2)n1)S(=O)(=O)c1cccc(C(F)(F)F)c1 21941123 SLFLMFWLMYEFLL-UHFFFAOYSA-N 428.457 4.799 30 40 IJEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(C)cc3)[C@H]2c2ccccc2)cc1 101502773 DRBZEHFNSPQADE-ZHHPLPSFSA-N 426.472 4.580 30 40 IJEB C#CCOC(=O)/C=C/c1cc(Cl)c(OCc2ccc(Br)cc2)c(OC)c1 226337113 VCMHIMIUSPEMSW-RMKNXTFCSA-N 435.701 4.880 30 40 IJEB Cc1cc(/N=C\c2cccn2-c2ccc(C(=O)O)cc2)ccc1I 409246561 CVAQVLKIZQTURT-MTJSOVHGSA-N 430.245 4.839 30 40 IJEB CCOc1cccc(/C=N/n2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)c1 1531234242 PUZZAKWXAAXAQL-JMKVTYIUSA-N 428.330 4.953 30 40 IJEB N#Cc1ccccc1NC(=O)C[C@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O 1286723 WNQLUBQQVCJXGY-JXDROGBKSA-N 426.501 4.723 30 40 IJEB Cc1ccc(N2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)cc1 3176729 JRYZMJKVWNPLNQ-UHFFFAOYSA-N 426.339 4.598 30 40 IJEB N#Cc1ccsc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 3269252 FWVJDIVLJFAGIM-UHFFFAOYSA-N 435.509 4.737 30 40 IJEB N#Cc1ccsc1NC(=O)CSc1nnc(COc2ccc(Cl)cc2Cl)o1 3272602 ATYZJVRGQQEMLQ-UHFFFAOYSA-N 441.321 4.619 30 40 IJEB COc1cccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 6137172 NXEGYCQLXBIVRB-XMMPIXPASA-N 446.547 4.947 30 40 IJEB C=CCn1c(SCC(=O)N2CCC(c3ccccc3)=N2)nnc1-c1ccc(Cl)cc1 8941054 VESKBRAGOMODDY-UHFFFAOYSA-N 437.956 4.513 30 40 IJEB C#CCOc1ccc(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)cc1Cl 16216657 VMQGOVQCBIFVAR-UNOMPAQXSA-N 429.950 4.762 30 40 IJEB O=C1/C(=C/Nc2ccccc2F)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21 20575779 AXHMQSGBZIRESD-WQRHYEAKSA-N 432.473 4.513 30 40 IJEB CCCCCCNc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(F)cc1 32828758 IBEWAPORVPNAME-FQEVSTJZSA-N 426.517 4.800 30 40 IJEB CCCCOc1ccc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCCCC3)[nH]2)cc1 408601480 KEEYLIGWVIAWOQ-XHPQRKPJSA-N 445.571 4.652 30 40 IJEB C#CCOc1ccc2ccccc2c1/C=C1\SC(=Nc2ccc([N+](=O)[O-])cc2)NC1=O 408820768 ZXLJGWPVCPKWKN-STZFKDTASA-N 429.457 4.652 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1ccccc1OCc1ccc(Cl)cc1Cl 409353198 HZKRVPKSRAEKHM-UHFFFAOYSA-N 440.286 4.870 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(SCc3ccccc3)nc(=O)c1[C@H]2c1cccnc1 959770 VVFZYRADGDRKPK-IBGZPJMESA-N 444.560 4.658 30 40 IJEB C=CCc1cccc2cc(C(=O)N[C@@H](CC(=O)OCC)c3ccccc3Cl)c(=O)oc12 3624413 DWKCGKPRFZAICD-FQEVSTJZSA-N 439.895 4.599 30 40 IJEB CC[C@H]1S/C(=N/N=C/c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O 13514614 KPZOAJUWXMGKFU-NVHJWRPJSA-N 446.370 4.702 30 40 IJEB O=[N+]([O-])c1ccccc1/C=N/n1c(-c2ccc(Cl)cc2)cs/c1=N\C[C@H]1CCCO1 14360131 BUMIZKLJLZLOTN-WGFJYEMSSA-N 442.928 4.740 30 40 IJEB CCOc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(O)=NC2=S)c1 16693219 HVXIZQUEJQPKMH-DEDYPNTBSA-N 443.484 4.889 30 40 IJEB COc1c([C@@H](O)CC(C)C)ccc(Oc2c(O)cc(C)cc2/C=C/C(C)=O)c1C(=O)O 31159012 NMZWNWHEKBSQRW-DKFQHHCZSA-N 428.481 4.881 30 40 IJEB biogenic,in-vitro CCCCCCCCNC(=O)C[C@@H]1S/C(=N\N=C(/C)c2ccc([N+](=O)[O-])cc2)N=C1O 100951511 YFQDAEVSSGYGMF-WORIPGKHSA-N 447.561 4.614 30 40 IJEB C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(OC)c2)S/C1=N\c1ccccc1 101224569 XGSJNCTVUFUYCB-JRLDGGGSSA-N 445.338 4.953 30 40 IJEB C#CCOC(=O)c1ccc2oc(-c3cc(I)ccc3Cl)nc2c1 226317760 IRCLOODZTSWTGY-UHFFFAOYSA-N 437.620 4.543 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N(c3cc(C)cc(C)c3)C(C)=C2C(=O)OC)cc1OC 409018892 WLXKIMCGIULNMR-STZFKDTASA-N 433.504 4.754 30 40 IJEB COc1ccc([C@@H]2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1OC 895328 BUVGUHSBLCTTMF-RUZDIDTESA-N 443.499 4.806 30 40 IJEB Cc1cc(/C=N/[C@H](CO)[C@@H](O)c2cccc(O)c2)c(C)n1-c1cc(Cl)ccc1Cl 3184575 FKNSKBGQKBTFRA-FGNLTJKTSA-N 433.335 4.620 30 40 IJEB CN1C(=O)C[C@H](C(=O)Nc2cccc(Cl)c2)S/C1=N\c1cccc(C(F)(F)F)c1 8951926 CGZZUKHLBXAYPH-VKEPEHDUSA-N 441.862 4.949 30 40 IJEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@H](C)C2)cc1C 9185601 ZFUCVVYPWWBTFS-QQMNAOGKSA-N 448.592 4.768 30 40 IJEB N#Cc1oc2ccccc2c1NC(=O)COC(=O)c1c2c(nc3ccccc13)CCCCC2 9283819 RCZZRTYWMMCCIR-UHFFFAOYSA-N 439.471 4.917 30 40 IJEB COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1ccc(F)cc1 12570195 MWBHUXDVKMRAGZ-BRJLIKDPSA-N 442.830 4.851 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)c2ccccc2)C1 19015773 VGNSAVIZJIJNON-MUUNZHRXSA-N 439.559 4.516 30 40 IJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@@H]1c1ccc(Cl)cc1 20150063 NSYDEJHLMLRBKO-NRFANRHFSA-N 438.911 4.616 30 40 IJEB COc1ccc(CN/N=C/c2cc(Br)c(C)c(Br)c2)cc1OC 20196004 AIRLZSKCPHFXIN-UFFVCSGVSA-N 442.151 4.661 30 40 IJEB CCN(CC)c1ccc2nc3ccc(=NN=C4C=CC(=O)C=C4)cc-3n(-c3ccccc3)c2c1 367754020 PVGCVMQAKTYVAZ-UHFFFAOYSA-N 447.542 4.928 30 40 IJEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(OCc3cccc4ccccc34)cc1)[C@H]1C=C[C@H]2C12CC2 408723550 ZNDCUPHDOWVOGI-MLYLORHPSA-N 448.522 4.950 30 40 IJEB Cc1c(/N=C2\S/C(=C\c3cccc(Br)c3)C(=O)N2C)cccc1C(=O)O 408931690 OZVHEQLOJPTLSC-STCVOBJUSA-N 431.311 4.690 30 40 IJEB COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)o1 409216652 NGDQHSUOFAUHIJ-OESWBVNESA-N 429.498 4.953 30 40 IJEB O=c1c2ccccc2nc(COc2ccccc2)n1/N=C/c1ccc(Br)cc1 1779990 QBEJLGLDYKAEEW-ZVHZXABRSA-N 434.293 4.620 30 40 IJEB Cc1ccc(-c2n[nH]cc2/C=N/n2c(COc3ccccc3C)nc3ccccc3c2=O)cc1 2308813 LMGIMVOLRHEKCU-MUFRIFMGSA-N 449.514 4.865 30 40 IJEB COc1cc(/C=N/Nc2ccc(Cl)c(C(=O)O)c2)ccc1OC(=O)c1cccs1 9097116 CDKLQCPPFNJWII-SSDVNMTOSA-N 430.869 4.774 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C/c2cccs2)c(S(=O)(=O)Nc2ccccc2Cl)c1 9403052 RSILRVTVWCAPPV-YBFXNURJSA-N 436.902 4.557 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2ccccc2)C1 19015778 LPMUVECNDAXLPO-MUUNZHRXSA-N 439.559 4.516 30 40 IJEB C=CCN1C(=O)COc2ccc(-c3nc(NC(=O)c4ccccc4Cl)sc3C)cc21 19820235 KYRIYDZLXRBGPF-UHFFFAOYSA-N 439.924 4.936 30 40 IJEB CCN(CC)c1ccc(/C=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)c(O)c1 19867782 GZMBWNGPTLRKCP-ZTKZIYFRSA-N 440.591 4.960 30 40 IJEB N#Cc1c(NC(=O)[C@H]2CCCN(C(=O)c3ccc(Cl)cc3)C2)sc2c1CCCC2 84387784 UIWIRVKKFGDDJY-HNNXBMFYSA-N 427.957 4.643 30 40 IJEB C=CCc1cc(/C=C2\S/C(=N/c3ccccc3)N(CCOC)C2=O)cc(OCC)c1O 100276402 AEGVHIMLSMGTFD-KCBWDOQGSA-N 438.549 4.770 30 40 IJEB CCOc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1 100822225 MOIRCDVKJLTICA-VYIQYICTSA-N 446.528 4.764 30 40 IJEB O=C(CSc1ccccc1/N=C/c1cccnc1Cl)Nc1ccc2c(c1)OCCO2 215721065 VMOCWUBVUYMXNQ-DHRITJCHSA-N 439.924 4.988 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2cccc(Cl)c2)SC1=S 408578334 XOMXBVWKRSFPMA-WQRHYEAKSA-N 444.965 4.745 30 40 IJEB COc1c(Cl)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-] 1531383812 BQVQJGZYFXCSBU-ZMOGYAJESA-N 434.839 4.516 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc2ccccc2o1 9303760 CDVXYMIVOJQRLL-AWEZNQCLSA-N 448.504 4.725 30 40 IJEB COc1ccc(-c2csc(N3N=C(C)/C(=N/Nc4ccccc4Cl)C3=O)n2)cc1 12275633 XKHJJDAXCTZTPM-MOHJPFBDSA-N 425.901 4.663 30 40 IJEB CC(C)n1c(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)nc2ccccc2c1=O 12543167 AINXMXFQDDPHRG-HYARGMPZSA-N 433.577 4.950 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)C)c(OC)c1 20000948 YFDJEOQVBAKBFE-QFIPXVFZSA-N 427.541 4.650 30 40 IJEB COc1cc(/C=N/c2ccc(I)cc2)ccc1OC(=O)c1ccco1 100300338 FMHUJZGJLMXWBD-CIAFOILYSA-N 447.228 4.863 30 40 IJEB Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3nc4ccccc4s3)N(C)C2=O)cc1Cl 101649669 QDWUTTALLCLVAL-CLXZYQIKSA-N 444.969 4.848 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OCC(C)C)cc2C)[C@H]1c1cccs1 102896995 BAYFQVNZRNABPR-JBCNATCCSA-N 443.565 4.550 30 40 IJEB C=CCN(c1ccc(C(=O)NC2CCCCCCC2)cc1)S(=O)(=O)c1ccccc1 224377458 LSACFJUAKWABET-UHFFFAOYSA-N 426.582 4.911 30 40 IJEB CCOC(=O)c1sc(NS(=O)(=O)c2cccc3cccc(Cl)c23)c(C#N)c1C 409120217 VWXFUGBRDMBGII-UHFFFAOYSA-N 434.926 4.712 30 40 IJEB C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)SC1=S 3097680 YTDHDOJJHDFMJA-XDHOZWIPSA-N 442.518 4.570 30 40 IJEB COc1cc(NC(=O)COC(=O)c2ccccc2Sc2ccccc2C#N)cc(OC)c1 3248020 WBQCMWRJOJQONX-UHFFFAOYSA-N 448.500 4.522 30 40 IJEB CCOC(=O)/C(C)=N/Nc1ccc([C@@](C#N)(C(=O)C2CCCCC2)c2ccccc2)cc1 11692131 PNARFHIGFHBMDB-SSGMYWTASA-N 431.536 4.997 30 40 IJEB Cc1nc2ccccc2nc1COc1c(Br)cc(C#N)cc1Br 16265286 YDFBVKFKAVQJGI-UHFFFAOYSA-N 433.103 4.914 30 40 IJEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4F)nn32)cc1 16953467 HMVSBVAUVOQKQH-OAQYLSRUSA-N 436.512 4.740 30 40 IJEB 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(Cl)c2Cl)o1 222310553 BRYDCVOPMVJTDJ-YPTGEUSUSA-N 427.287 4.640 30 40 IJEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)SC1=Nc1ccc(N(C)C)cc1 409023049 CDHMZJMGHFOIES-HNYZTYFESA-N 432.549 4.873 30 40 IJEB CN1C(=O)/C(=C2\S/C(=N/Cc3ccccc3)N(Cc3ccccc3)C2=O)c2ccccc21 409121364 YCAPLCSKGZQDDG-MUWFNEMMSA-N 439.540 4.706 30 40 IJEB COc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1C 409299962 WJFLLYOXMBHIMO-UHFFFAOYSA-N 428.330 4.656 30 40 IJEB Cc1sc2ncn(/N=C/c3cn(-c4ccccc4)nc3-c3ccccc3)c(=O)c2c1C 2645633 YVQNBXXTTBECRC-LGJNPRDNSA-N 425.517 4.810 30 40 IJEB N#CCCN(C(=O)COC(=O)c1ccccc1Sc1ccccc1C#N)c1ccccc1 3237070 DPUFELKCXXFBIE-UHFFFAOYSA-N 441.512 4.813 30 40 IJEB C=CCn1c(COc2c(C)cccc2C)nnc1S[C@@H](C)C(=O)Nc1nc(C)cs1 9302726 HHUNBELIVWDJOD-INIZCTEOSA-N 443.598 4.544 30 40 IJEB Cc1cc(C)nc(N/C(=N\C(=O)Nc2ccc(F)cc2)NCCc2c[nH]c3ccccc23)n1 16957256 UYVRSWDUGMBWRP-UHFFFAOYSA-N 445.502 4.546 30 40 IJEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3ccc(F)cc3)S2(=O)=O)cc1 20575675 ZDNLRNUHQPEHSK-UNOMPAQXSA-N 428.510 4.682 30 40 IJEB Cc1ccc(Cl)cc1NC(=O)C[C@@H]1S/C(=N/c2nc3ccccc3s2)N(C)C1=O 101649687 JORRDVIDLOUQIY-XGTYDZQNSA-N 444.969 4.848 30 40 IJEB 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(-c2cc(Cl)ccc2Cl)o1 1529320707 PKJMXLNVWDCRHV-YTLVIUAYSA-N 427.287 4.640 30 40 IJEB CCOc1ccc(Cl)cc1/C=N\n1cnnc1N/N=C/c1cc(Cl)ccc1OCC 16692109 RATYBPBHQASPQA-CVYQTCDWSA-N 447.326 4.711 30 40 IJEB COc1ccc(-n2c(N/N=C\c3ccccc3)nc3sc4c(c3c2=O)CCCC4)cc1 32620472 BBILYDOQTYYVFE-MYYYXRDXSA-N 430.533 4.781 30 40 IJEB Cc1ccc(S(=O)(=O)N/N=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)cc1 408807609 DLCOHCFBCBCIHP-AFUMVMLFSA-N 437.952 4.964 30 40 IJEB Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(Br)c(I)o1 408853615 QKIYFPNNMAOZDY-GIDUJCDVSA-N 435.015 4.614 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1cccc2ccccc12 409084723 WAIMIJDMBBRGBZ-NZOHBWGBSA-N 448.522 4.806 30 40 IJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Br)cc1 409283729 STAGRLVOGQPZRK-UHFFFAOYSA-N 449.146 4.927 30 40 IJEB C=CCn1c(SCc2cccc(F)c2)nc2cc(C(=O)NCc3ccco3)ccc2c1=O 3052153 AWBSZPDYRXPVFS-UHFFFAOYSA-N 449.507 4.537 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1ccc(C(C)C)cc1 9185038 JRZJLIIWTKBYAX-NXLSWJSLSA-N 434.580 4.882 30 40 IJEB CN1C(=O)[C@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(Cl)c(Cl)c1 9850941 BZDAXNYSRSFCJQ-YUCJCZDXSA-N 426.300 4.723 30 40 IJEB Cc1cc2ccccn2c1C(=O)c1ccc(N/N=C/c2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1 12600121 ROFRNQAKVQSCNE-AFUMVMLFSA-N 442.431 4.531 30 40 IJEB C=CCN(Cc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccc(C)cc2)cc1 16694301 VVCZBMCPCXGDTR-UHFFFAOYSA-N 426.563 4.686 30 40 IJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1OC 18195385 SSPMFOZPBBVBTD-OAQYLSRUSA-N 445.519 4.796 30 40 IJEB CCc1ccc(OCc2nnc(Sc3ccc(C#N)cn3)n2Cc2ccccc2)cc1 24757065 BVMYLCZDIRKLMM-UHFFFAOYSA-N 427.533 4.886 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(C(=O)[C@H]2C[C@@H]2C)CC1 72345215 MYPDFLORISFIOU-CVDCTZTESA-N 434.555 4.602 30 40 IJEB Cc1cc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c([N+](=O)[O-])cc1C 100032015 ATKJMGBZVLJWKX-KEBDBYFISA-N 425.357 4.734 30 40 IJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 102680228 KAQMBPBZAUZKEA-QZKVPLAPSA-N 446.528 4.655 30 40 IJEB Cc1cc(I)ccc1/N=C\c1cc(Br)c(N(C)C)o1 408845263 FWIHWKDUEBQJDQ-IUXPMGMMSA-N 433.087 4.772 30 40 IJEB COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)cc1Cl 408868751 BCZQSXUEHWMQSL-BRJLIKDPSA-N 439.899 4.564 30 40 IJEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1I 408901569 GMGLOCMJLWZIKN-SFQUDFHCSA-N 444.272 4.662 30 40 IJEB C/C=C1/C[N@@+]2(CC(=O)c3ccc(OC)cc3)CC[C@@]34C(=Nc5ccccc53)/C(=C/O)[C@H]1C[C@@H]42 524731670 GTQAVIPQANKOIJ-HDGLFZPKSA-O 441.551 4.913 30 40 IJEB biogenic COc1ccc2c(c1)c(/C=C1/Oc3c(ccc4c3[C@@H](c3ccco3)CC(=O)O4)C1=O)cn2C 1547138128 YILJYBHEJZGGMR-WVCJYUAVSA-N 441.439 4.837 30 40 IJEB COc1ccc2nc(SCC(=O)Nc3ccc(C)cc3Br)c(C#N)cc2c1 917531 GLSZGIVJAWONEH-UHFFFAOYSA-N 442.338 4.917 30 40 IJEB N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1CCC1=CCCCC1 3333003 VWXMGJKAPBFBDH-UHFFFAOYSA-N 444.560 4.889 30 40 IJEB O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cc(F)cc(F)c1)n1nc(C(F)(F)F)nc1N2 9347785 HHXHOBRBANHULC-BLVKFPJESA-N 446.379 4.991 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9357363 YLQBBGBORWYPKQ-QFIPXVFZSA-N 444.443 4.695 30 40 IJEB CCOC(=O)CC(=O)c1sc(SCc2ccc(Cl)cc2Cl)c(C#N)c1N 36358343 VYPHIUZZYRKACN-UHFFFAOYSA-N 429.350 4.937 30 40 IJEB N#CCCCOc1cccc(NC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 59770953 FDNGXVFIEQISGP-MCADVSAISA-N 435.568 4.515 30 40 IJEB C=C(C)COc1cccc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 224564044 CEKIRWKYGTVDKU-UHFFFAOYSA-N 440.496 4.834 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(OCc2cccc3ccccc23)cc1 245226959 UFGCTMJRHAWPPK-DYIJDPQUSA-N 448.522 4.806 30 40 IJEB CCn1c(N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(OC)c2)nc2ccccc21 408692855 WYZDTDVHIHLGSZ-MFKUBSTISA-N 445.479 4.998 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2\SC(=Nc3ccc(OC)cc3)NC2=O)cc1OCC 408816580 JVPRMAVIPACPHN-UYRXBGFRSA-N 442.924 4.651 30 40 IJEB C=CCn1cc(C2C3=C(CCCC3=O)N(CCOC)C3=C2C(=O)CCC3)c2ccccc21 408899469 UMOLSYQVWLSHCI-UHFFFAOYSA-N 430.548 4.887 30 40 IJEB CCN1C(=O)/C(=C\c2ccc(OC(C)C)c(OC)c2)S/C1=N\c1cccc(C(=O)O)c1 409062009 LSBYFONJALOMQB-PEOCZFDFSA-N 440.521 4.805 30 40 IJEB C=CCOc1ccc([C@H]2SCC(=O)Nc3c2c(C)nn3[C@@H]2CCOC(C)(C)C2)cc1 2591387 ZNKUERTVIINSQQ-DYESRHJHSA-N 427.570 4.661 30 40 IJEB CCCOc1ccccc1[C@@H]1C(C(=O)OCCSCC)=C(C)NC2=C1C(=O)CCC2 4945334 ZETXHDFPDSAHAA-JOCHJYFZSA-N 429.582 4.740 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccccc2)cc1 8817320 QXRKUASQOGUZEZ-HXUWFJFHSA-N 434.517 4.942 30 40 IJEB CC(C)CCN1C(=O)c2ccc(C(=O)N3CCCS/C3=N\c3ccccc3)cc2C1=O 12542268 QXKOXMHIVMSRDF-IZHYLOQSSA-N 435.549 4.596 30 40 IJEB Cc1occc1-c1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1C 13127296 DNMVUBXJSKUOKZ-ZDUSSCGKSA-N 441.582 4.705 30 40 IJEB Cc1ccc(C(=O)N/C(=N/C(=O)c2cccc(C)c2)Nc2nc3ccccc3s2)cc1 18272650 XMNYJXASGWTQEH-UHFFFAOYSA-N 428.517 4.951 30 40 IJEB C=CCc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(OC)c1OCc1ccc(F)cc1 59105046 MSADXHXEVWFZME-DMDNQVQLSA-N 426.513 4.674 30 40 IJEB C/C(=N/N(C)C)[C@H](CN1CCCCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 104296145 HDETYUCEXZKION-SUKZKNGYSA-N 447.579 4.670 30 40 IJEB CN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)S/C1=N/c1ccc(C(=O)O)cc1 408797929 UJKXDCVKBXPKMD-OBVMKBCJSA-N 448.456 4.577 30 40 IJEB COc1cc(/C=N/c2sc3c(c2C(=O)NCc2ccco2)CCCC3)cc(OC)c1O 408982906 JZWPTDLBMUJYDT-BRJLIKDPSA-N 440.521 4.623 30 40 IJEB C#CCOc1c(Br)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC 9197256 AOOQCEPLMICNKQ-LSHDLFTRSA-N 442.140 4.900 30 40 IJEB Cc1ccc(OCCOc2ccccc2Cl)c(C(=O)c2cc(C#N)c(=O)n(C3CC3)c2)c1 13137985 PMVPBLDFVQJYKY-UHFFFAOYSA-N 448.906 4.706 30 40 IJEB CC(=O)Nc1ccc([C@@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1 13571356 ILCDCZXGTJBDDB-SBUREZEXSA-N 429.476 4.605 30 40 IJEB Cc1c2c(cc3c1O/C(=C\c1ccc4c(c1)OCO4)C3=O)CN(Cc1ccc(F)cc1)CO2 28541909 HENVSVWAWGERTE-AQHIEDMUSA-N 445.446 4.831 30 40 IJEB CC[C@@H]1S/C(=N\N=C\c2ccc(Br)cc2)N(Cc2ccc(OC)cc2)C1=O 33568579 KPZOAJUWXMGKFU-JCAVJTNVSA-N 446.370 4.702 30 40 IJEB Cc1nc2sc3c(c2c(=O)n1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)CCCC3 408719122 GGKRIGBJJUQUOM-FSJBWODESA-N 434.477 4.696 30 40 IJEB Cc1ccc(NC(=O)C(=O)NCc2ccc(/C=N/c3cc(Cl)cc(Cl)c3)o2)cc1 408875546 JRXYKFBOWFYUTA-BHGWPJFGSA-N 430.291 4.900 30 40 IJEB CC(C)Oc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1 409282087 OSUMYDMCYRVWPH-UHFFFAOYSA-N 428.330 4.952 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1 409403256 HHYJFDVMDIHQTN-LATRNWQMSA-N 441.314 4.713 30 40 IJEB Cc1ccccc1[C@H]1CC(=O)C2=C(C1)NC(=O)[C@H](CC(=O)Nc1cccc(Cl)c1C)C2 1740818267 RNHRJZQSAOXIPE-SJORKVTESA-N 436.939 4.822 30 40 IJEB CCOC(=O)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1 9360343 OHQUJYRJKMUZLW-OAQYLSRUSA-N 427.500 4.801 30 40 IJEB C=CCN(c1ccccc1OC)S(=O)(=O)c1cccc(C(=O)Oc2ccc(C)cc2)c1 12690810 FOZHUAGFKBDRPV-UHFFFAOYSA-N 437.517 4.604 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1cccc(C)c1 13805431 GPCVBKXDJKKSSP-UHFFFAOYSA-N 428.945 4.832 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccc(OC(=O)c3cccs3)c(OCC)c2)SC1=S 15944981 HLLVGJHZZZKKBU-ATVHPVEESA-N 431.560 4.753 30 40 IJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(C)o1 20149842 RGDTYEPHROARSS-JOCHJYFZSA-N 436.508 4.644 30 40 IJEB COC(=O)c1ccc(/N=C2/S/C(=C/c3ccc(OC)c4ccccc34)C(=O)N2C)cc1 100297399 IEWIMEOAORCFME-JEBQXDLDSA-N 432.501 4.869 30 40 IJEB C=CCn1c(SCc2nc(-c3ccc(OC)cc3OC)no2)nnc1C1CCCCC1 8855640 DUVPDZOMZAJKRE-UHFFFAOYSA-N 441.557 4.871 30 40 IJEB O=C(O/N=C1/C(=O)N(C(=O)c2ccc(Cl)cc2)c2ccccc21)c1ccc(Cl)cc1 9303717 KWPTXSVZPDKZJL-NCELDCMTSA-N 439.254 4.742 30 40 IJEB CC(C)CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 9608774 AMGKJGPRURVTHB-QGZVFWFLSA-N 427.545 4.858 30 40 IJEB O=C1/C(=C/Nc2cc(F)ccc2F)S(=O)(=O)N(Cc2ccccc2)c2ccsc21 20575638 UKFLSQGLFSJWAT-WQRHYEAKSA-N 432.473 4.513 30 40 IJEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1=C(c1ccccc1)c1ccccc1 101360591 OFRQBAXULZRXOQ-XQVMISGQSA-N 428.491 4.982 30 40 IJEB C=CCOc1c(Cl)cc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O 409047505 OBVZONNKXKATEZ-LICLKQGHSA-N 445.302 4.841 30 40 IJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(Cl)cc2)C1=O 409055248 YALBYGKNJOFBOU-ATVHPVEESA-N 427.909 4.510 30 40 IJEB N#Cc1c(NC(=O)CSc2nc(-c3ccccc3Cl)n[nH]2)sc2c1CCCC2 873797 LHOXIPWDFACPKN-UHFFFAOYSA-N 429.958 4.668 30 40 IJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccccc1C(F)(F)F 2338708 XJNMSCGCJRKHHL-UHFFFAOYSA-N 438.500 4.866 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)Nc2nc(C)c(C)s2)nnc1-c1ccc(Cl)cc1 9289880 LDEJYKLGUSNMHN-CYBMUJFWSA-N 433.990 4.977 30 40 IJEB COc1ccccc1-c1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)[C@H]3c1ccco1 13575261 XJEWCQIKYHTNSE-HXUWFJFHSA-N 442.475 4.560 30 40 IJEB N#Cc1c(NC(=O)CN(Cc2cccs2)C[C@@H]2CCCO2)sc2c1CCCCC2 17307880 SSOPCXGUZREPOT-INIZCTEOSA-N 429.611 4.570 30 40 IJEB COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]nc(O)c32)ccc1OCc1ccccc1 18195614 SCHNXDWGPIMMEB-OAQYLSRUSA-N 445.519 4.904 30 40 IJEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@@H](C)C(=O)OC 59409811 DCXYEWBJSCNEGI-JJJKGTCPSA-N 445.600 4.815 30 40 IJEB biogenic C=CCNC(=O)C1(Cc2cccc(-c3cccnc3)c2)CCN(Cc2cccc(C)n2)CC1 72345270 LMTFPTURDHOLRY-UHFFFAOYSA-N 440.591 4.579 30 40 IJEB C=CCN(c1ccc(OCc2ccccc2)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225084058 ITCJDAYPCPUZEG-UHFFFAOYSA-N 438.505 4.864 30 40 IJEB C=CCOc1ccc(C=Nn2c(CCC)nc3ccc(Br)cc3c2=O)cc1 409316799 QYKOHUQTGAQEOU-UHFFFAOYSA-N 426.314 4.559 30 40 IJEB CCOc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 1531254820 JHJRCWUUNGSUTQ-WQEJZQBCSA-N 428.330 4.953 30 40 IJEB O=C1/C(=C/c2cccc(Cl)c2)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21 9485859 GEHSJSAEJITCGL-JAIQZWGSSA-N 430.840 4.863 30 40 IJEB N#CCCN(C(=O)CSc1nnc(-c2cccs2)n1C1CC1)c1ccccc1F 9637409 XGDJROVCEKELGW-UHFFFAOYSA-N 427.530 4.520 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1-c1ccc(OC)c(OC)c1 14083702 QPKALOYQSHORGI-UHFFFAOYSA-N 444.944 4.533 30 40 IJEB N#Cc1ccc(CN2CCN(C(=O)c3ccccc3SCc3ccsc3)CC2)cc1 22087395 HTKFNZDWSZKTIP-UHFFFAOYSA-N 433.602 4.870 30 40 IJEB C=CCn1c(S)nnc1-c1sc(NC(=O)CCCc2c[nH]c3ccccc23)nc1C 30672597 BFFXRZOAMNIPJR-UHFFFAOYSA-N 438.582 4.627 30 40 IJEB C=CCn1c(COc2ccccc2F)nnc1SCc1noc(-c2cccs2)n1 31631948 WQELKCHPTLZBMG-UHFFFAOYSA-N 429.502 4.586 30 40 IJEB Cc1ccc(Sc2ccc(/C=N/n3c(C)nc4ccccc4c3=O)cc2[N+](=O)[O-])cc1 32124677 OTWIMIVPHHMDBK-ZVHZXABRSA-N 430.489 4.955 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2cccc(Cl)c2)cc1 102714339 QVAWUGQAMPNHQP-NHFXJNLRSA-N 438.867 4.661 30 40 IJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccccc1C#N 408750642 PTVCUWGOMUPOEO-GATIEOLUSA-N 437.843 4.548 30 40 IJEB CN1C(=O)S/C(=C\c2cc(Br)ccc2OCc2ccccc2C#N)C1=O 408811927 NBAAKAIAINHZPZ-MFOYZWKCSA-N 429.295 4.566 30 40 IJEB COc1ccc(C(=O)Oc2ccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1 409050271 TWIXZOBSEHQPLE-NSKAYECMSA-N 438.299 4.628 30 40 IJEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1ccc(Cl)cc1 409067726 QYQYBRSVBPKVCN-UHFFFAOYSA-N 444.911 4.776 30 40 IJEB Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cccc(F)c2)o1 409288894 CRDSLFJGIQHUBY-UHFFFAOYSA-N 426.245 4.749 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N2CCCC2)cc1C 409296325 QOLWKQIYXIEYLR-UHFFFAOYSA-N 439.357 4.512 30 40 IJEB C=CCn1c(CSCc2ccc(Cl)cc2)nnc1SCC(=O)NC1CCCC1 409365365 ZUWOGZYDFHPNDH-UHFFFAOYSA-N 437.034 4.702 30 40 IJEB C=CCOc1ccc(/C=C2\N=C(c3cccc(Br)c3)OC2=O)c(OCC=C)c1 2081064 GGZTVOZCPFGKDD-UYRXBGFRSA-N 440.293 4.923 30 40 IJEB CC[C@H](OC(=O)c1cc(C)nc2ccccc12)C(=O)Nc1sc2c(c1C#N)CCCC2 2751072 HGPRNFBNAPJCJY-FQEVSTJZSA-N 433.533 4.929 30 40 IJEB CC/N=C1\S/C(=C\c2cn(CC(=O)Nc3cccc(C)c3)c3ccccc23)C(=O)N1CC 3672819 VVMQZPKUIXJZLP-WBYAUDGUSA-N 446.576 4.901 30 40 IJEB COc1cc(/C=N/OCC(=O)N[C@H]2CCCC[C@@H]2C)ccc1OCc1ccc(Cl)cc1 8691165 LSDGMVNKTSYDPM-VXYNXWTBSA-N 444.959 4.973 30 40 IJEB Cc1cccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccccc4C#N)o3)C2=O)c1 9234060 YGOKKWDZAPQKSM-CIAFOILYSA-N 443.484 4.802 30 40 IJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(F)cc3)ccc2O1 9312722 LXYHSQQAJRBHEA-GYCJOSAFSA-N 443.474 4.928 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2Cl)nnc1[C@H](C)Oc1ccccc1 13850498 XXQMMAGTJUMJRM-HNNXBMFYSA-N 428.945 4.988 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N[C@@H](C)c2ccc(F)cc2)nnc1-c1ccccc1OC 14085133 SXHIJNJZQMIQTG-JKSUJKDBSA-N 440.544 4.637 30 40 IJEB COc1cc(/C=N\Nc2nc(-c3ccc(Br)cc3)cs2)cc([N+](=O)[O-])c1O 31854477 KWJUTHNEPBXYCS-UWVJOHFNSA-N 449.286 4.641 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(F)cc2)cc1 102882073 GURUIONECLTQPU-LFVOPCPISA-N 438.480 4.534 30 40 IJEB CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=N/Nc1ccc(Br)cc1 103429425 JILAUKOCHCJTNO-HZHRSRAPSA-N 425.208 4.659 30 40 IJEB Cc1nnc(S)n1/N=C/c1c(C)n(Cc2ccc(Br)cc2)c2ccccc12 408860156 SPZZTZDIEWIFLS-SSDVNMTOSA-N 440.370 4.831 30 40 IJEB CCOc1ccc(/C=N/c2cc(C(=O)O)ccc2Cl)cc1I 408904985 RMZDUSWRDJVWMC-DJKKODMXSA-N 429.641 4.792 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2C)nc2sc3c(c2c1=O)CCCC3 2427872 LBQGWMXNRQHILS-UHFFFAOYSA-N 439.606 4.870 30 40 IJEB C[C@@H]1CCc2c(sc(NC(=O)CSc3nnc(C4CC4)n3-c3ccccc3)c2C#N)C1 2622710 RGBAHDSTEOVUJO-CQSZACIVSA-N 449.605 4.933 30 40 IJEB C=CCN(c1ccccc1Cl)S(=O)(=O)c1cccc(C(=O)Nc2ccccc2O)c1 12849331 VMZNZKHCGQFRNB-UHFFFAOYSA-N 442.924 4.679 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2cccnc2)C1 19015813 IJJUPSRWLZZHRO-MUUNZHRXSA-N 439.559 4.516 30 40 IJEB N#Cc1cc(C(=O)Nc2ccccc2)c(N)nc1SCc1cc(-c2cccs2)on1 24002175 YDEJTDRSQVCNCN-UHFFFAOYSA-N 433.518 4.797 30 40 IJEB COc1cc(/C=N\Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(Br)c1O 31776219 VAONCAWUTBWLAN-UWVJOHFNSA-N 449.286 4.641 30 40 IJEB 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(OCc2cccc3ccccc23)cc1 100231565 UFGCTMJRHAWPPK-RCJYXMAUSA-N 448.522 4.806 30 40 IJEB Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc23)c1 2394123 FUEGNPDAOUAKFX-CCVNUDIWSA-N 438.466 4.749 30 40 IJEB COc1cc(Br)c(Br)c(/C=N/c2ccc(C(=O)O)cc2C)c1O 3206095 TYEPINCBJIXAQA-FBCYGCLPSA-N 443.091 4.683 30 40 IJEB N#Cc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2c(-c4ccc5ccccc5c4)ccc(=O)n2C3)cc1 5415074 ZEWZFWPMPRWGSE-NBGIEHNGSA-N 445.522 4.800 30 40 IJEB biogenic,in-vitro Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccc(Br)cc2)no1 8384100 GXWSTRPEHJODJT-MRXNPFEDSA-N 445.294 4.590 30 40 IJEB Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccccc3)c(-c3ccccc3)n2)n1 9996236 ZYLSEYXMSIYWAV-SFHVURJKSA-N 443.557 4.939 30 40 IJEB C=C(Br)Cn1c([C@@H]2CC(=O)N(Cc3ccc(F)cc3)C2)nc2ccccc21 12062178 HCPOICGGWJZHFX-MRXNPFEDSA-N 428.305 4.600 30 40 IJEB CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\CCc1ccccc1 13286473 XFXMNZFKJKCVGM-BEIQUOEZSA-N 425.579 4.600 30 40 IJEB C=CCN1C(=O)COc2ccc(-c3csc(NC(=O)c4cccc(Cl)c4)n3)cc21 19820185 COPVMJZENBZKPE-UHFFFAOYSA-N 425.897 4.627 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(C(C)=O)cc2)cc1 100342967 JDMVZAGZZJSUHH-ZHHPLPSFSA-N 427.456 4.524 30 40 IJEB C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3cccc(C)c3)c2)c1 224141044 SJHUHVIJHQOJBJ-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB CCOc1cc(Br)cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c1O 408965361 KQGXDOUZHACWBO-CXUHLZMHSA-N 433.327 4.753 30 40 IJEB C=CCn1c(COc2ccc(F)cc2)nnc1SCc1cc(=O)oc2cc(C)ccc12 2645370 TYTONZKZGNIKCQ-UHFFFAOYSA-N 437.496 4.889 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2F)nnc1-c1ccc(Cl)cc1 2661717 GOLFAXKYFFEBNA-UHFFFAOYSA-N 447.879 4.563 30 40 IJEB Cc1ccccc1C(=O)N[C@H](Nc1sc2c(c1C#N)CCC2)C(Cl)(Cl)Cl 2688133 CEHUOXHGYGZDQO-QGZVFWFLSA-N 428.772 4.955 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(F)c(F)c2)nc2sc3c(c2c1=O)CCCC3 9424424 QBJVQCUVLGFOHO-UHFFFAOYSA-N 447.532 4.532 30 40 IJEB C=CCN1C[C@@H](c2nc3ccccc3n2CCOc2ccc(/C=C\C)cc2OC)CC1=O 13494655 QOSYHYFLASJACX-CWWFIGIMSA-N 431.536 4.659 30 40 IJEB CCc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(F)cc2)S1(=O)=O 20575826 YTEYLGKMSLAACG-MOSHPQCFSA-N 442.537 4.936 30 40 IJEB O=C(C[n+]1c(CNc2ccc(Cl)cc2)nn2c1CCCCC2)c1ccc(Cl)cc1 28526987 QEKIMUVDTVCPDC-UHFFFAOYSA-N 430.359 4.699 30 40 IJEB Cc1c(Cl)cccc1/N=C1\SCCN1C(=O)C1CCN(C(=O)c2cccs2)CC1 39978208 CZJMEODUBBVHSE-LNVKXUELSA-N 448.013 4.825 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2cccc(Cl)c2)c(OC)c1 100455278 QVBCIMMCPPVYJW-MOBKVPTQSA-N 449.890 4.984 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccc(Cl)cc2)cc1 102799691 UWHFKUQQWALXBX-SELCWUDQSA-N 440.908 4.822 30 40 IJEB O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@@H](c2ccccc2F)/C1=C(O)/C=C/c1ccccc1 102878332 ZHRNKKDBIKBEBO-SJNBJEQYSA-N 443.430 4.706 30 40 IJEB O=C(CSc1ccc(/N=C/c2cccnc2Cl)cc1)Nc1ccc2c(c1)OCO2 215721768 LRSSOWFDSAKNSQ-BHGWPJFGSA-N 425.897 4.945 30 40 IJEB C#CCOC(=O)c1cc(Br)c2[nH]c(-c3ccccc3Br)nc2c1 226344230 XGZZNOBNONUGNI-UHFFFAOYSA-N 434.087 4.545 30 40 IJEB C=CCOc1c(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409274826 GDGGLOPIZHUIBO-UHFFFAOYSA-N 432.480 4.799 30 40 IJEB CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 726482 JJHQCTFMIXBSSG-QFIPXVFZSA-N 427.541 4.650 30 40 IJEB C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(CC)CC)cc1 2400596 VCPIGDWDLWEIPZ-DEOSSOPVSA-N 446.547 4.635 30 40 IJEB C=CCOc1ccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)ccn2)cc1 8845993 LUZSHCXPRRXKKE-QHCPKHFHSA-N 442.446 4.950 30 40 IJEB COc1ccc(-n2c(N)c(C#N)s/c2=N/C(=N\c2ccccc2)c2ccc(C)cc2)cc1 11990777 VJBHNAZEAUXTGL-JEUVFDQPSA-N 439.544 4.989 30 40 IJEB Cc1cc(C(=O)CSc2nc(O)c(C#N)c(-c3ccccc3)n2)c(C)n1CC(F)(F)F 24754809 HWDSUNYEKFOAOQ-UHFFFAOYSA-N 446.454 4.677 30 40 IJEB Cc1cc(C)nc(Sc2ccc(NC(=O)CCc3c(C)nn(CCC#N)c3C)cc2)n1 32908847 XCAWRKUFJHMPKH-UHFFFAOYSA-N 434.569 4.543 30 40 IJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102536489 BVHHMHSSOLMHJK-ONDFOOFZSA-N 439.511 4.940 30 40 IJEB CCc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccc(C)o3)sc2c1 102704593 NNYABUVHNOYMJJ-WOOAAIBNSA-N 434.473 4.979 30 40 IJEB C=CCN(c1ccc(C(=O)OCC)c(Cl)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 224969249 BGLNLJHGRIUUQX-UHFFFAOYSA-N 444.336 4.560 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2)nc2scc(-c3ccc(C)o3)c2c1=O 719627 FTKNQBILYYCCDE-UHFFFAOYSA-N 437.546 4.943 30 40 IJEB C=CCOc1ccc([C@H]2Nc3ccccc3S(=O)(=O)N2Cc2ccccc2)cc1OC 2502560 CRHXPBPOHXHUPX-DEOSSOPVSA-N 436.533 4.575 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 8996614 SPZKYQHXVIQTHY-JOCHJYFZSA-N 432.476 4.862 30 40 IJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4)ccc3C2=O)c(OC)c1OC 12862887 USIGISXHQAKLNI-BKUYFWCQSA-N 432.428 4.548 30 40 IJEB biogenic Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)S1 15016110 LJGZDRTVFZHIGJ-PFONDFGASA-N 448.729 4.625 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)c1 20461465 IUUKILDTUCIWMJ-UHFFFAOYSA-N 442.924 4.958 30 40 IJEB COc1ccc2nc(NCCCNC(=S)Nc3ccc(Cl)cc3)c(C#N)cc2c1 35312346 SEYRKUUJMRLSRT-UHFFFAOYSA-N 425.945 4.557 30 40 IJEB C[C@H](Oc1ccc(/C=C2\S/C(=N/c3ccc(Cl)c(Cl)c3)NC2=O)cc1)C(=O)O 59303202 VBXAYTXBHNGJLZ-SYEOYNTFSA-N 437.304 4.737 30 40 IJEB COC(=O)C1=C(C)N(c2cc(C)cc(C)c2)/C(=C/c2ccc(Br)cc2)C1=O 59516268 YNQFMYCYUBQWLV-XDHOZWIPSA-N 426.310 4.943 30 40 IJEB C=CCN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 224780667 NCWWHQBZDLKCFV-UHFFFAOYSA-N 434.823 4.957 30 40 IJEB C=CCc1cc(/C=C2/NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC)c1OCC 409169768 ZMDHEFJGQMGDSE-CPNJWEJPSA-N 426.900 4.963 30 40 IJEB CCOc1c(Br)cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC 409209448 FMRJSZFENQJGFC-JSDDMWTDSA-N 441.391 4.946 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCC3 784804 AWLFGHPZTBERGX-UHFFFAOYSA-N 431.970 4.517 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)Nc2nc(-c3ccccc3)cs2)nc2ccccc2c1=O 2645226 RDKUZFFKQWRGAH-HNNXBMFYSA-N 448.573 4.825 30 40 IJEB COc1cc(/C=N/OCC(=O)NC23CC4CC(CC(C4)C2)C3)ccc1OCc1ccccc1 8684997 YPYJJLNOAGFIAU-LQKURTRISA-N 448.563 4.710 30 40 IJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(O)cc2)sc1C 8816859 XZAXQYORCSJXNM-GOSISDBHSA-N 440.908 4.902 30 40 IJEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@H]1c1c(F)cccc1Cl 9517172 URQYDJBJESXYHJ-OYHNWAKOSA-N 432.875 4.816 30 40 IJEB Cc1sc2nc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n(C3CCCC3)c(=O)c2c1C 12785349 UJDORIDKXXBTAD-QRQCRPRQSA-N 446.642 4.725 30 40 IJEB COc1cccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c1OC 18096101 LECWLHFOFQHXDD-QHCPKHFHSA-N 432.520 4.619 30 40 IJEB Cc1cc(/C=N/c2cc(C(=O)O)ccc2Cl)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 59302566 LUCIGEKMAFQMSW-YSURURNPSA-N 440.839 4.593 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)c(C)c2)cc1 224199722 XEVWKTGAYSKSRQ-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB CCOc1ccc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)cc1OC 408897362 MUVVLNHDRBYESO-UHFFFAOYSA-N 439.552 4.544 30 40 IJEB CCCN1C(=O)/C(=C/c2cc3c(cc2OC)OCO3)S/C1=N/c1ccc(OCC)cc1 409051063 HWOZQCVMYKGADE-RFJWLSMPSA-N 440.521 4.837 30 40 IJEB COc1cc(Br)c(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc1OC 409211449 JHCCHYONIYCNLO-UHFFFAOYSA-N 446.341 4.510 30 40 IJEB C#CCOc1ccc(/C=C2\SC(=S)N(c3cccc(SC)c3)C2=O)cc1OC 409349880 WJFRLTBFHPPILH-UNOMPAQXSA-N 427.572 4.835 30 40 IJEB CN([C@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc(C#N)cc1 1663998316 QIECWTRUQABQBZ-OAQYLSRUSA-N 441.350 4.731 30 40 IJEB Cc1cccc(NC(=O)/C(=N/Nc2ccc(Cl)cc2)C(=O)c2ccc([N+](=O)[O-])cc2)c1 2680195 YCBMKZXBTXUTHI-LHLOQNFPSA-N 436.855 4.846 30 40 IJEB C=CCn1c(SCC(=O)N[C@H]2CCCc3ccccc32)nc2cc(Cl)ccc2c1=O 8707378 LOVPFGHLCHFYGA-IBGZPJMESA-N 439.968 4.522 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC 9232856 HMLKWWXTRCVFIZ-RGVLZGJSSA-N 441.530 4.785 30 40 IJEB COc1cc(OC)c([C@@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1OC 13567781 IBTBWFZKKHDPBW-SFHVURJKSA-N 435.520 4.876 30 40 IJEB C=CCc1cc(OC)c(O[C@@H](C)[C@@H](OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1 31156156 SITDJJDXDVFCAP-NPMXOYFQSA-N 430.497 4.521 30 40 IJEB biogenic,in-vitro Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 102873805 GLJLHVDEHIQVLJ-WOOAAIBNSA-N 449.488 4.603 30 40 IJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2cccc(Cl)c2)C1=O 408529528 IHUGZDXDPNGAKL-WQRHYEAKSA-N 428.897 4.580 30 40 IJEB CCOc1ccccc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409335484 OIBDKISSJBVCQT-AWEZNQCLSA-N 428.330 4.953 30 40 IJEB N#C[C@@H](c1ccc(F)cc1)N1CCN(C(=O)C2(Cc3cccc(F)c3)CCCCC2)CC1 1539379511 QKTUMQVXAUSHTQ-DEOSSOPVSA-N 437.534 4.867 30 40 IJEB C[C@H]1CCc2c(sc(NC(=O)CSc3nnc(C4CC4)n3-c3ccccc3)c2C#N)C1 2622709 RGBAHDSTEOVUJO-AWEZNQCLSA-N 449.605 4.933 30 40 IJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 6137171 PHUGLRYYYDDICQ-HSZRJFAPSA-N 432.520 4.644 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)c2ccc(Br)cc2)nnc1-c1ccncc1 9253193 YVJLPEQRBRSTOQ-CYBMUJFWSA-N 429.343 4.652 30 40 IJEB CCn1cc(/C=C2/Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)c2cc(OC)ccc21 9423950 XBBIHEASZAOLOL-AUEPDCJTSA-N 435.476 4.616 30 40 IJEB CCCCN1C(=O)C[C@@H](C(=O)NCC)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 9763279 MYFZSCAOIFSJNI-BJJKHMRRSA-N 435.899 4.617 30 40 IJEB COC(=O)/C=C1/S/C(=N\c2ccc(F)cc2)N(CC23CC4CC(CC(C4)C2)C3)C1=O 9846291 LSJAROGZFWCOLX-KROFJURBSA-N 428.529 4.662 30 40 IJEB C[C@H]1CN(Cc2csc(/N=C(\O)COc3ccc(Cl)cc3Cl)n2)C[C@H](C)O1 14121426 PMPJYKUYFWDNJA-RYUDHWBXSA-N 430.357 4.726 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)c(C)c2)[C@@H]1c1ccccc1 17044543 JCEXAUPUQFHVJN-QHCPKHFHSA-N 437.536 4.645 30 40 IJEB COc1ccc(-n2cccc2/C=C2\S/C(=N\c3cccc(C(=O)O)c3C)N(C)C2=O)cc1 408938995 SUOOALGCRNJRLK-TUIQHYKLSA-N 447.516 4.726 30 40 IJEB C#CCOc1ccc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1Br 408962737 UFNVHJKKQWEBMM-LDADJPATSA-N 427.323 4.661 30 40 IJEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccc(O)cc3)sc2c1 796075 XSOITCGGBBOBMT-HXUWFJFHSA-N 446.484 4.995 30 40 IJEB COc1cccc(/C=N/NC(=S)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O 1048204 GUZBALBZLCGTEM-KTZMUZOWSA-N 437.365 4.759 30 40 IJEB COc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(C)cc3Br)nc2c1 1354750 JRYAJQPNNHNHBS-UHFFFAOYSA-N 442.338 4.917 30 40 IJEB COc1ccc(OC)c(NC(=O)CCCC(=O)[C@@H](C#N)c2c(Cl)cccc2Cl)c1 8655375 NUJRWHRYJITYOR-CQSZACIVSA-N 435.307 4.996 30 40 IJEB N#Cc1ccc(C(=O)NC(=S)Nc2ccc3oc(-c4ccc(F)cc4)nc3c2)c(F)c1 9190391 PNGLKOUFFCGKKV-UHFFFAOYSA-N 434.427 4.771 30 40 IJEB N#Cc1c(NC(=O)CCCS(=O)(=O)c2ccc(Cl)cc2)sc2c1CCCCC2 10219077 PASHBVWBPLSGEO-UHFFFAOYSA-N 436.986 4.735 30 40 IJEB COc1ccc(-c2nnc(S/C(=N/Nc3cccc(Cl)c3C)C(C)=O)n2C)cc1 13810218 QOUZVWOTFFEKRW-LYBHJNIJSA-N 429.933 4.559 30 40 IJEB COc1ccc(-c2nc3n(n2)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N3)cc1OC 16960103 CUMYZJMBWLEPGE-OAQYLSRUSA-N 436.899 4.638 30 40 IJEB C=CCN1c2ccc(C(=O)Nc3cc(C)ccc3OC)cc2-c2ccccc2S1(=O)=O 33271918 ZIUTWYNKQNCLFA-UHFFFAOYSA-N 434.517 4.618 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(OC)c5)[C@H](C)C4)[C@H]3C[C@H]12 72324081 QJALQDMFCVLXKM-FJKKEWJSSA-N 438.612 4.520 30 40 IJEB biogenic C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nc2ccccc2c1=O 89577954 MKGVISXLFYAIKR-UHFFFAOYSA-N 433.533 4.617 30 40 IJEB C=CCc1cc(CN2[C@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)cc(OC)c1OCCC 248330278 FJDKJRRQRLZEGL-UNMCSNQZSA-N 432.568 4.825 30 40 IJEB C=CCn1c(C)c(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 408811188 KOQQSIYBTLRFEG-CPNJWEJPSA-N 449.963 4.929 30 40 IJEB COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(-c3ccccc3C(=O)O)o2)S1 408874371 BRYNTFOBCSNVNZ-NDENLUEZSA-N 434.473 4.853 30 40 IJEB CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)S1 409091809 RYFHTVUKIVJYOO-ATVHPVEESA-N 445.924 4.948 30 40 IJEB O=C(Nc1ccccc1)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccccc2)S1 9299667 GEXKOSWMYQTGGF-MCMRFMRISA-N 429.545 4.890 30 40 IJEB C[C@@H](Sc1nc2cc(Cl)cnc2[nH]1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9731582 ZVHHQSDQYUXYRF-SNVBAGLBSA-N 431.974 4.933 30 40 IJEB CSc1nc2n(n1)[C@H](c1ccc(OCc3ccccc3)cc1)C1=C(C[C@@H](C)CC1=O)N2 22608336 NJMRBVJRJOOYBI-IVZQSRNASA-N 432.549 4.847 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Br)c(C)c2)nnc1-c1ccco1 29547400 ZJVWFGSFUSXUKE-UHFFFAOYSA-N 433.331 4.526 30 40 IJEB C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1 101231736 ZVARSPNDYNXPAK-GROYHEBESA-N 432.701 4.710 30 40 IJEB C=CCN(Cc1ccc(C(=O)N2CCCCCC2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224481801 PJYZMYKPCWHQJA-UHFFFAOYSA-N 447.000 4.733 30 40 IJEB Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)c1 408548214 QOIRIYMAJOELKE-UHFFFAOYSA-N 433.533 4.731 30 40 IJEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccc(CC)cc3)c2)SC1=S 408572420 GYILIXVOAGSMNR-ZHZULCJRSA-N 438.574 4.654 30 40 IJEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c(C)n1-c1cccc2ccccc12 408590492 PDBFNDBLLOTXOW-GJTYHJJCSA-N 435.527 4.634 30 40 IJEB CC1=NOC(=O)/C1=C\c1cc(Cl)c(OS(=O)(=O)c2ccc(Cl)cc2)c(Cl)c1 409093374 ZHHSGKKBZQUFCS-MLPAPPSSSA-N 446.695 4.731 30 40 IJEB C#CCn1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21 409301526 BGXFZPZQKHORIG-UHFFFAOYSA-N 447.336 4.753 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(C)cs2)c1 3561934 SVRPRMSOXWTIDU-UHFFFAOYSA-N 447.969 4.739 30 40 IJEB CCOC(=O)c1ccc(/N=C2\S/C(=C/c3ccc(O)c(OCC)c3)C(=O)N2CC)cc1 8438104 NWKVQUNSCOJKJS-ZSICUCBDSA-N 440.521 4.592 30 40 IJEB C=CCN1C[C@H](c2nc3ccccc3n2CCOc2ccc(/C=C\C)cc2OC)CC1=O 13494657 QOSYHYFLASJACX-HOKKKISVSA-N 431.536 4.659 30 40 IJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)c1 16736529 XDQJVLLVGGDCBV-QFIPXVFZSA-N 432.476 4.550 30 40 IJEB CN1CCC[C@@H](COC(=O)Cc2ccc(OCC#N)cc2)[C@@H]1c1ccc(C(F)(F)F)cc1 83877864 FRWBENNIVCMOIL-CVDCTZTESA-N 446.469 4.777 30 40 IJEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102401946 IVRSOXGCZOXFSY-JBCNATCCSA-N 435.549 4.580 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2cccc(Cl)c2)no1 102505564 GVQABCUZZFYYQO-GHNGSUTGSA-N 429.259 4.916 30 40 IJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102536478 BVHHMHSSOLMHJK-CRJQIMHWSA-N 439.511 4.940 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCC(=O)O)[C@H]2c2ccc(Cl)cc2Cl)cc1 102930888 AJFFRGMDCJEIRI-WOOAAIBNSA-N 448.302 4.588 30 40 IJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\C=C\c2ccccc2)C1=O 409051312 KPKOIBDMUVXONU-AGJFMPELSA-N 439.920 4.758 30 40 IJEB C=CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(Cl)c2)C1=O 409068911 UNGBDPFRWLNIJO-WOJGMQOQSA-N 446.887 4.719 30 40 IJEB CCOc1ccc(/N=C2/S[C@H](Cc3ccc(OCC)c(OC)c3)C(=O)N2CC)cc1 409139276 BXDAPJMVJLDWRU-VANSDEMISA-N 428.554 4.687 30 40 IJEB C=CCn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1ccccc1O 409412078 QVVDTFHEQAAINM-UHFFFAOYSA-N 435.336 4.874 30 40 IJEB CC#C[C@@H](C(=O)O)c1ccc(OCc2ccc3nc(-c4c(C)cccc4C)nn3c2)cc1 675082863 SAEUAQQXEUWRQP-JOCHJYFZSA-N 425.488 4.784 30 40 IJEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2[N+](=O)[O-])C2=C(C[C@H](c3ccccc3)CC2=O)N1 822777 HIGDJVPBZLEGNF-MHECFPHRSA-N 446.503 4.908 30 40 IJEB COc1ccc(/N=C2\N=C(O)S\C2=C2\C(=O)Nc3ccc(Br)cc32)cc1 942198 BRWKFSYXXJEKLA-CCEZHUSRSA-N 430.283 4.512 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C)c(C)c3)C(C)=C2C(=O)OC)cc1OC 2089317 CCXDADPSYBWPMX-STZFKDTASA-N 433.504 4.754 30 40 IJEB CCCCCCOc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 2887897 RWCRUDSZGBMBQU-UHFFFAOYSA-N 426.538 4.863 30 40 IJEB Cc1cc(Br)c(OCc2ccc(C(=O)OCC#N)cc2)c(Br)c1 3370969 WSWUOQMILALJLG-UHFFFAOYSA-N 439.103 4.779 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1csc2c1CCCC2 9281361 BGKLYFYRVIIHKQ-UHFFFAOYSA-N 428.558 4.941 30 40 IJEB COc1cc(-c2cc(-c3ccc(Br)cc3)nc(N)c2C#N)cc(OC)c1OC 13514108 UWHDHMQETNLAPN-UHFFFAOYSA-N 440.297 4.658 30 40 IJEB O=C(C[C@H]1S/C(=N/c2cccc(C(F)(F)F)c2)NC1=O)Nc1ccc(Cl)cc1 17015753 HHKFPWKJPUAKOE-CQSZACIVSA-N 427.835 4.607 30 40 IJEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2cccc(Cl)c2Cl)o1)[C@@H]1C[C@H]31 222310494 BRYDCVOPMVJTDJ-PSVDQWBASA-N 427.287 4.640 30 40 IJEB Oc1ccc(Cl)cc1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCCCC2)n1 408975162 IOKBLBUWOZNCCJ-ZMOGYAJESA-N 441.898 4.550 30 40 IJEB Cc1ccc(NC(=O)COc2cccc(/C=N\NC(=S)Nc3ccccc3)c2)cc1C 409012338 QPSWXIWILNYGSZ-MYYYXRDXSA-N 432.549 4.641 30 40 IJEB CN1C(=S)N(C2CCCCC2)C(=O)/C1=C/c1ccccc1OCc1ccccc1C#N 409086776 WTHPRYBMARERTA-JCMHNJIXSA-N 431.561 4.870 30 40 IJEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\SC(=Nc2cc(C)cc(C)c2)NC1=O 409105615 NJWNTKDNTOSSII-XKZIYDEJSA-N 437.565 4.812 30 40 IJEB Cc1ccc(-n2nc(C(=O)O)c(/C=C/c3ccc(Cl)cc3Cl)c(C#N)c2=O)cc1C 8396575 DOBHQQMGJVDBDX-VMPITWQZSA-N 440.286 4.896 30 40 IJEB Cc1cc(Cl)ccc1NC(=O)C[C@@H]1S/C(=N/c2nc3ccccc3s2)N(C)C1=O 8816026 NDGNRQUEGVSHQE-XGTYDZQNSA-N 444.969 4.848 30 40 IJEB O=C(C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc(F)cc1)c1ccco1 9353877 URSGVUZKLFITHY-SFHVURJKSA-N 438.411 4.950 30 40 IJEB C=CCN(Cc1ccc(Cl)s1)C(=O)c1cc(S(=O)(=O)N(CC)CC)ccc1C 12982440 LNCUPTSFAPDMNQ-UHFFFAOYSA-N 441.018 4.569 30 40 IJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)ccc1OCC#N 20026883 JIUIRTUMBBGGBW-UHFFFAOYSA-N 434.536 4.571 30 40 IJEB CCOc1cc(/C=C2/C(=O)ON=C2C)cc(Br)c1OCc1ccccc1F 20033992 HQGIVXWNDFPRQU-OVCLIPMQSA-N 434.261 4.882 30 40 IJEB CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC 20503207 DGZGJXNPZDARCR-AREMUKBSSA-N 447.579 4.838 30 40 IJEB Cc1cc(N2CCN(C(=O)c3ccc4ccccc4c3)CC2)n2c(nc3ccccc32)c1C#N 25678323 YLUTZIPHDIFFHM-UHFFFAOYSA-N 445.526 4.783 30 40 IJEB Cc1nn(CCC#N)c(C)c1CCC(=O)N[C@H](Cc1cccc(F)c1)c1cccc(F)c1 58156167 SPYHVLURMNIYCI-XMMPIXPASA-N 436.506 4.725 30 40 IJEB C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3C)c2)cc1 224125071 MMUVVRXCFQHGJH-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB Cc1ccc(/N=C\c2cc(Br)c(I)o2)cc1[N+](=O)[O-] 408956089 ZYELYODTUYJGGX-UUASQNMZSA-N 435.015 4.614 30 40 IJEB COC(=O)c1ccc(/C=C2/Oc3c(ccc4c3[C@H](c3ccsc3)CC(=O)O4)C2=O)cc1 1081801749 XDPCXWDGXPEYRK-AEUYPJEVSA-N 432.453 4.592 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)c(Cl)c3)C(=O)[C@@H]12 1107994 MNKFHZVLDPUCIS-YCIYHOANSA-N 448.305 4.743 30 40 IJEB biogenic CN(C)c1cccc2c1C(=O)C=CC21Cc2ccc(N(C)C)c3c(N(C)C)ccc(c23)C1 2294383 JXRVMFNEYWQWDI-UHFFFAOYSA-N 425.576 4.827 30 40 IJEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3cccc(Br)c3)cc21 8959586 ITIREZWYRKOTSZ-UHFFFAOYSA-N 429.314 4.639 30 40 IJEB CCCCOC(=O)c1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1 9144998 LTBNMMXMSLPCNJ-UHFFFAOYSA-N 432.520 4.832 30 40 IJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 9360223 LHBYINKXIPJKGB-JOCHJYFZSA-N 444.443 4.776 30 40 IJEB C=C(C)C/N=c1\scc(-c2cc(OC)ccc2OC)n1/N=C(\C)c1ccc(C#N)cc1 12566221 MANVRYYKIXLAQL-DWMFQMKOSA-N 432.549 4.855 30 40 IJEB C=CCOc1c(Br)cc(/C=C2\S/C(=N\c3ccccc3)NC2=O)cc1OC 13124203 WNGHDOWKPHPDES-ATVHPVEESA-N 445.338 4.914 30 40 IJEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)S2)cc1 13286318 QEBMPMQGJFNVMM-XSFVSMFZSA-N 434.477 4.676 30 40 IJEB CCOC(=O)c1c(C)[nH]c(C)c1C(=O)[C@@H](C#N)C(=O)c1ccc(SC(F)(F)F)cc1 103613576 COKROBVLRGWKPU-AWEZNQCLSA-N 438.427 4.626 30 40 IJEB COc1ccc(/N=C2\NC(=O)/C(=C\c3c[nH]c4ccc(Br)cc34)S2)cc1 111506579 QWCHGTACYOUGLU-CAOOACKPSA-N 428.311 4.831 30 40 IJEB Cc1ccc(N/N=C2\C(=O)N(C3CSC3)c3ccc(C(F)(F)F)cc32)cc1Cl 223744424 SJYXBIBTVCVVBE-UQQQWYQISA-N 425.863 4.945 30 40 IJEB COCCCN1C(=O)/C(=C/c2cc(Cl)cc(OC)c2O)S/C1=N\c1ccccc1 408931512 MPQAMHJYHDLPNS-JQBWMORPSA-N 432.929 4.695 30 40 IJEB C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OCC)c1OCc1ccccc1Cl 409074254 SQQBFLDLOBOFKB-UHFFFAOYSA-N 444.911 4.776 30 40 IJEB CCN(CC)c1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)cc1 409079355 JKZJAOLWVXPKRS-ZFCSJGALSA-N 449.554 4.759 30 40 IJEB CCCCNC(=O)CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1 3663996 XDCWGMKHZANWOD-SSDVNMTOSA-N 444.538 4.669 30 40 IJEB Cn1c(=O)n(C)c2cc(/C=C3\S/C(=N\c4ccccc4)N(c4ccccc4)C3=O)ccc21 8454037 DWWDWRVOZOZSOH-BIFPGVLTSA-N 440.528 4.686 30 40 IJEB CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC 8722201 NZFWLCQSEKSREC-GDBHHJMHSA-N 446.956 4.998 30 40 IJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccc(Cl)cc1)n1nc(C(F)(F)F)nc1N2 19960052 NZXXAHVBQIXZPA-APPDUMDISA-N 434.805 4.959 30 40 IJEB COc1c2c(cc3c1[C@H](C#CCOc1ccc4oc5ccccc5c4c1)N(C)CC3)OCO2 20113915 WWPZQSKNSFGYFB-NRFANRHFSA-N 441.483 4.935 30 40 IJEB biogenic C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC1(O)C(=O)c2ccccc2C1=O 118928841 NDGAEZMCRKSCSO-JRZBRKEGSA-N 448.559 4.671 30 40 IJEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)o1 409200141 GZMAJEORCKRBJQ-OESWBVNESA-N 429.498 4.953 30 40 IJEB Cc1cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c(C)n1-c1ccccc1 409293706 JFFHACDKNHAMGU-UHFFFAOYSA-N 435.325 4.757 30 40 IJEB C=C(C)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 2293941 MCLLBIKOZGOKPV-UHFFFAOYSA-N 438.578 4.614 30 40 IJEB Cc1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Br)cc1 2297175 JLEWIQXAOSDJLZ-AFUMVMLFSA-N 448.320 4.929 30 40 IJEB CCOc1ccc([C@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2c2cc(C)on2)cc1 9461133 GXNMVOIXPUFGQF-QFIPXVFZSA-N 444.443 4.911 30 40 IJEB C=CCN(C(=O)CCCc1cccs1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 9766605 KSQMNLVWJMYCJR-UHFFFAOYSA-N 446.619 4.817 30 40 IJEB Cc1ccc(CN2c3ccccc3C(=O)/C(=C\Nc3ccc(C)c(F)c3)S2(=O)=O)cc1 20132741 IDJUZESMBHOJCR-OEAKJJBVSA-N 436.508 4.929 30 40 IJEB N#Cc1ccc(CN2CCN(c3ncnc4scc(-c5ccc(F)cc5)c34)CC2)cc1 23983039 BFZUPUBLFGRZNT-UHFFFAOYSA-N 429.524 4.691 30 40 IJEB N#Cc1ccccc1OCc1ccc(C(=O)N2CC(OCc3cccc4ccccc34)C2)o1 72306734 BAGWVXQPTDRZEY-UHFFFAOYSA-N 438.483 4.925 30 40 IJEB CC(=O)Nc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)cc1 101502785 YPGUQHRFLCYIHA-MOBKVPTQSA-N 446.890 4.925 30 40 IJEB COc1ccccc1OCc1nc(SCc2cccc3ccccc23)nc(N)c1C#N 223691912 UQEBWSRUWBJFEA-UHFFFAOYSA-N 428.517 4.964 30 40 IJEB O=C1[C@H]2[C@@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)[C@@H]1C[C@H]31 226662421 HNTJFVNJZYXPAF-XBOJGQCSSA-N 427.287 4.640 30 40 IJEB CCOc1ccc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702433 CODQPXWIUFVYDE-XAJMEMKASA-N 449.547 4.878 30 40 IJEB CCCN1C(=O)/C(=C/c2ccc(O[C@H](C)C(=O)O)c(OC)c2)SC1=Nc1ccccc1 409013712 NPRZYNZFONMKAX-PIEXSKKPSA-N 440.521 4.561 30 40 IJEB CC(C)c1csc(CCN2CC(=O)C(c3nc(-c4ccc(Cl)cc4)cs3)=C2N)n1 604418851 MVLZJQWXCGHEBL-UHFFFAOYSA-N 445.013 4.798 30 40 IJEB O=c1oc2ccc(Br)cc2cc1-c1cnc(N/N=C/c2ccccc2O)s1 8959042 ZUXKGYFNLGJDIX-LSFURLLWSA-N 442.294 4.831 30 40 IJEB Cc1c(/N=C/c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)c(=O)n(-c2ccccc2)n1C 16249102 QKEDVWBZXBQINQ-DHRITJCHSA-N 435.867 4.847 30 40 IJEB CC(C)c1nn2c(/C=N/NC(=S)NCc3ccccc3)c(-c3ccccc3)nc2s1 41074153 NGSNZDLKQIISTR-ZVHZXABRSA-N 434.594 4.579 30 40 IJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1ccc(C)cc1)c1ccc([N+](=O)[O-])cc1 59566431 QOQHHFAAJUGKSU-IDHKNCDOSA-N 428.492 4.670 30 40 IJEB CC(C)[C@@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)Nc1ccccc1SCCC#N 95944787 WJWTUZHCNQFLEA-VBSWXYJSSA-N 439.625 4.988 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccco2)[C@@H]1c1cccc(Oc2ccccc2)c1 102508261 HTFOWIPLDZXGSL-MOBKVPTQSA-N 433.460 4.530 30 40 IJEB CCCOc1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)cc1 102930070 KPMMIGRMHRKJBV-MRJHHRETSA-N 434.517 4.554 30 40 IJEB C=CCn1c(CNC(=O)c2ccccc2Cl)nnc1SCc1ccc(Cl)cc1 107743157 ZNWGJAJOFTVJMF-UHFFFAOYSA-N 433.364 4.993 30 40 IJEB CCc1c(C)sc(NC(NC(=O)c2ccncc2)(C(F)(F)F)C(F)(F)F)c1C#N 721269 KDVAIVRPPPWQPB-UHFFFAOYSA-N 436.381 4.548 30 40 IJEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccc(F)cc2)cc1 9240121 XMBSGBFEVDOTNX-OAQYLSRUSA-N 432.407 4.825 30 40 IJEB N#Cc1ccc(-n2c(SCCCOc3ccc(F)cc3)nc3ccccc3c2=O)cc1 9512110 KLHUATZDHUYNLW-UHFFFAOYSA-N 431.492 4.958 30 40 IJEB O=C(O)CCn1cc(/C=C\C(=O)c2ccc(F)cc2)c(-c2cccc(Br)c2)n1 9636884 FCBNGJQQJVDSFP-TWGQIWQCSA-N 443.272 4.823 30 40 IJEB COc1cccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2OC)C3=O)c1 11869110 OSXJKTZTLZSFCE-FMCGGJTJSA-N 432.428 4.548 30 40 IJEB biogenic COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@H]3c2ccc(C(C)C)cc2)cc1OC 18198072 NOBGRLRSGGDKLE-CLOONOSVSA-N 444.535 4.834 30 40 IJEB C=CCN(c1ccc(C(=O)N[C@H](CC)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 260561523 JPVZKBHNBPVNKM-XMMPIXPASA-N 434.561 4.949 30 40 IJEB CC(C)Oc1ccc(Br)cc1/C=N/NC(F)(F)C(F)(F)C(F)(F)F 409039462 RCGPJEVWDMMQJI-GEVRCRHISA-N 425.142 4.950 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OC)c1OC 409333814 JPJCXDCVKBUZRI-ZDUSSCGKSA-N 444.329 4.572 30 40 IJEB CC1(C)SC(=S)N(/N=C/c2ccc(Cl)cc2)[C@@H]1N(O)C(=O)NC1CCCCC1 1055218 SCUOTUULRVBKKE-SVZNOHIVSA-N 441.022 4.846 30 40 IJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1ccc(C(C)C)cc1 9271269 PZXHRQKXKSZXBQ-SBXHHDGASA-N 434.580 4.964 30 40 IJEB COc1cccc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4cccc(Cl)c4)nn32)c1OC 9731738 JFSDDHIISZZOII-FQEVSTJZSA-N 436.899 4.638 30 40 IJEB O=C1CCCC2=C1[C@@H](c1ccccc1[N+](=O)[O-])n1nc(SCc3ccccc3)nc1N2 10035393 ZGDTWVDSNLGVEU-HXUWFJFHSA-N 433.493 4.501 30 40 IJEB COc1ccc2[nH]c3c(=O)n(/N=C/[C@@H]4CC=C(CCC=C(C)C)C[C@H]4C)c(=O)[nH]c3c2c1 12659560 ZTMKRAFIEVYSGH-PGJYSAGASA-N 434.540 4.733 30 40 IJEB N#CCCN(C(=O)CSc1ncnc2c1cnn2-c1ccccc1)c1cccc(Cl)c1 12775024 RLBZREZETDGFEU-UHFFFAOYSA-N 448.939 4.508 30 40 IJEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCC(=O)OC(C)(C)C)c3C)C1=O)cn2C 28182720 AJUUOGVSOGVJGS-JJFYIABZSA-N 449.503 4.832 30 40 IJEB CN1C(=O)C[C@@H](C(=O)Nc2ccccc2)S/C1=N/c1ccc(Cl)c(C(F)(F)F)c1 100262215 LVIZQIQQGJMMIR-WZTHKDHVSA-N 441.862 4.949 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1 102878872 JJEMAFPZOKLBBD-JBCNATCCSA-N 434.517 4.554 30 40 IJEB O=[N+]([O-])C(/N=N\c1ccc(Br)cc1)=N/Nc1ccc(Br)cc1 104111195 NEOHZFREYMNAPQ-WOZMVSLESA-N 427.056 4.955 30 40 IJEB O=C1NC(=Nc2cccc(I)c2)S/C1=C/c1ccccc1Cl 408749235 LWUHHAYNYQWSFC-RIYZIHGNSA-N 440.693 4.836 30 40 IJEB O=C(NCc1ccco1)c1c(/N=C\c2cc([N+](=O)[O-])ccc2O)sc2c1CCCC2 408842584 AWDOMLNXASAJQB-KSEXSDGBSA-N 425.466 4.514 30 40 IJEB CC1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)CC1 2413920 CGVOWTXUKLOWKI-HXUWFJFHSA-N 440.956 4.558 30 40 IJEB COc1cc2cc3c(N)c(C(=O)Nc4sc(C)c(C)c4C#N)sc3nc2cc1OC 8667193 LIFGQVFZCIHISM-UHFFFAOYSA-N 438.534 4.851 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2ccc(F)cc2)cc1 8837439 PKYKUYUPCSPPHN-LJQANCHMSA-N 438.480 4.691 30 40 IJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccccc1[N+](=O)[O-])c1ccc(Cl)cc1 9428656 JKJANMHHXGXWSK-IBGZPJMESA-N 438.823 4.620 30 40 IJEB Cc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)o1 9487342 CQRXYYUIMYNRJC-BXKMTCNYSA-N 443.499 4.732 30 40 IJEB CCOc1cc2c(cc1/C=C/C(=O)c1ccc(N3CCN(CC)CC3)c(F)c1)O[C@H](C)C2 12650935 FKROZMXGMYUWPP-PDFOZTTASA-N 438.543 4.586 30 40 IJEB COc1ccc(/N=C2\NC(=O)/C(=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)S2)cc1 13880841 UEQDRVGMECNKHD-CIAFOILYSA-N 448.504 4.903 30 40 IJEB Cc1ccc(NC(=O)Nc2ccc(Cl)cc2C#N)cc1S(=O)(=O)N1CCCCCC1 14360997 XXUIYJFOOYDSNQ-UHFFFAOYSA-N 446.960 4.729 30 40 IJEB CC(C)CCCNc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(F)cc1 32829757 UIBAJPLFXDIBRJ-FQEVSTJZSA-N 426.517 4.656 30 40 IJEB N#Cc1ccccc1N1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 100079203 OFRQBAXULZRXOQ-DOQQYFFYSA-N 428.491 4.982 30 40 IJEB N#Cc1c(N)nc2sc(C(=O)Nc3cccc4ncccc34)c(N)c2c1-c1cccs1 215676007 UPKAYJQRRBWEBC-UHFFFAOYSA-N 442.529 4.861 30 40 IJEB O=C1Nc2ccc(Br)cc2/C1=N/N=Cc1ccccc1OCc1ccccc1 254480096 FPAGXMFVGGGWGJ-UHFFFAOYSA-N 434.293 4.803 30 40 IJEB C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OC 408853424 SCGLVPILTFCUJP-SDNWHVSQSA-N 447.343 4.562 30 40 IJEB CCOc1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)ccc1OCC#N 408861244 ASJTUBUCAVVELT-ODLFYWEKSA-N 427.913 4.841 30 40 IJEB COCCCN1C(=O)S/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C1=O 409240200 KABGTGARSUNDOU-OEAKJJBVSA-N 445.544 4.943 30 40 IJEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1ccccn1 409299427 SOQOGCKXAYCLQR-UHFFFAOYSA-N 445.276 4.849 30 40 IJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC 2055351 IEIIENNKZYCMKA-NRFANRHFSA-N 427.541 4.651 30 40 IJEB CC(C)CNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc12 8768355 AOJZMGRCIZGGAF-WKULSOCRSA-N 442.567 4.732 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(C)ccc2OC)nnc1-c1cccc(Cl)c1 9499817 XRQWLGBTQKWXPG-UHFFFAOYSA-N 428.945 4.832 30 40 IJEB CCn1c(SCC(=O)Nc2ccccc2C#N)nnc1-c1ccc(Cl)cc1Cl 9848690 HQIGMFVFWHBOAG-UHFFFAOYSA-N 432.336 4.874 30 40 IJEB O=C1C[C@H](S/C(=N\c2ccc(F)cc2)NCc2ccccc2)C(=O)N1c1ccccc1 12376386 OGLUSQYPMODTGC-NRFANRHFSA-N 433.508 4.668 30 40 IJEB COC(=O)c1cccc(C#Cc2cccc(NCC(=O)Nc3ccc(Cl)cc3F)c2)c1 12539738 LEXMUXJEEONSSQ-UHFFFAOYSA-N 436.870 4.716 30 40 IJEB N#Cc1c(NC(=O)CSc2nn(-c3ccccc3)c(=S)s2)sc2c1CCC2 12569373 ZLARDNITMJFEOF-UHFFFAOYSA-N 430.605 4.816 30 40 IJEB CCN(CC)S(=O)(=O)c1cc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)ccc1C 13133771 GZQBGBMIDFPIBN-UHFFFAOYSA-N 448.544 4.783 30 40 IJEB O=[N+]([O-])c1cc(/C=N\c2ccc(O)c(-c3nc4ccccc4s3)c2)c(O)c([N+](=O)[O-])c1 14923772 CGIXTGWZJJOAEJ-FBHDLOMBSA-N 436.405 4.942 30 40 IJEB Cc1ccc(-c2csc3ncn(Cc4c(C#N)c(C)nn4-c4ccccc4)c(=O)c23)s1 19361422 NDNKWQAPSPNSGR-UHFFFAOYSA-N 443.557 4.909 30 40 IJEB Cc1sc(NC(=O)C2CCN(c3ccc(C#N)cn3)CC2)nc1-c1ccc(F)c(F)c1 25282562 UPAWCXYWAQOBGP-UHFFFAOYSA-N 439.491 4.519 30 40 IJEB O=C(Oc1ccc(/C=N/Nc2nc3ccccc3[nH]2)cc1)c1ccccc1Br 59417088 BCGUMKFNPRUJIA-YDZHTSKRSA-N 435.281 4.991 30 40 IJEB O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1cccc(Br)c1)c1cccs1 85409749 WVSKSXNECJQLBZ-AWEZNQCLSA-N 447.335 4.750 30 40 IJEB CCOC(=O)[C@H]1C(=O)C=C(c2ccc(OC)c(OC)c2)C[C@@H]1c1ccc(F)c(Cl)c1 206589574 VUKCCFWUEPCRKK-OPAMFIHVSA-N 432.875 4.816 30 40 IJEB CCN1C(=O)/C(=C/c2ccc(N3CCCCC3)cc2)SC1=Nc1cccc(C(=O)O)c1 408960336 KYQFVGPGHCWBGW-AQAUNXFGSA-N 435.549 4.999 30 40 IJEB CN1C(=O)CCc2cc(C(=O)Nc3ccc(OCc4cccc(C#N)c4)c(Cl)c3)ccc21 536101991 CIOJAPVJOYACAQ-UHFFFAOYSA-N 445.906 4.952 30 40 IJEB COc1cc(/C=C2/Oc3c(ccc4c3[C@H](CC(C)C)CC(=O)O4)C2=O)cc(OC)c1OC 1081801675 JOGLPTTWXBWTKD-QANDDYDISA-N 438.476 4.767 30 40 IJEB COc1cc(/C=N/NC(=S)Nc2ccc(Cl)cc2Cl)cc(Br)c1O 2320343 DPAAEJAVTJDNEI-FBCYGCLPSA-N 449.157 4.791 30 40 IJEB O/N=C1\C[C@@H]2N[C@@H](c3ccccc3OCCOCCOc3ccccc32)[C@@H]1c1ccccc1 15085763 VKKWQGOIAYICRL-UPXWBLNBSA-N 444.531 4.864 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)Nc1nccs1)[C@H]2c1ccco1 21722641 PIFMMJFUVOROKI-QFIPXVFZSA-N 448.548 4.991 30 40 IJEB CC[C@@]1(C)Cc2ccccc2-c2nc(N/N=C/c3ccc(Br)cc3)[nH]c(=O)c21 26895598 XVMRJFHBKPOALS-XOBIUNJKSA-N 437.341 4.869 30 40 IJEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(C)cc3C)C(=S)N=C2O)cc(OCC)c1O 27532573 WUUKUYICDHVGHA-LDADJPATSA-N 436.533 4.808 30 40 IJEB COc1ccc(C(=O)C2=CN(c3ccc(F)c(F)c3)c3ccccc3S2(=O)=O)cc1 32984204 PAULWXPSJVODCS-UHFFFAOYSA-N 427.428 4.623 30 40 IJEB COc1ccc2nc(NCCCNC(=O)Nc3ccccc3C(F)(F)F)c(C#N)cc2c1 35312364 WNDPACCZKMPULU-UHFFFAOYSA-N 443.429 4.758 30 40 IJEB CCOc1ccc(CCNC(CC)=C2C(=O)CC(c3ccccc3)CC2=O)cc1OCC 100140025 JXXGCOPXVRJTEK-UHFFFAOYSA-N 435.564 4.996 30 40 IJEB COc1cccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)c1 408876293 KPFXJWKDRIOQQF-BHGWPJFGSA-N 446.290 4.601 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(OCC)cc1OCC 408881811 MSMZYRRQUKGZHU-QFIPXVFZSA-N 433.504 4.616 30 40 IJEB CCN(CC)c1ccc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1 6078517 YVSSHNZWDVJYQT-SSOJOUAXSA-N 444.579 4.780 30 40 IJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1OC 18195387 SSPMFOZPBBVBTD-NRFANRHFSA-N 445.519 4.796 30 40 IJEB CCCCCCCCCCNS(=O)(=O)c1ccc2c(c1)C(=O)c1ccccc1C2=O 59528015 HQXZWPZVTYPETF-UHFFFAOYSA-N 427.566 4.881 30 40 IJEB CCOc1ccc(CCNC2=C(C(=O)CC)C(=O)C[C@H](c3ccccc3)C2)cc1OCC 100140129 QAJYVGWVBSOFQS-OAQYLSRUSA-N 435.564 4.996 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 101358482 DAWWPKDRASIYIK-MYBARJHKSA-N 443.934 4.874 30 40 IJEB N#CCOc1ccc(Br)cc1/C=C1/SC(=S)N(c2ccccc2)C1=O 408901447 FGMURTZYURWMHD-LFIBNONCSA-N 431.336 4.757 30 40 IJEB CC(=O)c1cc(C#N)c(SCCCCSc2nc(C)c(C(C)=O)cc2C#N)nc1C 2064199 CVRHGGCIZRLWRH-UHFFFAOYSA-N 438.578 4.907 30 40 IJEB COCc1cc(C)nc(N/N=C/c2ccc(-c3cc(C(=O)OC)ccc3Cl)o2)c1C#N 8437658 FFLCJYJLLGUANN-OPEKNORGSA-N 438.871 4.554 30 40 IJEB C#CCOc1ccc(/C=C2/C(=O)N(c3cccc(C(F)(F)F)c3)N=C2C)cc1OCC 13915153 YDMUUVCCSNWIPJ-XDHOZWIPSA-N 428.410 4.922 30 40 IJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1Cl 16711560 WACBAZQSDVOKKE-LJQANCHMSA-N 433.335 4.523 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3ccc4ccccc4c3)C(=O)[C@@H]12 59484523 ZBCQSSWZDQSFQI-PAHSPFOQSA-N 429.475 4.590 30 40 IJEB COc1cc([C@H](C#N)NC(=O)c2cc3c(s2)CC[C@H](C(C)(C)C)C3)cc(OC)c1OC 60342042 ZQMQMYJIOUTKKX-IRXDYDNUSA-N 442.581 4.920 30 40 IJEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(OC)c(OC)cc2Cl)S1 408859706 PPKLQUYABWDZGN-IDUWFGFVSA-N 439.320 4.911 30 40 IJEB Cc1cc2c(cc1CN1CCCC[C@@H]1c1csc(Nc3cc(C#N)ccn3)n1)OCO2 585293883 BLWWFUBRADDOAG-LJQANCHMSA-N 433.537 4.918 30 40 IJEB O=C1N/C(=N\c2ccc(Br)cc2)S[C@H]1Cc1ccc(Br)cc1 8386664 WAFNDOFMFZROJR-AWEZNQCLSA-N 440.160 4.673 30 40 IJEB COCCN1C(=O)/C(=C\c2cc(Cl)ccc2OC)S/C1=N/c1ccc(OC)cc1 8722257 CDOYPICALNIGSO-TZIVZOBOSA-N 432.929 4.608 30 40 IJEB COc1cc(OC)c(OC)cc1/C=C1\Oc2cc(OC(=O)c3ccc(C)cc3)ccc2C1=O 8917933 LAXDOPBUQJBBLQ-MSXFZWOLSA-N 446.455 4.856 30 40 IJEB biogenic C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccc(OC)cc1 9307363 NLGPZSWLGGVFHW-UHFFFAOYSA-N 428.945 4.832 30 40 IJEB Cc1cccc(C)c1NC(=O)C[C@@H]1S/C(=N\N=C\c2ccc(Cl)cc2Cl)NC1=O 9561678 NNWOKOJFONKJTG-VYPBGABDSA-N 449.363 4.561 30 40 IJEB CSc1ccc(/C=N/Nc2nc(-c3ccc(NC(=O)CCC(=O)O)cc3)cs2)cc1 12371887 CMVRVRWSRWZTAP-WSDLNYQXSA-N 440.550 4.781 30 40 IJEB N#Cc1ccccc1COc1nc(CN2CCOCC2)nc2scc(-c3cccs3)c12 28616748 ACDWDAFKFBZVJP-UHFFFAOYSA-N 448.573 4.703 30 40 IJEB N#Cc1cccc(NC(=O)c2ccc(NC[C@@H](O)c3ccc(Cl)cc3)c([N+](=O)[O-])c2)c1 32760723 XUDAEBHXSSXHES-OAQYLSRUSA-N 436.855 4.518 30 40 IJEB N#C[C@@H](c1nc2ccccc2nc1NCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1 32828662 LYYPDHUTVBKUPK-NRFANRHFSA-N 448.935 4.934 30 40 IJEB N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1NC[C@H]1CCCO1 33324444 NUQLSVGEZZOSBT-OAHLLOKOSA-N 444.285 4.739 30 40 IJEB C=CCc1cc(/C=C2/C(=O)N(c3ccc(Br)cc3)C(=O)N=C2O)ccc1OC 59198160 QXNKJCXNPRXVGH-SFQUDFHCSA-N 441.281 4.693 30 40 IJEB COc1ccc(CCN2C(N)=C(c3nc4ccccc4s3)C(=O)[C@H]2c2ccccc2)cc1 102223891 IUUFPPRMHYBWBE-HSZRJFAPSA-N 441.556 4.801 30 40 IJEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2cccc(F)c2)/C1=C(\O)c1ccco1 102799306 HLDJICZWSGGTPA-SELCWUDQSA-N 438.411 4.794 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccc(N(C)S(=O)(=O)c3ccccc3)c(C)c2)c1 224199799 WJPYDTVLCMHUBW-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB Cc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1 408778505 GMQAXJCYBPGVMY-BHGWPJFGSA-N 430.291 4.900 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(NC(=O)c4ccccc4)c3C)S2)cc1C 409209325 FSSOLEAKUWBRHR-HMAPJEAMSA-N 444.560 4.997 30 40 IJEB C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O)C[C@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 2061000384 ALTRINCJVPIQNK-LKSVVTMDSA-N 428.613 4.605 30 40 IJEB CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 822766 YNPLALOYFKNWLX-CYFREDJKSA-N 446.503 4.908 30 40 IJEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nccs2)cc1 2399702 IVDWNGJZGILLIK-HXUWFJFHSA-N 430.485 4.873 30 40 IJEB CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1 9766121 XAWINPAFSGECEB-LJQANCHMSA-N 426.538 4.567 30 40 IJEB CCOc1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 13816494 CIEBPVMNOGJDMB-UHFFFAOYSA-O 431.343 4.733 30 40 IJEB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2cccc(C#N)c2)CC1 59121873 ALRKOKZDWPDCCE-INIZCTEOSA-N 441.457 4.506 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3cccc(C)c3)cc2)CCN(C(=O)[C@@H]2C[C@H]2C)CC1 72345236 CWNPBVJHRNVIFP-PXDATVDWSA-N 430.592 4.772 30 40 IJEB C#CCOc1ccc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1Cl 408995927 FTWAMLVDUHEHND-RGEXLXHISA-N 439.920 4.896 30 40 IJEB C#CCOc1ccc(C[C@@H]2SC(=O)N(Cc3ccc(Cl)cc3)C2=O)cc1OCC 409139641 CCEARPJDXRXFFN-FQEVSTJZSA-N 429.925 4.557 30 40 IJEB Cc1cc2ccccc2n2c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nnc12 1223164 SRKWLGDNSYOYGG-UHFFFAOYSA-N 433.562 4.734 30 40 IJEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 1413248 CNBGRAYPEWJPSP-PKOBYXMFSA-N 432.303 4.751 30 40 IJEB CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cccc(F)c3)S2)cc1 1793019 XJQUCDUXTRNQLD-IPQBESIJSA-N 429.517 4.595 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1 8826827 KQYCITQJSGVRPR-IBGZPJMESA-N 438.480 4.691 30 40 IJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N/c1nc2ccccc2s1 8964402 RASGEEZJJFCXBF-IWZUTMLHSA-N 436.562 4.751 30 40 IJEB Cc1csc([C@@H](C#N)C(=O)CSc2nc(-c3ccccc3)c3c(C)cc(C)nn23)n1 9366872 TVWKDPGYJINBMX-KRWDZBQOSA-N 433.562 4.747 30 40 IJEB CCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N\c1cc(C)ccc1C 12601048 UQIHYWQWIXIXDI-TYGLDRHGSA-N 437.565 4.876 30 40 IJEB COc1ccc([C@H]2C3=C(CCCC3=O)Nc3nc(-c4cccc(Cl)c4)nn32)cc1OC 16959692 NQCJDPIRJVSIFA-NRFANRHFSA-N 436.899 4.638 30 40 IJEB COc1ccccc1/C=N/Nc1nnc(N/N=C/c2ccccc2OC)c2ccccc12 17418102 ZLIUFQHKFVSWJN-RYQLWAFASA-N 426.480 4.539 30 40 IJEB C=CCOc1c(CC=C)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OC 59135597 QUTSQMMHVZCMSZ-CPNJWEJPSA-N 436.439 4.634 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccc(C)cc2)cc1 102548807 VMVHMJCPOWVXHA-HOGKFDNTSA-N 427.456 4.628 30 40 IJEB CCCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2)cc1 102891741 OBCWFDNHJFCPBY-NXLSWJSLSA-N 442.515 4.882 30 40 IJEB C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(Br)cc1 224733208 HVVUQXSTQGOIFO-UHFFFAOYSA-N 445.176 4.901 30 40 IJEB C=CCOc1ccccc1CN(C(=O)/C=C/c1c(C)nn(C)c1C)c1ccc2c(c1)OCO2 9634121 QIAVBDOZWCKXFA-ACCUITESSA-N 445.519 4.577 30 40 IJEB N#Cc1cccc(C(=O)Nc2cccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)c2)c1 9698192 IYEYEIQHBQMKDE-UHFFFAOYSA-N 445.422 4.630 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccccc1F 12409129 IJVCHOLYDVIHCW-UHFFFAOYSA-N 442.512 4.524 30 40 IJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(C)c(C)c1 14133367 YKHGWWZECCBDLW-UHFFFAOYSA-N 436.581 4.953 30 40 IJEB C=CCNC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CCCC2 15229564 SMOPAQAZIVTWMS-UHFFFAOYSA-N 439.364 4.867 30 40 IJEB CCCCOc1c(Br)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OC 16639131 IKRFBWPYOZMNOX-WJDWOHSUSA-N 430.298 4.981 30 40 IJEB COc1cccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C(C)C)cc2)c1 102930241 HSYQGXQUIWRJOP-SBXHHDGASA-N 442.515 4.836 30 40 IJEB C=CCOc1c(/C=C2\SC(=S)N(c3ccc(N(C)C)cc3)C2=O)cccc1OC 408528534 GMJAKIFEGCQAQH-RGEXLXHISA-N 426.563 4.732 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl 408885389 ZCYNUQLVXOWOMQ-HQTMJVNVSA-N 441.314 4.713 30 40 IJEB CCCc1nc2ccccc2c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)c1CC 2634383 WSJYJSHPKAPFMQ-UHFFFAOYSA-N 429.520 4.853 30 40 IJEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] 9328656 XEYPGGGSSKDJLX-POICXBNUSA-N 426.428 4.777 30 40 IJEB Cc1ccc(-c2csc(NC(=O)C[n+]3cc(-c4ccc(C)cc4)n4c3CCC4)n2)cc1 16996019 ZMZSIRDSBIZNSA-UHFFFAOYSA-O 429.569 4.768 30 40 IJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1 21722498 YMWYSJIMFLWHDU-VWLOTQADSA-N 448.519 4.703 30 40 IJEB C=CCNc1nnc(SC[C@@H](O)CO[C@@H](c2ccccc2)c2ccccc2C)s1 24098031 VIPMOICCOWCKOR-ICSRJNTNSA-N 427.595 4.704 30 40 IJEB C=CCc1ccc(OCCOc2cccc(/C=C3\SC(=S)N(C)C3=O)c2)c(OC)c1 41077634 KNZJNEOYBIWPCV-QNGOZBTKSA-N 441.574 4.713 30 40 IJEB COc1cc(Br)cc(/C=C2\S/C(=N/c3ccc(C)c(C)c3)NC2=O)c1O 59223879 OEXWRIRBQLCOAK-PXNMLYILSA-N 433.327 4.672 30 40 IJEB CCOc1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2cc(C)on2)cc1 102552109 QHCGQWKEZYLONQ-MOBKVPTQSA-N 444.443 4.754 30 40 IJEB O=C1C(=O)N(c2cccc(Cl)c2)[C@H](c2ccc3c(c2)OCO3)/C1=C(\O)c1ccccc1 102930979 FDTHNGJTNWRROE-JBCNATCCSA-N 433.847 4.695 30 40 IJEB C=CCN1C(=O)/C(=C\c2cc(Br)cc(Br)c2OC)SC1=S 206089943 IIXLWYYYLYXXKK-IZZDOVSWSA-N 449.189 4.607 30 40 IJEB C=CCN(c1ccc(C(=O)N2CCCc3ccccc32)cc1)S(=O)(=O)c1ccccc1 224376054 RDOWMVPTSGBXOU-UHFFFAOYSA-N 432.545 4.661 30 40 IJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)C1=O 409174053 QUTOINMVJKNSMA-RGVLZGJSSA-N 430.441 4.753 30 40 IJEB Cc1ccccc1O/C(=N/S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 2240140 JDJBNSKFMQJWSH-LSDHQDQOSA-N 430.323 4.972 30 40 IJEB CC(C)CNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc12 2249001 WJQSTJYBBPVTDB-CCVNUDIWSA-N 428.540 4.558 30 40 IJEB C=CCN/C(S)=N/N=C\c1ccc(OCc2ccc(Br)cc2)c(OCC)c1 8798136 DKWKDPAOOFDCBV-QRVIBDJDSA-N 448.386 4.822 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1ccc(Cl)cc1 9030409 RRHNKXDNXPWDFK-UHFFFAOYSA-N 427.961 4.581 30 40 IJEB COc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)c1 9850187 CXVTZFWEJPUKAX-MONKAWABSA-N 431.517 4.860 30 40 IJEB C=CCc1cc(C(=O)N[C@@H]2CC(C)(C)Cc3nc(-c4ccncc4)ncc32)ccc1OC 12238677 QWFQAFZBVYILEW-JOCHJYFZSA-N 428.536 4.719 30 40 IJEB CN(C)N1C(=O)C[C@H](c2ccccc2C(F)(F)F)C2=C1C[C@@H](c1ccccc1)CC2=O 12413961 IPGLIEZMJKUHKI-SJLPKXTDSA-N 428.454 4.899 30 40 IJEB CCOc1cc(/C=C2\Sc3ccccc3C2=O)cc(Br)c1OCC(=O)O 13425223 YAJBDYJTEMAQBU-SXGWCWSVSA-N 435.295 4.641 30 40 IJEB CCN1C(=O)/C(=C\c2ccc(Br)cc2)S/C1=N\c1ccc(C(=O)O)cc1 15226326 YRLCRZKFUJOYOZ-BRQLWOPXSA-N 431.311 4.771 30 40 IJEB Cc1ccc(C2=NN(C(=O)C[n+]3ccc(Cc4ccccc4)cc3)[C@@H](c3ccco3)C2)cc1 48303712 QQNOVQATFFYCPQ-AREMUKBSSA-N 436.535 4.844 30 40 IJEB CC[C@H](C)Oc1ccc(-n2c(C)cc(C=Nn3c(O)nc4ccccc4c3=O)c2C)cc1 409340785 AWPVYOBBNZWLAN-KRWDZBQOSA-N 430.508 4.569 30 40 IJEB COC(=O)c1ccc(Cn2cc(/C=N/c3ccc(N4CCOCC4)cc3)c3ccccc32)o1 409389492 BLVCIOJZBBWUTO-JVWAILMASA-N 443.503 4.656 30 40 IJEB CCc1nnc(/N=C2/S/C(=C/c3ccc(N(C)C)cc3)C(=O)N2c2ccccc2)s1 8434779 ASPRAROVLNWSIJ-WWHMVCCTSA-N 435.578 4.975 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(C)cc2)c1NC(=O)c1ccc(Cl)nc1 12390224 BMONAHCUBGZYSM-UHFFFAOYSA-N 443.956 4.733 30 40 IJEB CCc1c(C)sc2nc(S[C@@H](C#N)Cc3ccccc3)n(C[C@H]3CCCO3)c(=O)c12 12898190 HUGQWLDFCCLTSS-QZTJIDSGSA-N 439.606 4.735 30 40 IJEB Cc1cc(C)nc(N/C(=N\C(=O)c2ccc(Cl)cc2)NCCc2c[nH]c3ccccc23)n1 18084419 WEOIVJGHALTOHS-UHFFFAOYSA-N 446.942 4.669 30 40 IJEB CC1(C)/C(=C/C=C2/C=C([N+](=O)[O-])C=C([N+](=O)[O-])C2=O)N(Cc2ccccc2)c2ccccc21 33368756 KOTWURAHAHPEPJ-BBYKLGOBSA-N 443.459 4.699 30 40 IJEB COc1cc(C(=O)Nc2c(C)cc3nc(NN=C(C)C)sc3c2C)cc(OC)c1OC 72228737 KOSWHTZEWCGUIW-UHFFFAOYSA-N 442.541 4.999 30 40 IJEB Cc1nc2ccccc2n1Cc1cc(NS(=O)(=O)c2cccc(C#N)c2)ccc1Cl 72275415 ZWZKXYZVDRYZSW-UHFFFAOYSA-N 436.924 4.719 30 40 IJEB CC(C)c1ccc(/C=C2/S/C(=N\[C@@H]3C(=O)C=CCC3=O)N(c3ccccc3)C2=O)cc1 101027512 AKBBGRQRKONFHU-ZZWUMCHGSA-N 430.529 4.754 30 40 IJEB O=C1C(=O)N(c2nc3ccc(F)cc3s2)[C@H](c2ccc(F)cc2)/C1=C(\O)c1ccco1 102925151 BCAHCUHTZCJDMV-SELCWUDQSA-N 438.411 4.794 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)cc1 409150036 YQERVUMHJWJVTG-LDADJPATSA-N 444.965 4.759 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC)c1 409332327 GUYVMRHAPLZHKL-UHFFFAOYSA-N 428.330 4.783 30 40 IJEB COc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(Cl)cc3)[C@H](C(C)=O)[C@](C)(O)C2)cc1 6074072 KZAFXHLVGZUMSI-KMDXXIMOSA-N 427.928 4.747 30 40 IJEB COc1cc(/C=C/C(=O)N2CCc3sccc3[C@H]2c2cccs2)ccc1OCC#N 8855551 PZDGCVUGPOSIBG-BVBLWJPBSA-N 436.558 4.908 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccccc3)[nH]2)n(Cc2cccs2)c1C 9412599 IFANWPXCHTYSSO-UHFFFAOYSA-N 448.577 4.602 30 40 IJEB COc1cc(/N=C/c2cc(Br)cc(Br)c2O)cc(OC)c1OC 9846044 PACARVNRLCEEEQ-UFWORHAWSA-N 445.107 4.694 30 40 IJEB COc1ccc(Cn2c(SCc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1OC 10415778 LVDIDDPUHZMLSR-UHFFFAOYSA-N 443.528 4.626 30 40 IJEB Cc1cc(C)c2c(-c3ccccc3)nc(SCC(=O)N(CC#N)c3ccccc3)n2n1 13128684 USRCFTIYVJTIQZ-UHFFFAOYSA-N 427.533 4.662 30 40 IJEB C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O)C[C@@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C 255194195 ALTRINCJVPIQNK-HWOQDVLDSA-N 428.613 4.605 30 40 IJEB COc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1OC 408898259 PMHDZGHAROQJLF-UHFFFAOYSA-N 433.298 4.594 30 40 IJEB CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C\c1cc(Cl)ccc1OCC#N 409047493 MTSWJGGHLHUTPE-XFFZJAGNSA-N 441.743 4.744 30 40 IJEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cc(C)n(CCOC)c2C)C1=O 409127562 NZGLITYBBXRTBX-ZHZULCJRSA-N 440.565 4.603 30 40 IJEB C=C(Br)Cn1c([C@H]2CC(=O)N(c3ccc(OCC)cc3)C2)nc2ccccc21 1447763 POAHPOZFYMDSPC-INIZCTEOSA-N 440.341 4.864 30 40 IJEB Cc1cccc(-n2c(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)c1C 10275391 JUOBKMDGDGAULK-IQGLISFBSA-N 448.592 4.538 30 40 IJEB N#Cc1ccc(OCC(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)cc1 14907704 PWSWOEZNBKOFDX-UHFFFAOYSA-N 439.393 4.847 30 40 IJEB CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1/N=C(\O)CNC(C)(C)CC 82107508 RCRQCEQDQZGWSB-UHFFFAOYSA-N 434.558 4.975 30 40 IJEB C=CCN(c1ccc(OC(C)C)cc1)S(=O)(=O)c1ccc(OC)c(Br)c1 224887299 UMDKEFUSFBWPQZ-UHFFFAOYSA-N 440.359 4.626 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccncc2)CC1 257327125 XABIBSFPTSMRHQ-UHFFFAOYSA-N 445.588 4.577 30 40 IJEB CC/N=C1/S/C(=C/c2cn(Cc3cccc([N+](=O)[O-])c3)c3ccccc23)C(=O)N1CC 408930413 WSVISJPJDRLMPB-XDDJCLIKSA-N 434.521 4.910 30 40 IJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3)C(=S)N2C)cc1OCC 409034603 HRLQZVFREMQDSP-AQTBWJFISA-N 428.941 4.908 30 40 IJEB CCn1cc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c2ccccc21 409226068 SPXBQMOONMVNLO-WHOPKGIQSA-N 445.522 4.887 30 40 IJEB CCN1C(=O)/C(=C\c2ccc(N3CCCC3)cc2OC)S/C1=N/c1ccc(OC)cc1 409251311 UVXPRGULALGNMG-UQRBVYKBSA-N 437.565 4.928 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(CC)CC)o1 409323956 QJROZIFDYNRDSR-CQSZACIVSA-N 445.361 4.994 30 40 IJEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)s1 9320231 XUEAPCNWRUJFMM-OAHLLOKOSA-N 443.937 4.696 30 40 IJEB CCOc1c(Br)cc(/C=C/C(=O)c2ccc(N3CCCC3=O)cc2)cc1OC 9349015 HLXIBRWEGMSNKZ-IZZDOVSWSA-N 444.325 4.879 30 40 IJEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\C=C\c2ccccc2)C3=O)cc1 9546928 QSNYIWOZCYUZHQ-UPFJJGCZSA-N 434.469 4.635 30 40 IJEB N#Cc1c(NC(=O)[C@H](Sc2ncnc3nc[nH]c23)c2ccccc2)sc2c1CCCC2 13572754 DZZHSGPKSHXHAG-GOSISDBHSA-N 446.561 4.637 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N(C)Cc2ccccc2)nc2scc(C3CC3)c2c1=O 14190388 YKDCOIRVGOGKMH-OAHLLOKOSA-N 439.606 4.661 30 40 IJEB CC(C)(C)c1cc(CCC(=O)N2CCN(c3ncccc3C#N)CC2)cc(C(C)(C)C)c1O 22095067 CWXFOPGQRRDQPJ-UHFFFAOYSA-N 448.611 4.535 30 40 IJEB CCOC(=O)c1cccc(NC(=O)CSc2nc(-c3ccc(C)cc3)ccc2C#N)c1 33011091 XASQMKZWIUIORN-UHFFFAOYSA-N 431.517 4.836 30 40 IJEB O=C1C[C@@H](S/C(=N/c2ccccc2)Nc2ccccc2)C(=O)N1CCc1ccccc1 100077649 OKTJHGUPSBPKAP-JOCHJYFZSA-N 429.545 4.890 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)[C@@H]1C[C@@H]31 408876630 PKJMXLNVWDCRHV-RHWCJKNGSA-N 427.287 4.640 30 40 IJEB CCN1C(=O)/C(=C/c2cccn2-c2ccc(OC)cc2)SC1=Nc1cccc(C(=O)O)c1 408952177 KWSBQUQLVXMHCA-AQAUNXFGSA-N 447.516 4.808 30 40 IJEB CCOC(=O)c1ccc(-c2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o2)cc1 409043162 ZVLSPDCYJTXWDD-MWYAZZEHSA-N 426.288 4.837 30 40 IJEB C=CCN1C(=O)S/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)C1=O 409075328 QWAKGDPDSSLZEN-DHDCSXOGSA-N 435.255 4.840 30 40 IJEB Cc1cccc(-n2nc(C(=O)O)c(/C=C\c3ccc(Cl)cc3Cl)c(C#N)c2=O)c1 409202464 SOEWOFZVXGPRGQ-VURMDHGXSA-N 426.259 4.588 30 40 IJEB COc1ccc(/C=N/c2c(C)nn(-c3ccc([N+](=O)[O-])cc3)c2C)cc1Br 1001135 MQOAJVMLJYHFIH-SRZZPIQSSA-N 429.274 4.919 30 40 IJEB CCOc1nc(SCC(=O)Nc2ccc(OC)cc2)c(C#N)c(-c2ccccc2)c1C#N 8706698 CFRDRBNBPHCBKC-UHFFFAOYSA-N 444.516 4.630 30 40 IJEB CCN(CC)CCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)o2)[C@@H]1c1ccc(C(C)C)cc1 8986131 IIQGBKNQHCOHHF-AYWGPLOBSA-N 438.568 4.865 30 40 IJEB N#Cc1c(NC(=O)COC(=O)c2sc3cc(F)ccc3c2Cl)sc2c1CCC2 10021611 PXKWNRGSEOOANB-UHFFFAOYSA-N 434.901 4.911 30 40 IJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N\OCC(=O)NCc5ccco5)CC[C@@]43C)[C@@H]1CC[C@H]2O 12878217 VUKILELVYWEYTE-ZXFFXFQRSA-N 440.584 4.592 30 40 IJEB COc1ccc([C@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)c(OC)c1OC 13656274 IGXGGVSTWPGTID-OPAMFIHVSA-N 446.503 4.967 30 40 IJEB C=CCOc1cccc(NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)c1 30940740 MOISATLPTNHPGZ-UHFFFAOYSA-N 429.358 4.865 30 40 IJEB N#Cc1cnc2ccccc2c1N1CCC(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1 38654454 FYQHJVOLETVYGO-UHFFFAOYSA-N 440.425 4.860 30 40 IJEB N#Cc1ccc(Cn2cc(/C=C3\NC(=S)N(c4ccccc4)C3=O)c3ccccc32)cc1 39556391 PNVIPBNKRFBGBV-UCQKPKSFSA-N 434.524 4.823 30 40 IJEB COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=N/Nc2cccc(C(F)(F)F)c2)cc1 102413835 AENRYIMACPAIIL-SGWCAAJKSA-N 438.409 4.933 30 40 IJEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 102641991 FQBWXBMYQJLFMV-VJGQLIPXSA-N 425.550 4.646 30 40 IJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)s1 102719438 CRFLMKZIZZHIQV-UYTDBDHRSA-N 446.315 4.780 30 40 IJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2cccc(O)c2)sc1C 102858531 CDBFIMIAGKUWQK-SELCWUDQSA-N 440.908 4.745 30 40 IJEB O=C(Nc1cc(F)cc(F)c1)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F 102892071 UWVULODRVFKFMA-UHFFFAOYSA-N 436.262 4.835 30 40 IJEB C#CCOC(=O)c1cc(Br)c2[nH]c(-c3cccc(Br)c3)nc2c1 226344291 JBISSMOEXAVHJQ-UHFFFAOYSA-N 434.087 4.545 30 40 IJEB CCCCCCCCCNC(=O)C(=O)Nc1ccccc1C(=O)NCc1ccc(C)cc1 408710028 LXFAOEVIONNDIO-UHFFFAOYSA-N 437.584 4.730 30 40 IJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1ccc(F)cc1 408750864 SQOZUPYTJKNZEG-VROXFSQNSA-N 430.823 4.816 30 40 IJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc(C(=O)O)cc1 408908106 AYWFHYQOEXEYRU-OYKKKHCWSA-N 435.436 4.717 30 40 IJEB Cc1cccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4ccc(C#N)cc4)o3)C2=O)c1 409022061 DHMKMUBQJVMATM-MTJSOVHGSA-N 443.484 4.802 30 40 IJEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1cccn1-c1ccc(O)cc1 409024350 QZRPOMHKCSHFTN-PDGQHHTCSA-N 440.322 4.837 30 40 IJEB O=S(=O)(N/N=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1)c1ccccc1 409069908 YNBQEWKVUUPVCF-YDZHTSKRSA-N 435.332 4.885 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1c(OCc2ccccc2F)ccc2ccccc12 409358910 MPKKZMGQMKLBDM-UHFFFAOYSA-N 439.446 4.856 30 40 IJEB C#CCN1C(=O)S/C(=C\c2ccc(OCc3ccc(Br)cc3)cc2)C1=O 979871 UNUWDIQLHPIWEM-PDGQHHTCSA-N 428.307 4.698 30 40 IJEB CCOc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 1450445 OKRCPKDICPUHSL-HXUWFJFHSA-N 438.867 4.818 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2CC)nc2sc3c(c2c1=O)CCCC3 2438457 UHZYDQWWEGZMCO-UHFFFAOYSA-N 439.606 4.816 30 40 IJEB Cc1ccc(C(=O)N2CCN(c3oc(/C=C/c4ccc(Cl)cc4)nc3C#N)CC2)cc1 12418610 OHUADVKJYGBXON-IZZDOVSWSA-N 432.911 4.641 30 40 IJEB Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)c1c(C)nn2c3ccccc3n(C)c12 12687265 LQOXCMKIBFWUKD-BUHFOSPRSA-N 427.483 4.972 30 40 IJEB CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCc1cccc(C#N)c1 20196504 ZUHYIAXJPCKAOV-STBIYBPSSA-N 445.519 4.677 30 40 IJEB C=CCN1C(=O)COc2ccc(NC(=O)c3oc4cc(Br)ccc4c3C)cc21 32593366 JDRXHYDROBSACR-UHFFFAOYSA-N 441.281 4.667 30 40 IJEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc(F)cc2)cc1 44859010 MFUCBIOQMKTJRN-QHCPKHFHSA-N 446.482 4.695 30 40 IJEB N#Cc1cccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)c(Cl)c2)c1 69740035 RJLOQAAMVAKYPN-UHFFFAOYSA-N 446.315 4.918 30 40 IJEB COc1ccc(/C=C\C(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c(OC)c1 98008779 GWFNKNZZMFHXGM-QBFSEMIESA-N 430.479 4.957 30 40 IJEB Cc1ccc(/N=C/c2ccc(CNS(=O)(=O)c3ccc(Br)cc3)o2)cc1C 408772662 QFPKUBALSKXFDV-WSDLNYQXSA-N 447.354 4.888 30 40 IJEB Cc1cccc(C(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@@]2(O)C(C)(C)C)c1 408920933 LXKDMUSCPVTKIQ-OAHLLOKOSA-N 428.348 4.765 30 40 IJEB CN(C)c1ccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)o1 409319119 ALDWOJOANWCRQX-UHFFFAOYSA-N 443.345 4.748 30 40 IJEB CC1(C)SC(=S)N(/N=C/c2c[nH]c3ccccc23)[C@H]1N(O)C(=O)Nc1ccccc1 1241713 IESPFPXQTHMWEY-XNQWGTPPSA-N 439.566 4.864 30 40 IJEB COc1ccc2c(c1)/C(=C1/S/C(=N\c3ccccc3)N(c3ccccc3)C1=O)C(=O)N2 2293239 XBPBUYZLGJSDDQ-GPIXMANTSA-N 427.485 4.826 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(OC)c(Cl)c2)nnc1-c1ccc(C)cc1 2450972 PRHSZGBAPCLMKE-UHFFFAOYSA-N 428.945 4.832 30 40 IJEB C[C@@H](Sc1nnc(-c2c[nH]c3ccccc23)n1C1CC1)C(=O)N(C)C1(C#N)CCCCC1 12679576 BNFWVDUKXSZQTH-MRXNPFEDSA-N 448.596 4.927 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2O)nnc1-c1cc2ccccc2o1 15018925 RQNCXQPIJAZVQK-UHFFFAOYSA-N 440.912 4.967 30 40 IJEB COc1cc(/C=N/O[C@@H](C)C(=O)Nc2cc(C)on2)ccc1OCc1ccc(Cl)cc1 15397536 ODBCNOANIQGJAU-ZWGXDWAISA-N 443.887 4.602 30 40 IJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 20130218 JBGQLNYTRDERDY-FQEVSTJZSA-N 447.362 4.914 30 40 IJEB CCOc1ccc(/C=C/C(=O)c2cc3cc(Br)ccc3oc2=O)cc1OC 20617692 OKVWRUZEUAUSEA-QPJJXVBHSA-N 429.266 4.859 30 40 IJEB Cc1ccc(C)c(NC(=O)[C@@H](c2ccccc2)N2CCN(Cc3ccc(C#N)cc3)CC2)c1 22780731 MWXJQCJCEKNVFE-HHHXNRCGSA-N 438.575 4.673 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)cc1 30757751 ABQUWGTYKCYSPR-UHFFFAOYSA-N 442.924 4.958 30 40 IJEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccccc2CC)=N1 57401529 XVKSLJSYYHOEFJ-UHFFFAOYSA-N 442.972 4.824 30 40 IJEB C=CCc1ccc(OCC(=O)Nc2ccccc2C(=O)Nc2cccc(OC)c2)c(OC)c1 58149312 UVMHRZOBXJOCBR-UHFFFAOYSA-N 446.503 4.702 30 40 IJEB O=C1C[C@@H](S/C(=N\c2ccc(F)cc2)NCc2ccccc2)C(=O)N1c1ccccc1 85901873 OGLUSQYPMODTGC-OAQYLSRUSA-N 433.508 4.668 30 40 IJEB CC(C)C[C@@H](C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)cc(O)c(C(=O)C(C)C)c1O 100061131 ZGUNMNCNGJXADK-CYBMUJFWSA-N 446.540 4.788 30 40 IJEB biogenic,in-vitro CCN(CC)c1ccc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)cc1 408752470 ILEVYLWXISCUCX-WOJGMQOQSA-N 430.917 4.986 30 40 IJEB N#CCOc1ccc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc1Br 408902729 QNMYQVLGHBXPCH-LFIBNONCSA-N 431.336 4.757 30 40 IJEB O=C(COc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1)Nc1ccccc1 409259337 YVFICGKVVPXOKT-UHFFFAOYSA-N 443.499 4.832 30 40 IJEB Cc1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)nc2-c2ccc(C)cc2)cc1 2618695 NZSMWLRRBXSPKO-RUZDIDTESA-N 445.592 4.969 30 40 IJEB Cc1ccc(-c2nc(C#N)c(N/N=C3\C(=O)N(Cc4ccccc4)c4ccccc43)o2)cc1 9300874 UPRVKBWBMSBSQX-FAJYDZGRSA-N 433.471 4.885 30 40 IJEB Cc1cccc(-n2c(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)nc3ccccc3c2=O)c1C 10275390 JUOBKMDGDGAULK-AVRWGWEMSA-N 448.592 4.538 30 40 IJEB O=C1ON=C(c2ccc(Cl)cc2)/C1=C/c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 16400232 DUJNXQCHXZYQLM-MOSHPQCFSA-N 448.818 4.812 30 40 IJEB Cc1c(C#N)c(NC(=O)CN[C@H](C)c2csc(C(C)C)n2)n(-c2ccc(F)cc2)c1C 95941320 WHXMWJWKFIMIQB-OAHLLOKOSA-N 439.560 4.974 30 40 IJEB 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(-c2ccc(Cl)c(Cl)c2)o1 100386830 HNTJFVNJZYXPAF-MJYOSAJISA-N 427.287 4.640 30 40 IJEB O=S(=O)(Nc1ncccn1)c1ccc(/N=C\c2c3ccccc3nc3ccccc23)cc1 104225851 RUOZKQJWZHJYMO-YUMHPJSZSA-N 439.500 4.729 30 40 IJEB C=CCN(c1ccc(C(=O)OCC)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224617259 PZGAJJDMWUXYDX-UHFFFAOYSA-N 444.336 4.560 30 40 IJEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])S/C1=N\c1cc(C)ccc1C 408905876 FYPCRCFQJJWZHU-YIUZENNJSA-N 441.509 4.853 30 40 IJEB O=C1c2ccccc2C(=O)N1/N=C/c1cc(Br)c(Sc2ccccc2)o1 408995950 FXPZOCLZXGTXSG-SRZZPIQSSA-N 427.279 4.823 30 40 IJEB CC(C)(C)OC(=O)N1CCC[C@@H](c2cccc(C#Cc3cnc4ccc(Cl)cn34)n2)C1 2037844243 QMNBEABOWMIWHK-QGZVFWFLSA-N 436.943 4.897 30 40 IJEB O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1/C=C/c1ccccc1)c1ccc(Cl)cc1 864367 YFMILHBHIZZQCC-SQEWALACSA-N 447.922 4.546 30 40 IJEB C=CCc1cc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1OCC 3659064 STXBVAHRNSUILU-XDHOZWIPSA-N 426.900 4.963 30 40 IJEB COc1ccc(N/N=C(/C(=O)c2cccc3ccccc23)S(=O)(=O)c2ccccc2)cc1 4292666 SIPGBJRNRQJASL-RFBIWTDZSA-N 444.512 4.931 30 40 IJEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)/C=C/c2ccccc2F)cc1OC 7734704 AQQGHDGLVBDLJR-ZOXUKVPXSA-N 425.500 4.620 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(OC)cc5)[C@@H](C)C4)[C@H]3C[C@@H]12 8740467 NXYQZNKEFFIDPK-UODBOARSSA-N 438.612 4.520 30 40 IJEB biogenic COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCc2ccccc2)cc1 9088877 DBPFNXKKTFTDFP-XMMPIXPASA-N 427.500 4.825 30 40 IJEB Cc1c(C)n(Cc2ccccc2)c2ncn3nc(CO/N=C/c4ccccc4Cl)nc3c12 13609479 ALKYLTWKUFKMKJ-KKMKTNMSSA-N 444.926 4.948 30 40 IJEB CC1(C)C(=O)O[C@H](/C(=N/Nc2ccccc2)c2ccc(Br)cc2)C(C)(C)C1=O 15276625 XEEFBLGKLADXEK-UPMNJHNBSA-N 443.341 4.812 30 40 IJEB COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3ccco3)C4)C2=O)cc1OC 32502129 XZNFIFCUJCRGII-YVNNLAQVSA-N 433.460 4.574 30 40 IJEB O=C(Nc1ccc(F)cc1F)/C(=N\Nc1cccc(C(F)(F)F)c1)C(=O)C(F)(F)F 100411594 PKAQASCXHCHQIL-QDTIIGTASA-N 439.262 4.522 30 40 IJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C)c(Cl)c1 101191492 QAOBJMXRDRFLGL-UHFFFAOYSA-N 442.972 4.756 30 40 IJEB CCc1nnc(S/C(=C\c2cc(Cl)ccc2OCc2ccc(C#N)cc2)C(=O)O)o1 408631571 KKKCNABBBXWULK-ZDLGFXPLSA-N 441.896 4.954 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccc(F)cc1 409282522 OXWAIQAFNGEGID-UHFFFAOYSA-N 439.288 4.533 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)c(C)c1 1103564 RUVXSMJLRBBBEX-QHCPKHFHSA-N 446.478 4.706 30 40 IJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Br)cc1)c1ccccc1 9380562 ZBZOREAQRNVJQJ-LJQANCHMSA-N 438.277 4.821 30 40 IJEB O=C1C=C(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C[C@@H](c2ccccc2)C1 23001898 WWYKWTNFJAAIMW-MRXNPFEDSA-N 435.877 4.906 30 40 IJEB CCOC(=O)COc1ccc2c(c1C)O/C(=C\c1cn(CC)c3ccc(OC)cc13)C2=O 28182633 ULKGSAOFRFRGGS-JJFYIABZSA-N 435.476 4.536 30 40 IJEB C=CCn1c(SCc2nccn2Cc2ccccc2)nnc1[C@H]1COc2ccccc2O1 40067298 UVXVMUMKHIKHIG-OAQYLSRUSA-N 445.548 4.514 30 40 IJEB COc1ccc(O[C@H]2C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccc(C#N)cc2)cc1 48324944 WZXWQCHQXCWHIV-IZZNHLLZSA-N 437.499 4.622 30 40 IJEB N#Cc1ccc(N2CCC(C(=O)N(Cc3cccs3)c3ccc(F)cc3F)CC2)nc1 58005796 XEAJZVHBCHIODG-UHFFFAOYSA-N 438.503 4.743 30 40 IJEB N#Cc1cc([N+](=O)[O-])ccc1NC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)[nH]c1=O 72260249 NKMZWZIPLZSZDS-UHFFFAOYSA-N 436.427 4.741 30 40 IJEB CCc1nc(SCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)n[nH]1 408526367 ADHVKNKRWZBTAP-UHFFFAOYSA-N 429.505 4.897 30 40 IJEB COc1cc(/C=N/O)ccc1OCC(=O)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1 409008092 SZWKSQBCBOBMBX-JFLMPSFJSA-N 434.536 4.989 30 40 IJEB CCCC[C@@H]1S/C(=N/N=C/c2ccccc2OC)N(Cc2ccc(OC)cc2)C1=O 5025689 FZEDQJYJIWCREK-PTHMFHIQSA-N 425.554 4.728 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C(C)C)cc2)cc1 12487806 MMEKNTOZAXNHIM-HSZRJFAPSA-N 428.488 4.997 30 40 IJEB CCOC(=O)c1sc(-c2ccc(OC)c(OC)c2)cc1NC(=O)c1cccc(C#N)c1 12764314 SLCKYIHQNPZHRH-UHFFFAOYSA-N 436.489 4.733 30 40 IJEB CCOC(=O)C1=C(Nc2ccc(Cl)cc2)S/C(=C\c2ccc3c(c2)OCO3)C1=O 13517479 LOJAFCQVGPDLRP-YVLHZVERSA-N 429.881 4.612 30 40 IJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(Br)c1)c1ccccc1 17837520 ULAONIAVXRTBIJ-FQEVSTJZSA-N 449.304 4.623 30 40 IJEB C=CCN(Cc1cccs1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2F)cc1 25471683 UELSWQPYDGAUJU-UHFFFAOYSA-N 430.526 4.516 30 40 IJEB C=CCn1c(Cc2csc(NC(=O)c3cc4cc(C)ccc4nc3C)n2)n[nH]c1=S 30689029 JESRLOYYDWKLJU-UHFFFAOYSA-N 436.566 4.591 30 40 IJEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CNCC(=O)OCC 59415056 TXNXNEYQTWNEIP-ZNXSLFQVSA-N 445.600 4.817 30 40 IJEB biogenic COc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccc(C)cc3C)C(=O)c3ccccc32)cc1 100822215 SQLGCWLLNKLSNL-VYIQYICTSA-N 446.528 4.682 30 40 IJEB Cn1c(N)c(-c2nc3ccccc3n2C)s/c1=N/C(=N/c1ccccc1)c1ccccc1 102478796 CHAWCYLJJHSGTH-DERSKJPDSA-N 438.560 4.902 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 102506119 LDQFAHIFZOKZJH-AYWGPLOBSA-N 428.488 4.805 30 40 IJEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccccc2Cl)C1=O 408807301 GXUREPZVYXSDLR-NBVRZTHBSA-N 432.863 4.724 30 40 IJEB CCOc1cc(/C=N/O)cc(I)c1OCc1cccc(Cl)c1 408936037 JRJSCXVIUJXUNQ-DJKKODMXSA-N 431.657 4.730 30 40 IJEB COc1ccc(Br)c2c1/C(=N/OC(=O)c1ccc([N+](=O)[O-])cc1Cl)CC2 409146573 UDBONVCOIIWUGI-XSFVSMFZSA-N 439.649 4.527 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(NC(=O)c4ccccc4)c3C)S2)cc1 409203506 XNDRHTKRQNVUES-STZFKDTASA-N 430.533 4.689 30 40 IJEB CCOc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccc(C)c(Cl)c1 409251127 OPHGQTUNDYHFPO-NKVSQWTQSA-N 441.709 4.635 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1cc(Cl)ccc1OCc1ccc(Cl)cc1 409363098 UKQJBIBAVLKCES-UHFFFAOYSA-N 440.286 4.870 30 40 IJEB C=C[C@](C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C 2383097 KISDGNGREAJPQR-QOAWAWRESA-N 437.628 4.852 30 40 IJEB biogenic,in-vitro COc1cccc(/C=C2\Oc3cc(OCc4ccc([N+](=O)[O-])cc4)ccc3C2=O)c1OC 2421032 LNBBFLBGRMDUGE-UUYOSTAYSA-N 433.416 4.807 30 40 IJEB Cc1nc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(O)cc2)sc1C 8817967 XZAXQYORCSJXNM-SFHVURJKSA-N 440.908 4.902 30 40 IJEB CCc1cc2c3c(c1)[C@H](C)CC(C)(C)N3C(=O)/C2=N/c1cc(C(=O)OC)cc(C(=O)OC)c1 9971259 YGGVDHLBBHBBEH-OTYSIATQSA-N 448.519 4.575 30 40 IJEB O=C1Nc2ccc(Br)cc2/C1=N\c1ccc(-c2nnc3n2CCCCC3)cc1 12601480 CTKLTOVLSYUJNJ-UHFFFAOYSA-N 436.313 4.507 30 40 IJEB O=[N+]([O-])c1cccc(/C=N\Nc2nc(NCc3ccccc3)nc(Nc3ccccc3)n2)c1 33743465 PHCLMOYIMAAXCX-XYGWBWBKSA-N 440.467 4.582 30 40 IJEB Cc1c(/N=C\c2ccc(-c3ccc(Cl)c(C(=O)O)c3)o2)c(=O)n(-c2ccccc2)n1C 97964070 QKEDVWBZXBQINQ-MXAYSNPKSA-N 435.867 4.847 30 40 IJEB O=C1[C@H](c2ccccc2)S/C(=N/S(=O)(=O)c2ccc(F)cc2)N1C1CCCCC1 100972695 XTARZUGIXJNOSE-KFGJJWJMSA-N 432.542 4.520 30 40 IJEB C#CCOc1ccc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc1Br 408782663 YEFZISXYUHORLM-CNSVBDKNSA-N 443.366 4.623 30 40 IJEB CCc1ccccc1/N=C1\S/C(=C/c2cc(OC)c(OC)c(OC)c2)C(=O)N1CC 408909473 DAPWFBPRSWKINZ-ZSICUCBDSA-N 426.538 4.899 30 40 IJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3cc(C)ccc3C)N(CC)C2=O)cc1 408912711 RAJOAMJROKMFLH-MDIFQPDJSA-N 438.549 4.869 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1c(OCc2cccc(F)c2)ccc2ccccc12 409365739 NYUVISJOBGXZNR-UHFFFAOYSA-N 439.446 4.856 30 40 IJEB N#CCc1ncc(-c2cc3cc(Br)cc(Br)c3oc2=O)s1 969965 PEKLAHCASIZUMO-UHFFFAOYSA-N 426.089 4.508 30 40 IJEB CCOc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CCC3)cc1 6196435 OFFPDCGJKUQLPN-XMMPIXPASA-N 432.520 4.701 30 40 IJEB C=CCn1c(SCC(=O)NCc2cccs2)nnc1-c1ccc(C(C)(C)C)cc1 9284010 KEPWRXAMMHBKFR-UHFFFAOYSA-N 426.611 4.899 30 40 IJEB O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1ccc(C(=O)/C=C/c2cccs2)cc1 13575000 BSDWEWHWFMCPGH-OUKQBFOZSA-N 447.512 4.789 30 40 IJEB CCN(CC)Cc1c(O)ccc2c1O/C(=C\c1cc(Br)ccc1OC)C2=O 20648120 JGPLJNQJINRBGQ-ODLFYWEKSA-N 432.314 4.621 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(F)cc3)cnn1[C@@H]2c1ccc(O)cc1 44858683 IVCSLMFOFSHQFJ-JOCHJYFZSA-N 446.482 4.638 30 40 IJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4cccs4)[C@H]3c3ccccc3)sc2c1 102932609 WJKBRXZPOGJMOR-LFVOPCPISA-N 448.525 4.993 30 40 IJEB O=[N+]([O-])c1cccc(COc2ccc(/C=N/n3c(S)nnc3-c3ccccc3)cc2)c1 409058008 RFAJUQIZCIKSPJ-OEAKJJBVSA-N 431.477 4.603 30 40 IJEB CCOC(=O)[C@@H]1C(=O)C=C(Nc2ccc(C(F)(F)F)cc2)C[C@@H]1c1cccc(OC)c1 1079975 VUWPUHKEZLWXHU-CTNGQTDRSA-N 433.426 4.946 30 40 IJEB CC(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)=C1C(=O)c2ccccc2C1=O 2561924 BOFQGHASOCYYEU-UHFFFAOYSA-N 429.316 4.764 30 40 IJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 8893911 ASPJFMVRNZXCHT-QFIPXVFZSA-N 448.475 4.563 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(F)c(Cl)c3)C(C)=C2C(=O)OC)cc1 14413758 SJLBXYAVJXFJEQ-PDGQHHTCSA-N 427.859 4.921 30 40 IJEB O=C1C(=O)N(Cc2ccco2)[C@H](c2ccc(Br)cc2)/C1=C(\O)c1ccccc1 101069903 OQMQIDVQZUMSDY-LFVOPCPISA-N 438.277 4.664 30 40 IJEB 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(-c2ccc(Cl)c(Cl)c2)o1 226662428 HNTJFVNJZYXPAF-MDIRYMGTSA-N 427.287 4.640 30 40 IJEB Cc1ccc(C)c(N=C2NC(=O)/C(=C/c3ccc(Br)c([N+](=O)[O-])c3)S2)c1 408720623 ALYDJEXWLICCGQ-SXGWCWSVSA-N 432.299 4.866 30 40 IJEB CCOc1ccc(/C=N/c2ccc(C(=O)O)c(Cl)c2)cc1I 408905394 YJDGFUAKWZQISM-DJKKODMXSA-N 429.641 4.792 30 40 IJEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCCN2CCOCc2ccccc2)n1 585294456 RQJWNUCKRHXCOI-XMMPIXPASA-N 428.540 4.539 30 40 IJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OC(=O)c4ccco4)c3C)C1=O)cn2C 9420927 XYHYAWQAEOHJMG-SSDVNMTOSA-N 429.428 4.924 30 40 IJEB CCN(CC)c1ccc2cc(C(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)c(=O)oc2c1 12609918 HHENFZCNBZPDLS-DHZHZOJOSA-N 437.492 4.561 30 40 IJEB Cc1cc(OCCCC(=O)/C=C2\NCCc3cc4c(cc32)OCCCO4)ccc1Cl 13576567 DJOZPAPBKOGIOG-HMAPJEAMSA-N 427.928 4.725 30 40 IJEB CCN(CC)c1ccc(/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 16678507 NLAPBWBWDBQKIS-LCUIJRPUSA-N 441.491 4.965 30 40 IJEB CCOc1c(I)cc(/C=C/C(=O)c2ccc(OC)cc2)cc1OC 408651937 CRRAWFNYEFCMGE-BJMVGYQFSA-N 438.261 4.603 30 40 IJEB CCOc1cc(/C=N/c2ccc(N3CCOCC3)cc2)cc(Br)c1OCC 408931694 PBKSQUJYSDWMEE-HZHRSRAPSA-N 433.346 4.834 30 40 IJEB Cc1ccc(COc2ccc3ccccc3c2C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)cc1 409408480 QVSWRXGMBITPLL-KZHJIPFUSA-N 436.511 4.868 30 40 IJEB Cc1ccc(C)c(NC(=O)c2c(N)n(/N=C/c3ccccc3)c3nc4ccccc4nc23)c1 2265293 OAXUERSBDOPGJH-RWPZCVJISA-N 434.503 4.918 30 40 IJEB COc1ccc(/C=C2\Oc3cc(OCC(=O)c4ccc(F)cc4)ccc3C2=O)cc1OC 2408217 QTBUKNULQDGXII-MSXFZWOLSA-N 434.419 4.721 30 40 IJEB biogenic CCCCn1c(NC(=O)c2ccc(Br)o2)c(C#N)c2nc3ccccc3nc21 3174073 ZFJLOMZKRKMZEK-UHFFFAOYSA-N 438.285 4.864 30 40 IJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3F)ccc2O1 9423992 YARJMVLTVUCMQG-JLCFBVMHSA-N 433.435 4.521 30 40 IJEB C=C(C)COc1cc(C)cc2oc(=O)c(CC(=O)NCCc3c[nH]c4ccccc34)c(C)c12 12890855 BHFYHSSNKIDYDP-UHFFFAOYSA-N 444.531 4.747 30 40 IJEB biogenic Cc1ccc2nc3c(cc2c1)CN(Cc1ccc2c(c1)OCO2)/C(=N\C[C@@H]1CCCO1)S3 13511088 BAVXGMCXYFSJIY-QTJUSOIVSA-N 447.560 4.915 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(Cl)c2)nnc1[C@H](C)Oc1ccccc1 13850490 BWCCPQJGIDGFBV-HNNXBMFYSA-N 428.945 4.988 30 40 IJEB COc1ccc(-c2csc(C3=C(N)N(c4ccccc4C(C)C)CC3=O)n2)cc1OC 18101987 WCFIOFYDWMMGCZ-UHFFFAOYSA-N 435.549 4.667 30 40 IJEB C=CCn1c2ccccc2n2nc(C)c(C(=O)/C=C/c3cc(OC)c(OC)cc3OC)c12 23982475 WYVBNZMFVRRBKF-VAWYXSNFSA-N 431.492 4.705 30 40 IJEB C=CCN(Cc1ccc(Cl)s1)C(=O)[C@H](C)n1c(S)nnc1-c1cccs1 62579937 BFBPMNVHTXQRTE-NSHDSACASA-N 425.004 4.786 30 40 IJEB 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(-c2ccc(Cl)cc2Cl)o1 222325694 KAVJCDIIBKZEAM-QGSKZLNNSA-N 427.287 4.640 30 40 IJEB COc1cc(Br)cc(/C=C2\SC(=Nc3ccc(Cl)cc3)NC2=O)c1O 408807008 CLLXVKKLHZSLIK-AUWJEWJLSA-N 439.718 4.708 30 40 IJEB CCCN1C(=O)/C(=C\c2ccc(OCC(=O)OCC)cc2)S/C1=N\c1ccc(C)cc1 408914103 SUWMWTPPBLRCIN-LPCFMYKTSA-N 438.549 4.951 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccc(C)cc3)c(OCC)c2)C1=O 409142919 LTWNJBLUGMJYHU-XDHOZWIPSA-N 426.900 4.705 30 40 IJEB COc1ccccc1[C@@H]1C2=C(CCCC2=O)Nc2nc(SCc3ccccc3)[nH]c(=O)c21 9283115 NJEOOIHFPZBLPL-HXUWFJFHSA-N 445.544 4.635 30 40 IJEB CCN(CC)c1ccc([C@H]2C3=C(CCCC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 12348310 BLFQUCCNHHBNNH-QFIPXVFZSA-N 428.536 4.576 30 40 IJEB COc1ccccc1NC(=O)COc1ccc(/C=N/Nc2nc3ccccc3s2)cc1 15018803 WPTGOYCCCLMBEX-ZVHZXABRSA-N 432.505 4.768 30 40 IJEB COCc1cc(C)nc(N/N=C\c2cn(Cc3ccc(F)cc3)c3ccccc23)c1C#N 36046626 FHMMLUFROGIKKC-QDTIIGTASA-N 427.483 4.996 30 40 IJEB Cc1c(C#N)c(NC(=O)CN(C)Cc2nc3ccccc3s2)n(-c2cccc(F)c2)c1C 57296792 PFFOMXGFAHROGH-UHFFFAOYSA-N 447.539 4.785 30 40 IJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@H]3c3ccccc3)ccc2O1 102496510 GFGDSWNXNSYHBE-ONDFOOFZSA-N 439.511 4.674 30 40 IJEB C=CCN(c1ccc(C(=O)Nc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1 224369924 TZESRJYTQSCYES-UHFFFAOYSA-N 426.925 4.974 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@H]12 1444192 CWMIWWYWPNNHFR-OKHMJZBSSA-N 429.475 4.590 30 40 IJEB biogenic O=c1c2c3c(sc2nc(N/N=C/c2ccc(F)cc2)n1Cc1ccccc1)CCCC3 8431511 LXMAXLDESAXMRM-VULFUBBASA-N 432.524 4.970 30 40 IJEB Cn1cc(/C=C2/Oc3cc(OS(=O)(=O)c4ccc(F)cc4)ccc3C2=O)c2ccccc21 9422766 CITIMMHFIWYFGL-FSJBWODESA-N 449.459 4.701 30 40 IJEB Cc1ccc(-c2nnc(SCC(=O)N[C@](C)(C#N)C(C)C)n2-c2ccc(C)cc2)cc1 9508991 LDBYLBDVNQXYDN-XMMPIXPASA-N 433.581 4.698 30 40 IJEB CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@H]2c1ccc(N(C)C)cc1 9524336 FNVLSKCPTADKJF-GOSISDBHSA-N 438.597 4.539 30 40 IJEB Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)Nc3cccc(C#N)c3)ccc12 11866679 GVQMRNCTEHMSLM-UHFFFAOYSA-N 438.483 4.890 30 40 IJEB Cc1ccc(-c2cc(NC(=O)COC(=O)c3ccc(C#N)cc3)n(-c3ccccc3)n2)cc1 13098591 IJSMUPBBDSROLJ-UHFFFAOYSA-N 436.471 4.515 30 40 IJEB COc1cc([C@@H]2C3=C(C[C@@H](c4ccccc4)CC3=O)Nc3onc(C)c32)cc(OC)c1O 13569166 CQYZEHKNXCZMFO-QRQCRPRQSA-N 432.476 4.664 30 40 IJEB Cc1ccc(/C=N/Nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[N+](=O)[O-])cc1 16043590 YRKFWHPKZHUSJW-LPYMAVHISA-N 444.900 4.803 30 40 IJEB O=C(C[C@@H]1S/C(=N\c2ccc(O)cc2)N(c2ccc(O)cc2)C1=O)c1ccc(F)cc1 16754604 OTJFNIQEXYMQHG-KFHWJWAOSA-N 436.464 4.646 30 40 IJEB Cc1ccc(C)c(/N=C2/NC(=O)/C(=C/c3cc([N+](=O)[O-])cc(Br)c3O)S2)c1 59459425 NVVBQPNVHKARNW-CHHVJCJISA-N 448.298 4.571 30 40 IJEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCc1cccc([N+](=O)[O-])c1 408813583 OJXDXMSXPFTCFN-UNOMPAQXSA-N 440.477 4.577 30 40 IJEB COc1cc(/C=N/n2cnnc2S)cc(Cl)c1OCc1ccc(Cl)cc1Cl 408813905 DZVYQMGPGFRYAZ-QPJQQBGISA-N 443.743 4.997 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccccc1OCC 1531255778 PBGOKNQTLDCPPY-OEAKJJBVSA-N 428.330 4.783 30 40 IJEB COc1ccc(CCNc2oc(COc3ccc(Br)cc3)nc2C#N)cc1 2205643 RUKCAGUNSGKYII-UHFFFAOYSA-N 428.286 4.551 30 40 IJEB C=CCn1c(SCC(=O)N(C(C)C)C(C)C)nc2sc3c(c2c1=O)CC[C@H](C)C3 3458702 SBIOSBWVDKXONB-HNNXBMFYSA-N 433.643 4.506 30 40 IJEB C/C(CC(=O)Nc1cc(Cl)c(Cl)cc1Cl)=N\NS(=O)(=O)c1ccc(C)cc1 5809987 MGWVZTGJGGIEGJ-SSDVNMTOSA-N 448.759 4.638 30 40 IJEB COc1cc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)ccc1OCC#N 6191019 YYKOUNBNSPPAES-UHFFFAOYSA-N 435.520 4.998 30 40 IJEB N#Cc1c(NC(=O)CSc2nnc(Nc3ccccc3F)s2)sc2c1CCC2 10316268 AQCPQXDQLNIORM-UHFFFAOYSA-N 431.543 4.573 30 40 IJEB CC(=O)Nc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1 13571360 ILCDCZXGTJBDDB-HXOBKFHXSA-N 429.476 4.605 30 40 IJEB CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O 13655695 ZAHJXDOIDBTWSI-UWVJOHFNSA-N 444.867 4.543 30 40 IJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(C)o1 19973776 AAOJOBRZBNQXNK-HXUWFJFHSA-N 430.932 4.552 30 40 IJEB O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1Cl)c1c([nH]c(N3CCCCC3)nc1=O)N2 22607055 NDDAMUAEULNYRF-KRWDZBQOSA-N 445.350 4.632 30 40 IJEB Cc1ccc(C)c(NC(=O)[C@@H](OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1 23075096 BBOLKSLDLPKFGS-DEOSSOPVSA-N 441.487 4.692 30 40 IJEB N#Cc1cc(C#N)c(SCC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)nc1N 25607519 WNQCOTVDSLZAGX-UHFFFAOYSA-N 435.896 4.584 30 40 IJEB C=CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 34585619 FYICAVFHXYZRAA-VWLOTQADSA-N 443.499 4.571 30 40 IJEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2C)C1=O 408818542 VXOLMJOLRSFTAR-RCCKNPSSSA-N 426.472 4.688 30 40 IJEB C[C@@H](C(=O)O)n1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409293564 IRBOFSLKCPESPG-KRWDZBQOSA-N 442.519 4.927 30 40 IJEB COc1cc(/C=C2\SC(=Nc3ccccc3)N(Cc3ccco3)C2=O)ccc1OCC#N 409382646 WMMAPXFUTCJRDT-DRIWLZCMSA-N 445.500 4.995 30 40 IJEB N#Cc1ccc(Nc2nc([C@@H]3CCCCN3Cc3cnn(C4CCCC4)c3)cs2)cn1 585294400 QRGNKPYZAOMENQ-QFIPXVFZSA-N 433.585 5.192 30 40 IJEB OC1(CC#CC[N+]2(Cc3ccccc3Cl)CCOCC2)c2ccccc2-c2ccccc21 1781771 YJXVSSWGMWTTNU-UHFFFAOYSA-N 444.982 4.997 30 40 IJEB C[C@@]1(c2ccc(OC(F)F)cc2)NC(=O)N(/N=C/c2ccc(-c3ccccc3)cc2)C1=O 3384998 SETUZZMLTHVKEI-SJUCLPJRSA-N 435.430 4.756 30 40 IJEB CCOC(=O)COc1ccccc1/C=C1\S/C(=N/c2ccc(Cl)cc2)N(C)C1=O 8452970 MWCCMYCRJJARBC-LMCHCYRTSA-N 430.913 4.516 30 40 IJEB CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 9360226 LHBYINKXIPJKGB-QFIPXVFZSA-N 444.443 4.776 30 40 IJEB O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccc(OCc3ccccc3)cc1)n1ncnc1N2 9484242 DOCTXOQVILBHJS-KBMIEXCESA-N 438.487 4.866 30 40 IJEB CCOc1cc(Br)c(Br)c(/C=N/c2cccc(C(=O)O)c2)c1O 13954862 FNGOCVFIYDFOKK-UFWORHAWSA-N 443.091 4.765 30 40 IJEB COc1ccc([C@@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c(OC)c1 21660495 HBRQNPVFCOIJLO-WNSKOXEYSA-N 432.476 4.664 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC(C)C)cc2)[C@H]1c1ccc(Cl)cc1 102890846 ZAHFJAYMRVDUQM-JBCNATCCSA-N 443.927 4.585 30 40 IJEB COc1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4OC)ccc3C2=O)cc1OC 8917710 PKWJGRFACKAJIH-QRVIBDJDSA-N 432.428 4.548 30 40 IJEB biogenic COc1ccc(C(=O)Oc2ccc3c(c2)O/C(=C\c2cccc(OC)c2OC)C3=O)cc1 8917721 CQQPLBLAOYEUCQ-XKZIYDEJSA-N 432.428 4.548 30 40 IJEB biogenic C=CCOc1ccc(/C=C2\SC(Nc3ccccc3)=C(C(=O)OCC)C2=O)cc1OC 9295784 TWLUYLVVDQCQEG-HKWRFOASSA-N 437.517 4.804 30 40 IJEB CC(C)c1ccc2nc(SCC(=O)Nc3ccccc3N3CCOCC3)c(C#N)cc2c1 13503480 QLYASMNSXFRJKQ-UHFFFAOYSA-N 446.576 4.797 30 40 IJEB COc1ccc(NC(=O)C[C@@H]2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1 100857999 JKDGIAXNGCBGJK-TYGLDRHGSA-N 443.613 4.989 30 40 IJEB CCCCOc1ccc(C2=NOC(=O)/C2=C\c2cccc(I)c2)cc1 101662767 RHWYNNDKBDDMRK-AQTBWJFISA-N 447.272 4.815 30 40 IJEB CC(C)c1c(C#N)c(N)nc2sc(C(=O)Nc3ccc(OC(F)(F)F)cc3)c(N)c12 215736175 RRFNMPWQAPOVTB-UHFFFAOYSA-N 435.431 4.607 30 40 IJEB Cc1ccc(N2C(=O)[C@@H](/C=N\c3ccc(Nc4ccccc4)cc3)C(=O)NC2=S)cc1 408762638 KPXSCOQOUUHKBM-BABSMXRMSA-N 428.517 4.505 30 40 IJEB COc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2cc(Cl)c(O)c(OC)c2)S1 408860417 VGDINBFFCHZZKH-CHHVJCJISA-N 425.293 4.608 30 40 IJEB Cc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cccc(Cl)c3)o2)cc1Cl 408871605 HOWMMTTYLGCTIB-BHGWPJFGSA-N 430.291 4.900 30 40 IJEB CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1O[C@@H](C)CC 408930300 VBIYOEUXDFTHBO-ZCKZRKMCSA-N 427.364 4.557 30 40 IJEB CCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)cc1OC 796013 PEDRYKCDCSAPDE-HSZRJFAPSA-N 447.487 4.508 30 40 IJEB CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc(OC)ccc3OC)C(=O)N2CC)cc1 1011527 JUSSMLVVQFHWKU-QIEPSYMVSA-N 440.521 4.504 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1Cl 1451372 QCZLQSWNFYFLJJ-JOCHJYFZSA-N 448.906 4.831 30 40 IJEB Fc1cccc(Cl)c1COc1ccc(/C=N/n2c(S)nnc2C(F)(F)F)cc1 1918459 CLVBBLVGBRDQCJ-LIMNOBDPSA-N 430.814 4.839 30 40 IJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(O)c(OC)c1 2066378 SYBULCWNYUUQGP-JOCHJYFZSA-N 427.541 4.738 30 40 IJEB C=CCOc1ccccc1/C=C1\SC(=S)N(CCc2ccc(OC)c(OC)c2)C1=O 8821259 JINCJJRZZYAXIK-QNGOZBTKSA-N 441.574 4.713 30 40 IJEB CCN1C=C(c2csc(N/N=C/c3ccc(OC)cc3)n2)[C@H](c2ccccc2)NC1=O 12408255 LZWPYUIOGQTNSK-UQQIOGDDSA-N 433.537 4.725 30 40 IJEB O=C1C[C@@H](c2ccc(Cl)cc2)n2nc(/N=C(\O)COc3ccc4ccccc4c3)nc2N1 13777399 PNJWWBWVCCZMOF-IBGZPJMESA-N 447.882 4.683 30 40 IJEB N#Cc1cccc(C(=O)N(CCn2cccn2)c2nc3c(C(F)(F)F)cccc3s2)c1 77177558 NUILQHZPCGPHIS-UHFFFAOYSA-N 441.438 4.730 30 40 IJEB COc1cccc(/N=C/c2cc(Br)cc(I)c2O)c1 90554831 ODVNAUYNDAGKEK-CAOOACKPSA-N 432.055 4.519 30 40 IJEB CCCCCCCCCCCCCCCCCCNC(=S)NC=C(C(N)=O)C(N)=O 104303314 CLQXXZVEMQJOGV-UHFFFAOYSA-N 440.698 4.567 30 40 IJEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)OC)ccc3C)c2C)SC1=S 408809019 GICWCLDEQNLIEX-UNOMPAQXSA-N 426.563 4.576 30 40 IJEB O=C1/C(=C/c2ccc(N3CCOCC3)o2)S/C(=N\c2ccccc2)N1Cc1ccco1 408917671 ZPOUAVOVZUWANT-MONBMGCGSA-N 435.505 4.513 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=O)N([C@@H](C)CC)C2=O)cc1I 409010300 BWBKQTWNBIVPAE-KBVGCWLLSA-N 443.306 4.691 30 40 IJEB Cc1cc(/C=N\c2cccc(I)c2)c(C)n1NC(=O)c1ccccc1 409218358 UNGJBTGJHIZPCV-XKZIYDEJSA-N 443.288 4.844 30 40 IJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(SC)c3)C2=O)c1 409333538 UJOYCFTYDPNBJL-XDHOZWIPSA-N 440.546 4.648 30 40 IJEB Cc1cc(/N=C/c2cc(C)n(-c3ccc(S(N)(=O)=O)cc3)c2C)ccc1Br 1095485 HVYHDHWKFWTNNW-FSJBWODESA-N 446.370 4.563 30 40 IJEB Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 8837870 ULLRHXNXDZCJFN-DEOSSOPVSA-N 442.515 4.956 30 40 IJEB N#Cc1cccc(NC(=O)COC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c1 12619196 MCBREMVDBWIKGS-UHFFFAOYSA-N 440.381 4.511 30 40 IJEB C=CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)Nc1ccc(CC)cc1 14126809 FFDRWYYDHUGUMY-UHFFFAOYSA-N 436.581 4.953 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccccc3)cnn1[C@H]2c1ccc(F)cc1 44859125 LSBPREWKPCJAIC-QFIPXVFZSA-N 430.483 4.933 30 40 IJEB O=C1/C(=N/Nc2ccc([N+](=O)[O-])cc2)c2ccccc2N1Cc1cccc(C(F)(F)F)c1 100327156 JKVIUVOLYJKBGH-NHFJDJAPSA-N 440.381 4.977 30 40 IJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccccn2)cc1 102368708 YTCMKJVEEKPKAV-ZHHPLPSFSA-N 428.488 4.804 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102719535 JOQXVXYSLUWUFS-MOBKVPTQSA-N 446.503 4.915 30 40 IJEB C=CCN(c1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1)S(=O)(=O)c1ccccc1 224374376 VEYYXNIHSWDNEJ-UHFFFAOYSA-N 434.517 4.523 30 40 IJEB CCc1cccc2c(C=C3C(=O)c4ccccc4C3=O)cn(CC(=O)N3CCCCC3)c12 409123218 AOTNBLLNWLFHPG-UHFFFAOYSA-N 426.516 4.679 30 40 IJEB C=CCN1C(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OCC)c2)SC1=S 409210537 LEUDZBYTLMFVIW-GZTJUZNOSA-N 443.506 4.568 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(CC)CC)o1 1531312283 QJROZIFDYNRDSR-WQEJZQBCSA-N 445.361 4.994 30 40 IJEB C=CCOc1c(I)cc(CNc2ccc(OCC)cc2)cc1OC 2093577 ISQFJWAUHVTDHN-UHFFFAOYSA-N 439.293 4.875 30 40 IJEB CSc1nc(Oc2cc(C)cc(C(C)C)c2)cc(-n2nc(SC)c(C#N)c2N)n1 2182894 DEDLNETZMQOBDC-UHFFFAOYSA-N 426.571 4.784 30 40 IJEB Cc1ccc(N(CCC#N)C(=O)COC(=O)c2cc(-c3ccco3)nc3ccccc23)cc1 2620942 GMMQNSROZHMTHF-UHFFFAOYSA-N 439.471 4.907 30 40 IJEB CCOc1ccccc1[C@@H]1C(C(=O)Nc2ccccc2OC)=C(C)NC2=C1C(=O)CCC2 6197154 DTSPZVWKMIPAIQ-XMMPIXPASA-N 432.520 4.701 30 40 IJEB CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(F)cc2)s1 9110955 KTGYQRBXTKOOFB-AWEZNQCLSA-N 447.538 4.634 30 40 IJEB C=CCOc1ccc(/C=C(\Cl)c2nnc(C(=O)NCc3ccc(F)cc3)s2)cc1 12913748 UQPVXOUSORQIRP-PDGQHHTCSA-N 429.904 4.909 30 40 IJEB C=CCn1c(C)cc(C(=O)COC(=O)C[C@H](NC(=O)c2ccccc2)c2ccccc2)c1C 13163281 RVFYZZCNUPYKGU-DEOSSOPVSA-N 444.531 4.578 30 40 IJEB CCOCCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)S/C1=N\c1ccccc1 17299858 RNMFSXGIINYFAT-ISSOZRQYSA-N 433.533 4.823 30 40 IJEB COc1ccc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC 19315275 GEDUXSNWWVDHLN-HSZRJFAPSA-N 439.552 4.794 30 40 IJEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1cc([N+](=O)[O-])ccc1Cl 408741263 LBDCPLFYYIXEHZ-ZSOIEALJSA-N 438.690 4.902 30 40 IJEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OC(=O)c2ccccc2[N+](=O)[O-])cc1 408766432 QLONKGGBKLUZCE-ZHZULCJRSA-N 445.456 4.706 30 40 IJEB Cc1cc(/C=N\c2ccc(Cl)c(C(=O)O)c2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 408844893 DKCOZTXHTPDTTH-VROXFSQNSA-N 440.839 4.593 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N([C@H](C)c3ccccc3)C(C)=C2C(=O)OC)cc1OC 408891878 DNLLHZVASOWSKT-VKZJTJHYSA-N 433.504 4.694 30 40 IJEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)ccc1OCc1ccccc1 409085589 BURIHGXLVUYFJI-WSDLNYQXSA-N 427.258 4.777 30 40 IJEB N#Cc1ccsc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3257033 JKTCADUGSJAVGR-UHFFFAOYSA-N 446.410 4.573 30 40 IJEB CC(=O)c1ccc(NC(=O)[C@H](C)Sc2cc(C)c(C#N)c3nc4ccccc4n23)cc1 9438485 FULPYPUKDPCRQN-INIZCTEOSA-N 428.517 4.990 30 40 IJEB COc1cccc(/C=C2\Oc3cc(OS(=O)(=O)c4ccc(Cl)cc4)ccc3C2=O)c1 9485986 XBNQYXJVMREOFK-MTJSOVHGSA-N 442.876 4.733 30 40 IJEB C[C@@H](Sc1nc(-c2ccccc2F)n[nH]1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9788868 WMGQDPMIACCHQN-GFCCVEGCSA-N 441.557 4.932 30 40 IJEB Cc1c(Cl)cccc1N/N=C1\C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1 18276430 FFXWJVYVVQJHOD-DAFNUICNSA-N 433.855 4.776 30 40 IJEB O=C1NC(=Nc2ccccc2)S/C1=C\c1cn(Cc2ccc(C(=O)O)o2)c2ccccc12 408540888 CJWBJTIACVMLBE-MTJSOVHGSA-N 443.484 4.872 30 40 IJEB CCOc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OC)c(Br)c3)S2)cc1 1409395 JIJLJWOTVDDEPI-BOPFTXTBSA-N 433.327 4.748 30 40 IJEB COc1cc(/C=N/c2cc(C)cc(C)c2O)c(Br)c(Br)c1O 3141796 IIKVSPYVSWKCLC-FBCYGCLPSA-N 429.108 4.999 30 40 IJEB CC1=C(C(=O)Nc2ccc(F)cc2F)[C@H](c2ccc(N(C)C)cc2)C2=C(CCCC2=O)N1 8415384 VNBWKLGUGDUZCM-QHCPKHFHSA-N 437.490 4.637 30 40 IJEB COC(=O)c1ccc([C@@H]2C3=C(C[C@H](c4ccc(OC)cc4)CC3=O)Nc3onc(C)c32)cc1 8990474 JGMPWZVKYWJRFY-MBSDFSHPSA-N 444.487 4.736 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(C)cc(C)c2)nc2sc3c(c2c1=O)CCCC3 13751833 JMFSPCQFCMPWFQ-UHFFFAOYSA-N 439.606 4.870 30 40 IJEB COc1cccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2c2ccccn2)c1 102725837 NGSKNEKJAZTDRV-AYWGPLOBSA-N 444.487 4.504 30 40 IJEB Cc1cccc(/N=C2/NC(=O)/C(=C/c3ccccc3I)S2)c1C 107993246 LVNXGZPSBPBLKQ-YBEGLDIGSA-N 434.302 4.800 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OCC)cc3)NC2=O)cc1OC 408951290 IOGUULAEOYNHKX-CPNJWEJPSA-N 442.924 4.651 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(O[C@@H](C)CC)cc1 409297537 WXCAUQYRIMQJRB-AWEZNQCLSA-N 428.330 4.781 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cn(CC)c2ccccc12 1531342913 OZWWPPRZWRQHTG-ZMOGYAJESA-N 437.341 4.968 30 40 IJEB Cc1ccc(S(=O)(=O)Oc2ccc3cc(Br)ccc3c2C[C@H]2CO2)cc1 1710616 WUGNDDVDHADDAL-INIZCTEOSA-N 433.323 4.620 30 40 IJEB CCOc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3Cl)C(=O)N2CC)cc1 9850352 CGHNGYQJLKBNAJ-GLEDVZQVSA-N 431.945 4.719 30 40 IJEB C=CCn1c(C)cc(C(=O)CSc2nnc(COc3ccccc3Cl)n2C)c1C 13112932 PKJCFGBFMDGVAG-UHFFFAOYSA-N 430.961 4.627 30 40 IJEB C=CCN(C(=O)CSc1nnc(-c2ccco2)n1C)c1nc(-c2ccccc2)cs1 13134987 WMKRJUMZJLYGLI-UHFFFAOYSA-N 437.550 4.510 30 40 IJEB CN1C(=O)/C(=C\c2cccn2-c2ccccc2)S/C1=N\c1ccc(N2CCOCC2)cc1 13286295 KCSSYSHFGDUCOO-LVCNHQDNSA-N 444.560 4.548 30 40 IJEB COc1ccc([C@@H]2C(C(C)=O)=C(C)Oc3ncn4nc(-c5ccccc5Cl)nc4c32)cc1 13574674 YCCAOZZFNNRGCX-HXUWFJFHSA-N 446.894 4.841 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(C(=O)[C@@H]2C[C@@H]2C)CC1 72345217 MYPDFLORISFIOU-WMZHIEFXSA-N 434.555 4.602 30 40 IJEB O=C1C(=O)N(C[C@H]2CCCO2)[C@@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Cl)cc1 102647154 WOPTWPFWTIOJOD-DWEDTRNSSA-N 432.303 4.594 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)cc2)no1 102697558 JMEKKGMBZSPFDF-GHNGSUTGSA-N 429.259 4.916 30 40 IJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2cc(C)on2)c1 102713052 IONJKZFYHXXRPP-MOBKVPTQSA-N 432.476 4.707 30 40 IJEB N#Cc1ccccc1CO/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)c(Cl)c1 408593549 BFKZXGDEOJLHIR-UVHMKAGCSA-N 437.858 4.919 30 40 IJEB O=S(=O)(N/N=C/c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1)c1ccccc1 408884385 WXOREECJIZIZHB-YDZHTSKRSA-N 435.332 4.885 30 40 IJEB COc1ccccc1/C=N/n1c(-c2ccc(Br)cc2)nc2ccccc2c1=O 3019188 IQGPKSZSGKUWEB-ZVHZXABRSA-N 434.293 4.717 30 40 IJEB CC(=O)Nc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 9592386 HJIXWMUMOHBJLH-NRFANRHFSA-N 442.519 4.737 30 40 IJEB C=CCn1c(SCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)nnc1-c1ccoc1C 9820537 RISFKFZGGYPMBG-UHFFFAOYSA-N 448.552 4.566 30 40 IJEB CC(C)(C)c1cc(CCC(=O)OCC(=O)NC2(C#N)CCCCC2)cc(C(C)(C)C)c1O 12568054 VOQZDGUPLFWNAM-UHFFFAOYSA-N 442.600 4.806 30 40 IJEB N#Cc1cccnc1Sc1nnc(CN2CCCCC2)n1-c1ccccc1C(F)(F)F 12748666 VOVCBTBXLGUOSY-UHFFFAOYSA-N 444.486 4.690 30 40 IJEB CC1(C)Cc2c(sc3nc(N/N=C\c4ccccc4)n(-c4ccccc4)c(=O)c23)CO1 31934185 SZWMQLHQTUSPOC-QFEZKATASA-N 430.533 4.745 30 40 IJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)c(OC)c1OC 100638559 DVILAGRDGAFAEG-HXUWFJFHSA-N 445.515 4.650 30 40 IJEB COCc1cc(C)nc(N/N=C/c2ccc(OCC(C)C)c(Br)c2)c1C#N 408603502 RJQKAUIFPIYNRM-AUEPDCJTSA-N 431.334 4.651 30 40 IJEB Cc1cc(/C=C2\SC(=Nc3ccccc3)N(C)C2=O)c(C)n1NC(=O)c1ccccc1 409210904 MCHULYCLHSOJAQ-AQAUNXFGSA-N 430.533 4.723 30 40 IJEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Br)ccc1O 409282198 PBJNEGWYQPCDQN-UHFFFAOYSA-N 426.314 4.795 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(CC)c1C 409320430 BEXVCKDPXVATCB-ZDUSSCGKSA-N 429.362 4.993 30 40 IJEB C[C@H](C(=O)O)n1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 409401757 FIRBYGWONPBYEB-QGZVFWFLSA-N 436.471 4.546 30 40 IJEB Cc1nc(SCC(=O)N[C@@H](c2ccc3c(c2)OCCCO3)C(C)C)c(C#N)c(C)c1C 8728019 GHOPJKULZCXZPJ-HSZRJFAPSA-N 439.581 4.645 30 40 IJEB CCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2)s1 9088834 BJEQTGXVDHFZGM-OAHLLOKOSA-N 443.575 4.885 30 40 IJEB COc1cccc([C@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c1OC 9530635 NHQPWTGVZKVFSU-OYHNWAKOSA-N 432.476 4.664 30 40 IJEB CC1=C(C(=O)OC(C)C)[C@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19643504 ZHJYQTXRGPQHTK-DFBJGRDBSA-N 445.515 4.729 30 40 IJEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1cn(-c2ccccc2)nc1-c1ccccc1 32526290 PGFAKYRFEUCOQY-HXUWFJFHSA-N 436.515 4.837 30 40 IJEB CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 96294916 VZUXUDFACAQOEH-HSZRJFAPSA-N 429.520 4.675 30 40 IJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl)[C@H]1C=C[C@H]2C1 104030677 ZCYNUQLVXOWOMQ-MVJWLWTASA-N 441.314 4.713 30 40 IJEB C=CCOC(=O)c1cc([N+](=O)[O-])cc2nc(-c3ccc(OC)c(Br)c3)oc12 226237014 SBCGXRZJLWLMIY-UHFFFAOYSA-N 433.214 4.517 30 40 IJEB COc1cc(Cl)cc(C=Nn2c(O)nc3ccccc3c2=O)c1OCc1cccc(C)c1 409355685 DFRYHPMHUAIWSI-UHFFFAOYSA-N 449.894 4.534 30 40 IJEB CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1 2300501 CWXXSXSKGKICTR-UHFFFAOYSA-N 428.602 4.623 30 40 IJEB biogenic,in-vitro C=CCn1c(SCC(=O)c2c(C)[nH]c(C)c2C(=O)OCC)nnc1C1CCCCC1 2636678 REUVMWGLZRIERE-UHFFFAOYSA-N 430.574 4.608 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2C)nc2sc3c(c2c1=O)CCCC3 8453195 KHBUYZUOTFLOSZ-UHFFFAOYSA-N 425.579 4.562 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 9019774 DWIRDYQOZJDEMO-GMAHTHKFSA-N 449.547 4.750 30 40 IJEB C/C(=N\OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1)c1ccccc1 9272372 HWQAPESPHLNXFR-UJXSPMJHSA-N 430.895 4.873 30 40 IJEB N#Cc1ccc(NC(=O)COCC(=O)Nc2ccc(OCCC3CCCCC3)cc2)cc1 9762330 NPKAIFMQRHIRMA-UHFFFAOYSA-N 435.524 4.501 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)C1CCCCC1 13729505 IEKUDGBFZAHILA-UHFFFAOYSA-N 430.570 4.651 30 40 IJEB O=C(O)c1cc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)ccc1Cl 27501334 HBTGQQGYIPGKOY-AWQFTUOYSA-N 430.760 4.561 30 40 IJEB COc1ccc(C(=O)C2=CN(c3ccc(C)c(C)c3)c3ccccc3S2(=O)=O)cc1OC 32984472 OAXSUBKMWTTXFN-UHFFFAOYSA-N 449.528 4.970 30 40 IJEB O=C(Nc1cccc(C#Cc2ccccn2)c1)c1ccc(-n2cc(Br)cn2)cc1 40086666 OKXDLQSJCMXLSG-UHFFFAOYSA-N 443.304 4.682 30 40 IJEB CCCCCCCNC(=O)CCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1 59211785 GHXJDDZPSBWKHB-UHFFFAOYSA-N 449.639 4.787 30 40 IJEB O=C(Nc1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccccc1 108815643 OJLNXAAEXYWCPP-UHFFFAOYSA-N 440.290 4.805 30 40 IJEB COC(=O)/C=C\C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118925306 AQYUDBVIVLGHDD-JZZXTWBKSA-N 430.585 4.875 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3)c2)cc1 408602979 DPENBCVYUPCFOX-UHFFFAOYSA-N 436.533 4.921 30 40 IJEB CCN1C(=O)/C(=C\c2cc(Cl)cc([N+](=O)[O-])c2O)S/C1=N/c1ccc(OC)cc1 409249139 JOCUMOHBXSXCNH-IQLOBFSESA-N 433.873 4.586 30 40 IJEB Cc1ccc(S(=O)(=O)Oc2ccc3cc(Br)ccc3c2C[C@@H]2CO2)cc1 5047652 WUGNDDVDHADDAL-MRXNPFEDSA-N 433.323 4.620 30 40 IJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9353848 LQVKOKGJLPCSSW-QHCPKHFHSA-N 446.478 4.788 30 40 IJEB C=CCNC(=O)CN1C(=O)c2ccccc2[C@H]1c1c(-c2ccccc2)n(C)c2ccccc12 9526132 GAMWJJAJELMOAH-MHZLTWQESA-N 435.527 4.693 30 40 IJEB C[C@@H]1CCc2c(sc(NC(=O)CSc3nc(C4CC4)n(-c4ccccc4)n3)c2C#N)C1 12568115 YEKLSJLGYRPIJQ-CQSZACIVSA-N 449.605 4.933 30 40 IJEB N#Cc1ccccc1Sc1ccccc1C(=O)NC[C@@H](c1cccs1)N1CCOCC1 12793023 KIWVQICPVIAYFG-FQEVSTJZSA-N 449.601 4.574 30 40 IJEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1OC 97946016 NBOTZDIQEWRAIS-AQTBWJFISA-N 437.583 4.720 30 40 IJEB CCOc1ccc(S(=O)(=O)/N=C2/C=C(Nc3ccccc3C)C(=O)c3ccccc32)cc1 100822283 MFUFQGTVAUINKZ-VYIQYICTSA-N 446.528 4.764 30 40 IJEB Cc1ccc(C(=O)N2N=C(C(F)(F)C(F)(F)C(F)(F)F)C[C@@]2(O)C(C)(C)C)cc1 408920874 LILGQZVYLCAXTE-OAHLLOKOSA-N 428.348 4.765 30 40 IJEB C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc(F)cc3)c(Br)c2)C1=O 409048265 SDFDBZNVUKBEKP-WOJGMQOQSA-N 446.297 4.837 30 40 IJEB CCOc1ccc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1I 409107639 SQWCSAWHLNSRBN-ODCIPOBUSA-N 435.187 4.550 30 40 IJEB COc1ccc([C@@H]2C=C(c3ccc(Cl)cc3)N=C3NC(/N=C(\O)c4ccco4)=NN32)cc1 2256412 JHTUXROTLUAUMK-IBGZPJMESA-N 447.882 4.574 30 40 IJEB CC(C)(C)OC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(Br)cc1)C2=O 9486747 XMSKRBXKPBYLFE-ZDLGFXPLSA-N 431.282 4.786 30 40 IJEB Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(C#N)c(Cl)c4)CC3)c2c1C 11167878 ZFFFFPLEMYBBMT-UHFFFAOYSA-N 425.945 4.688 30 40 IJEB O=C1N/C(=N/c2ccccc2Cl)S/C1=C/c1cccc(I)c1 13476538 QHKCYKRVSRLDQT-NTEUORMPSA-N 440.693 4.836 30 40 IJEB O=S(=O)(Nc1ncccn1)c1ccc(/N=C/c2c3ccccc3nc3ccccc23)cc1 17130864 RUOZKQJWZHJYMO-JVWAILMASA-N 439.500 4.729 30 40 IJEB COc1ccc(CN/N=C/c2cc(C)n(-c3ccc([N+](=O)[O-])cc3Cl)c2C)cc1OC 20196739 GKOSSIVSVFYRJQ-DHRITJCHSA-N 442.903 4.797 30 40 IJEB C=CCn1c(SCc2occc2C(=O)OC)nc2scc(-c3ccccc3)c2c1=O 24039670 BSQUDKCXWXGIFC-UHFFFAOYSA-N 438.530 4.983 30 40 IJEB CC(C)c1ccc(-c2nc(C(=O)N3CCN(Cc4ccc(C#N)cc4)CC3)cs2)cc1 24837270 PICDXAOAURHFBQ-UHFFFAOYSA-N 430.577 4.763 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(Cl)cc2)cc1F 26459051 RMEXJMUVHJDQLZ-HXUWFJFHSA-N 441.842 4.859 30 40 IJEB N#Cc1ccc(OCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@H]2c2ccco2)cc1 34860981 QLFZWAUCSFNVLC-NFBJIWEOSA-N 427.460 4.946 30 40 IJEB Cc1c(C#N)c(NC(=O)CN(C)Cc2nc3ccccc3s2)n(Cc2ccccc2)c1C 57286425 GGZYGNGCVFJKGW-UHFFFAOYSA-N 443.576 4.705 30 40 IJEB N#CC1(NC(=O)CNc2ccc(NC(=O)c3ccco3)cc2C(F)(F)F)CCCCCC1 70017474 UHISLBQIGBGBBG-UHFFFAOYSA-N 448.445 4.695 30 40 IJEB Cc1c(Cl)cccc1NC(=O)C[C@H]1S/C(=N/c2nc3ccccc3s2)N(C)C1=O 101649691 UZUDIJGDOQQCSV-CLXZYQIKSA-N 444.969 4.848 30 40 IJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1ccc(C)cc1 408891576 SRAKXWZIMXGLFN-PCLIKHOPSA-N 438.549 4.594 30 40 IJEB C=CCc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1OCc1ccc(F)cc1 408914566 YLOAUGUUOSVDDY-ZMFRSBBQSA-N 436.443 4.891 30 40 IJEB N#Cc1ccc(CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1 3338761 BCUOCXGKTJMCGB-UHFFFAOYSA-N 426.501 4.886 30 40 IJEB N#Cc1ccc(-c2cccnc2)nc1SCC(=O)Nc1ccc(Br)cc1 8986553 VDSWQRPDPCHACM-UHFFFAOYSA-N 425.311 4.509 30 40 IJEB C=CCn1c(SCC(=O)c2ccc(OC)c(OC)c2)nnc1-c1ccc(Cl)cc1 9303064 CALMRZDJWNLGAI-UHFFFAOYSA-N 429.929 4.777 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(F)c2)cc1Cl 9463109 GUIUWZXUSKVODN-FQEVSTJZSA-N 438.842 4.666 30 40 IJEB C[C@@H](c1nnc(SCCOc2ccc(C#N)cc2)n1-c1ccccc1)N1CCCCC1 11212332 BIJBDWHLHMXBHL-IBGZPJMESA-N 433.581 4.857 30 40 IJEB COc1ccc([C@@H]2CC(=O)N(c3ccc(Cl)cc3)C3=C2C(=O)CCC3)c(OC)c1OC 13567857 WVLSJPDAOWLVNF-KRWDZBQOSA-N 441.911 4.893 30 40 IJEB CC/N=c1\scc(-c2cccc(Br)c2)n1/N=C/c1ccc2c(c1)OCCO2 15980880 MKWBTDQEHLBTKK-LDYSMASRSA-N 444.354 4.553 30 40 IJEB CCOc1cc(/C=N/NCc2ccccc2OC)ccc1OCc1ccc([N+](=O)[O-])cc1 20761634 QFBWQFOJFALROO-MFKUBSTISA-N 435.480 4.705 30 40 IJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccccc3)ccc2O1 102643002 GFGDSWNXNSYHBE-CRJQIMHWSA-N 439.511 4.674 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)SC1=S 408577141 RLAXRTXUJQNTGW-MOSHPQCFSA-N 438.574 4.708 30 40 IJEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1ccc(Cl)c(Cl)c1 408587386 FQOZJJGCJKIXIO-QYRXPAGLSA-N 442.346 4.932 30 40 IJEB N#Cc1nc(COc2ccccc2Cl)oc1N1CCN(c2cccc(Cl)c2)CC1 646645 MDWUFKLFEAVOEZ-UHFFFAOYSA-N 429.307 4.759 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 9339623 ZOFSXIBXQVKLGO-QFIPXVFZSA-N 444.443 4.695 30 40 IJEB CCc1ccc(-c2n[nH]c(SCC(=O)Nc3sc4c(c3C#N)CCCCC4)n2)cc1 13146177 HSYGAQOHNFHHCB-UHFFFAOYSA-N 437.594 4.967 30 40 IJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@@H](C)C3)C1=O)cn2C 13654256 VKYHRZAQGUHHKK-DSEYXONGSA-N 446.547 4.987 30 40 IJEB O=C(O)c1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)cc1 33960872 XXOIPFXWTSHBCY-BUVRLJJBSA-N 425.452 4.503 30 40 IJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1cc(F)ccc1C 35131689 UOFJXEOLCJXXED-UHFFFAOYSA-N 440.544 4.838 30 40 IJEB COc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cc1Cl 38653651 DLDHULXUDGZPNS-UHFFFAOYSA-N 438.890 4.763 30 40 IJEB C=CCOc1ccc(/C=C2\SC(=O)N(CNc3ccc(OCC)cc3)C2=O)cc1OC 96581057 WCKUSNZLPQZMGV-STZFKDTASA-N 440.521 4.765 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2cccc(Cl)c2)cc1C 102798411 OODROGNURHHGIF-SELCWUDQSA-N 440.908 4.740 30 40 IJEB O=C(CSc1cccc(/N=C/c2cccnc2Cl)c1)Nc1ccc2c(c1)OCO2 215723493 HQQFYSFDGRRBOA-BHGWPJFGSA-N 425.897 4.945 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)cc1 218527421 NTXJAWSAEFZWKP-UHFFFAOYSA-N 448.972 4.722 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)c2cccnc2)CC1 257316154 VEJDLEWPUWHNQY-UHFFFAOYSA-N 445.588 4.577 30 40 IJEB Cc1ccc(/N=N\c2ccc(N=C[C@H]3C(=O)NC(=O)N([C@H]4C[C@H]5CC[C@H]4C5)C3=O)cc2)cc1 408534502 MEGSVSMJSUAJHM-BWOVIVADSA-N 443.507 4.996 30 40 IJEB CCOc1ccc(NC(=O)COc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)cc1 408575449 LKWSDTILJRIUPH-UHFFFAOYSA-N 427.456 4.565 30 40 IJEB C#CCOc1c(Br)cc(Br)cc1CNc1cccc(C(=O)O)c1 408606310 IGUWYSIPIJZPFC-UHFFFAOYSA-N 439.103 4.534 30 40 IJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(OC)cc3OC)S2)cc1 408757342 YSCJJBWGHCPCHR-ZDLGFXPLSA-N 447.354 4.920 30 40 IJEB Cc1ccc(NC(=O)COc2ccccc2/C=N/Nc2ccc(C(F)(F)F)cn2)cc1 409097253 LXXQVNLJFTVXFZ-KKMKTNMSSA-N 428.414 4.872 30 40 IJEB COc1ccc(NC(=O)CCSc2nc3c(c(C(F)(F)F)c2C#N)CCCC3)cc1 9422433 CVHPMWFVLSDHER-UHFFFAOYSA-N 435.471 4.980 30 40 IJEB Cc1cccc(C)c1NC(=O)C[C@H]1S/C(=N\N=C\c2ccc(Cl)cc2Cl)NC1=O 9561677 NNWOKOJFONKJTG-GENGVREBSA-N 449.363 4.561 30 40 IJEB Cc1ccc(-n2c(S[C@H](C)C(=O)NC3(C#N)CCCCC3)nc3ccccc3c2=O)cc1 10442372 QMBSNPKPJQJHNA-GOSISDBHSA-N 446.576 4.517 30 40 IJEB C=CCOc1ccc([C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC 13995289 AVTLTLYEZKAWIM-KSFYIVLOSA-N 435.549 4.917 30 40 IJEB CCOc1cc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc(Br)c1OC 57622578 YOWGJOTWAWEQJO-RGVLZGJSSA-N 433.331 4.660 30 40 IJEB C[C@]12CC[C@H]3[C@@H](CCC4=C/C(=N/OCC(=O)NCc5ccco5)CC[C@@]43C)[C@@H]1CC[C@H]2O 59485700 VUKILELVYWEYTE-RSPWMQMNSA-N 440.584 4.592 30 40 IJEB COc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc(OC)c1O 59567000 PETMFXYVNYAKES-ZSOIEALJSA-N 425.293 4.608 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(OC)cc5)[C@H](C)C4)[C@H]3C[C@H]12 61992873 NXYQZNKEFFIDPK-FJKKEWJSSA-N 438.612 4.520 30 40 IJEB biogenic CCOC(=O)c1c(-c2ccc(OC)cc2)csc1NC=C1C(=O)CC(C)(C)CC1=O 101021810 UQAMVXNBRQWSAN-UHFFFAOYSA-N 427.522 4.854 30 40 IJEB O=C(O)/C=C1/S/C(=N/C2CCCCC2)N(CCc2c[nH]c3ccc(Cl)cc23)C1=O 101379722 UERFZPHZPSBKCV-JTNUTMTLSA-N 431.945 4.596 30 40 IJEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccc(Cl)cc1 223360634 HVWDWOQHXBHANS-VWLOTQADSA-N 432.951 4.955 30 40 IJEB COc1cc([N+](=O)[O-])ccc1-n1c(C)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c1C 409071140 DZXOXQVPERFDQC-KIBLKLHPSA-N 433.390 4.871 30 40 IJEB COc1ccc(C(=O)Oc2ccccc2C=Nn2c(C(C)C)nc3ccccc3c2=O)cc1 409128554 PMGUXUPEGMBJIM-UHFFFAOYSA-N 441.487 4.630 30 40 IJEB O=c1c2cc(Br)ccc2nc(C2CCCCC2)n1N=Cc1ccccc1O 409315790 KPNCELRAJRDOMB-UHFFFAOYSA-N 426.314 4.795 30 40 IJEB O=[N+]([O-])c1cccc(/C=N/OCc2ccc(CO/N=C/c3cccc([N+](=O)[O-])c3)cc2)c1 3413581 SDWMBQQPYWTEEY-RNIAWFEPSA-N 434.408 4.604 30 40 IJEB CN(C)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccc(C(C)(C)C)cc3)n2)cc1 9019184 VZNDRRUAFCOHEY-OEAKJJBVSA-N 442.610 4.804 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(OC)cc2)cc1 16734393 SSRKXAOGMXSOEG-HSZRJFAPSA-N 445.471 4.632 30 40 IJEB N#Cc1c(N)nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2c1-c1ccccc1 19804946 YNIRBVKKTBBNDV-UHFFFAOYSA-N 449.333 4.993 30 40 IJEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2)cc1)c1ccc(Br)o1 21487069 WGICVQUXBRLFJA-RGVLZGJSSA-N 430.214 4.616 30 40 IJEB O=C(/N=C1/N=C2C=CC(Cl)=CN2Cc2ccccc21)c1cccc(Br)c1 102660546 UQBBVLOHGUMVFC-LYBHJNIJSA-N 426.701 4.900 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccccc3C)c2)cc1 408619879 ODJUTOPHNKSWOK-UHFFFAOYSA-N 436.533 4.921 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@H]2c2cccc(Cl)c2)cc1C 9275753 HANFVKCEVNJZDM-SFHVURJKSA-N 440.908 4.896 30 40 IJEB C=CCOc1ccc([C@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC 13995295 AVTLTLYEZKAWIM-OPAMFIHVSA-N 435.549 4.917 30 40 IJEB CCCOc1ccc(C(F)(F)F)cc1NC(=O)C1CCN(c2ccc(C#N)cn2)CC1 24764901 FVKGABFQWKEZGU-UHFFFAOYSA-N 432.446 4.616 30 40 IJEB CC(C)c1nc2cc(NC(=O)C3CCN(c4oc(-c5ccco5)nc4C#N)CC3)ccc2o1 25302549 JOXCPLRVAQMJLJ-UHFFFAOYSA-N 445.479 4.926 30 40 IJEB COc1ccc(/N=C\c2cc(Br)cc(I)c2O)cc1 59426325 KJMVGQPYHHTMGU-IUXPMGMMSA-N 432.055 4.519 30 40 IJEB COc1ccc(/N=C2/C(=O)N(CN3CCC(C)CC3)c3ccc(Br)cc32)cc1 100346779 QMOQTGFTSMUNDS-DARPEHSRSA-N 442.357 4.615 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccs2)cc1 102863604 VGOGAANWEATFLC-SELCWUDQSA-N 440.546 4.846 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2ccccc2)cc1OC 104093245 IDVCDEYAMYUPJG-ZHHPLPSFSA-N 429.472 4.639 30 40 IJEB CCNC(=S)N/N=C/c1c(C)n(Cc2ccc(Br)cc2)c2ccccc12 109031865 GQTWYYCRABFWPT-FSJBWODESA-N 429.387 4.578 30 40 IJEB C=CCN(Cc1ccc(C(=O)N2c3ccccc3C[C@@H]2C)cc1)S(=O)(=O)c1ccccc1 224473645 NREQCIBICUJGCI-FQEVSTJZSA-N 446.572 4.655 30 40 IJEB Cc1ccc(/C(Cc2ccc([N+](=O)[O-])cc2)=N\OC(=O)c2ccc([N+](=O)[O-])cc2)c(C)c1 408722377 HYZGYYQQHQIVPB-GYHWCHFESA-N 433.420 4.924 30 40 IJEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccc(OCC)cc3)C(=S)N2C)cc1OCC 409035089 IURQZEPLOWITIX-HKWRFOASSA-N 438.549 4.653 30 40 IJEB CCCN1C(=O)/C(=C/c2ccccc2OCC(=O)OC)S/C1=N/c1ccc(Cl)cc1 409078583 IKIHJCFASJVIKX-ZOVWXIRQSA-N 444.940 4.906 30 40 IJEB O=c1c2ccccc2nc(-c2cccc(C(F)(F)F)c2)n1N=Cc1ccc2c(c1)OCO2 409297375 WJSLDCNXEHNLQP-UHFFFAOYSA-N 437.377 4.693 30 40 IJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2ccccc2)cc1OC 1413332 CSPTUEAIJSNELC-JOCHJYFZSA-N 449.528 4.586 30 40 IJEB C[C@@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)S(=O)(=O)c2ccc(Cl)cc2)C1 2377233 OBMUGOJDEREXAV-QRWLVFNGSA-N 440.956 4.558 30 40 IJEB COC(=O)C1=NN(c2ccccc2C)[C@@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 2384482 LJOMXDWIGKEMBY-JOCHJYFZSA-N 439.562 4.720 30 40 IJEB COc1ccc(Nc2nc(N/N=C/c3ccccc3O)nc(Nc3ccccc3)n2)cc1 8872772 TZBDAIDEGKNHJW-BUVRLJJBSA-N 427.468 4.519 30 40 IJEB N#CCc1nc(-c2cc3cc(Br)cc(Br)c3oc2=O)cs1 9349091 XUGMDCYMSJAYNS-UHFFFAOYSA-N 426.089 4.508 30 40 IJEB CCc1cc(SCC(=O)N2CCCc3ccccc32)n2c(nc3ccccc32)c1C#N 13097565 MZWAFWSIRVGPQW-UHFFFAOYSA-N 426.545 4.993 30 40 IJEB COc1ccc2[nH]c3c(=O)n(/N=C/[C@@H](C)Cc4ccc(C(C)(C)C)cc4)c(O)nc3c2c1 13773906 HAINSANGAJRNQK-IXORVSQSSA-N 432.524 4.602 30 40 IJEB C=CCn1c(COc2cccc(C(F)(F)F)c2)nnc1SCC(=O)Nc1ccccc1 14119781 RMBJTKRTAWAYCQ-UHFFFAOYSA-N 448.470 4.793 30 40 IJEB Cc1cc(C)c2nc(N3C(=O)C(O)=C(C(=O)c4ccc(C)o4)[C@@H]3c3cccnc3)sc2c1 26842602 AMZJYSOQIVMMPO-FQEVSTJZSA-N 445.500 4.992 30 40 IJEB C=CCn1c(-c2ccc(Br)cc2)cnc1SCC(=O)Nc1nccs1 44085775 DVKQMRSWWGQQFF-UHFFFAOYSA-N 435.372 4.686 30 40 IJEB C/C(=N\N=C1\S[C@H](CC(=O)O)C(=O)N1c1ccccc1)C12CC3CC(CC(C3)C1)C2 72433977 ZNMSRRSGWAGBJK-YSXDZBGNSA-N 425.554 4.558 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 102859567 DNLDFYXATMFMGW-WOOAAIBNSA-N 449.488 4.603 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 104215076 JPJXQUVUDZEKHH-NHFXJNLRSA-N 447.362 4.675 30 40 IJEB C=C(C)Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2sc3c(c2c1=O)CCCC3 909641 MNAHKZRMFDWMDR-UHFFFAOYSA-N 443.569 4.783 30 40 IJEB CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 2055454 VAZSHEYIAPSDBL-JOCHJYFZSA-N 427.541 4.651 30 40 IJEB COc1cc(/C=C2\S/C(=N\c3ccccc3C(F)(F)F)NC2=O)cc(OC)c1OC 2429034 XQOSNPHOADXSAE-YBEGLDIGSA-N 438.427 4.623 30 40 IJEB Cn1ncc(/N=C/c2ccc(COc3ccc(Cl)cc3)o2)c1C(=O)NCc1ccco1 2798223 ZAEVFYAXOOXJOT-WYMPLXKRSA-N 438.871 4.519 30 40 IJEB N#CCCN(C(=O)COC(=O)c1ccccc1OCc1ccc(F)cc1)c1ccccc1 3264478 IBIOXQLJBUPRIE-UHFFFAOYSA-N 432.451 4.508 30 40 IJEB C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2CC=C)cc1OCC 12062916 FVEYWLYVTDHGAB-HSZRJFAPSA-N 431.488 4.796 30 40 IJEB S=C(N/N=C\c1c[nH]c2ccc(Br)cc12)NC12CC3CC(CC(C3)C1)C2 104099014 VBXZOWFQIIWSGX-KSEXSDGBSA-N 431.403 4.697 30 40 IJEB C=CCn1c(CCCC)nnc1SCC(=O)Nc1c(C)cc(Br)cc1C 408560446 IBAGHAGJLMRRKE-UHFFFAOYSA-N 437.407 4.917 30 40 IJEB C=CCNC(=O)c1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccccc2Cl)c1 3611175 IBJUCNITXQUDNP-UHFFFAOYSA-N 440.952 4.651 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@H]2c2ccccc2F)cc1 9086070 DVJKDWLCVKAOIF-NRFANRHFSA-N 431.419 4.615 30 40 IJEB CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)/C1=N\Nc1ccccc1 12285339 UESNBZQSBJQYBV-QJOMJCCJSA-N 440.326 4.763 30 40 IJEB COc1ccc(Cl)cc1C(=O)C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1 13726776 FRHZSGAXZJUFHT-LJQANCHMSA-N 440.908 4.584 30 40 IJEB CC(C)(C)c1ncc(-c2ccncc2)c(C2CCN(C(=O)c3ccc(C#N)cc3)CC2)n1 13996968 MQPKKJMRVFWSKC-UHFFFAOYSA-N 425.536 4.728 30 40 IJEB FC(F)(F)C(F)(F)c1nc(C(F)(F)C(F)(F)F)nc(C(F)(F)C(F)(F)F)n1 95676804 MQBPAXAOMVELQG-UHFFFAOYSA-N 435.090 4.834 30 40 IJEB in-vitro COc1cc(C#N)cc(Br)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408600730 FRGBAXYTUGZCQV-UHFFFAOYSA-N 430.085 4.654 30 40 IJEB CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(C(=O)OCC)cc3)c2C)C(=O)N1CC 408788158 BNBNCCKAESAUQU-YKQZMZHDSA-N 425.554 4.583 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCCC3 641521 QAEWQOUTYAMMFS-UHFFFAOYSA-N 445.997 4.907 30 40 IJEB C=C(C)Cc1c(O[C@H](C)C(=O)OC)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13 8764636 FHVZFWSXEQUBRJ-OAHLLOKOSA-N 426.472 4.651 30 40 IJEB biogenic C=CCOc1cccc([C@@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cccc(C)n2)c1 8845988 KCYVQNJVRCPHOS-HSZRJFAPSA-N 442.446 4.950 30 40 IJEB Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1 21487049 SJIDOHSWBKIHKU-WSDLNYQXSA-N 432.396 4.703 30 40 IJEB COc1ccc([C@H]2/C(=C(/O)c3ccccc3)C(=O)C(=O)N2c2ccc(C(C)=O)cc2)cc1 100342951 JDMVZAGZZJSUHH-FEYWKWKCSA-N 427.456 4.524 30 40 IJEB COCCN1C2=C(C(=O)CCC2)C(c2ccc(OC(C)C)c(OC)c2)C2=C1CCCC2=O 408892899 AFPYLDOPXGIWTO-UHFFFAOYSA-N 439.552 4.542 30 40 IJEB C=CCOc1ccccc1C=Nn1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 409276156 OGNVSRUJZWWCAO-UHFFFAOYSA-N 440.341 4.904 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2C)nnc1-c1cc2ccccc2o1 409339254 GEHBKUUAAIFNHC-UHFFFAOYSA-N 449.492 4.825 30 40 IJEB C=C(C)COc1ccccc1/C=C1\N=C(c2ccc(I)cc2)OC1=O 651610 QEDQIVYBAKICKW-BOPFTXTBSA-N 445.256 4.591 30 40 IJEB CCCCCCCNC(=O)c1c(N)n(-c2cccc(OC)c2)c2nc3ccccc3nc12 2366397 CDTRCBLHDNBDOY-UHFFFAOYSA-N 431.540 4.865 30 40 IJEB COc1ccc(CN/C(S)=C(/C(=O)c2cc(C)c(C)cc2C)[n+]2cccc(C)c2)cc1 3335871 HIFSZCDBRWWTBI-UHFFFAOYSA-O 433.597 4.945 30 40 IJEB N#Cc1ccc(NC(=O)CSc2nnc(-c3ccncc3)n2-c2ccc(Cl)cc2)cc1 3348081 QLWHABZDJNTSQZ-UHFFFAOYSA-N 446.923 4.585 30 40 IJEB CCN(CC)c1nc(N/N=C/c2c(O)ccc3ccccc23)nc(Nc2ccccc2)n1 8715912 FJMMTTSCQBKPGC-PCLIKHOPSA-N 427.512 4.766 30 40 IJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OCC)cc2)S/C1=N\c1ccc(Cl)cc1 9601458 WKYMPHHJPZOWPK-IPQBESIJSA-N 443.956 4.885 30 40 IJEB CCCNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1OC 20503204 DGZGJXNPZDARCR-SANMLTNESA-N 447.579 4.838 30 40 IJEB Cc1cc(C(=O)CSc2nc(N)cc(N)c2C#N)c(C)n1-c1cccc(C(F)(F)F)c1 48264773 HWEDLQDYSPGCIH-UHFFFAOYSA-N 445.470 4.519 30 40 IJEB C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCO[C@@H](c4ccccc4)C3)c(=O)oc2c1 62001373 WESAQTPLXOWFLX-RUZDIDTESA-N 447.531 4.589 30 40 IJEB biogenic CN(C(=O)c1cccc(C(=O)NCC#Cc2ccc(C(F)(F)F)cc2)c1)c1ccccc1 78992255 JLDAQIGBBLOEJN-UHFFFAOYSA-N 436.433 4.764 30 40 IJEB COc1cc([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3-c2cccc(C)c2)cc(OC)c1O 102157189 JTMUJNCYFQNFQV-HSZRJFAPSA-N 445.519 4.776 30 40 IJEB CCOC(=O)CCc1c(C)c(C#N)c2[nH]c3ccccc3n2/c1=N/c1ccc(Cl)cc1 102594407 CDTLWXJRTGGWRW-SLEBQGDGSA-N 432.911 4.982 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C(\N=N/c2ccccc2)c2nc3ccccc3[nH]2)c([N+](=O)[O-])c1 104229484 TUAPOQRHXNALEU-AZFJSYCHSA-N 430.384 4.937 30 40 IJEB COc1ccccc1-n1c(N)c(C#N)s/c1=N\C(=N/c1ccccc1)c1ccccc1 226851388 VVFIHLRVXWITMM-JTFGNLGHSA-N 425.517 4.680 30 40 IJEB CCOc1cc(/C=C2/SC(=Nc3ccc(Cl)cc3[N+](=O)[O-])NC2=O)ccc1OC 408752517 JGPYIUUBJBXIJZ-RQZCQDPDSA-N 433.873 4.547 30 40 IJEB O=C(C1=C(O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Br)cc1)c1ccccc1 9380563 ZBZOREAQRNVJQJ-IBGZPJMESA-N 438.277 4.821 30 40 IJEB COc1ccc(C[C@H]2S/C(=N/N=C/c3ccc(-c4ccccc4Cl)o3)NC2=O)cc1 11565463 VVPUHMBYBNRFMQ-FINLKQIMSA-N 439.924 4.773 30 40 IJEB O=C(C[C@H]1S/C(=N/c2ccccc2C(F)(F)F)NC1=O)Nc1cccc(Cl)c1 13062819 SFBDXAYSBXABRH-CQSZACIVSA-N 427.835 4.607 30 40 IJEB O=C1Nc2ccccc2/C1=N/c1sc2c(c1C(=O)NCCc1ccccc1)CCCC2 18043466 WKVSORVFMULQOF-UHFFFAOYSA-N 429.545 4.672 30 40 IJEB aggregator 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(Cl)c2Cl)o1 100228681 BRYDCVOPMVJTDJ-DGMARYNHSA-N 427.287 4.640 30 40 IJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3F)ccc2O1 102735379 STAWKSGLCMVKCJ-RPUIFAKWSA-N 443.474 4.771 30 40 IJEB O=C1[C@@H]2[C@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)cc3Cl)o1)[C@H]1C=C[C@H]2C12CC2 408725166 JQYSGINJDZVUJZ-QQLKLSSBSA-N 427.287 4.785 30 40 IJEB CCCOc1ccc(/C=N/c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)cc1 408729734 IYENXDATYBWPSK-NLRVBDNBSA-N 434.561 4.973 30 40 IJEB N#Cc1ccc(Nc2nc([C@H]3CCCCN3Cc3cnn(C4CCCC4)c3)cs2)cn1 585294398 QRGNKPYZAOMENQ-JOCHJYFZSA-N 433.585 5.192 30 40 IJEB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 650664 ZGRZUUICQJVUFJ-XMMPIXPASA-N 446.547 4.947 30 40 IJEB COc1ccc(/C=N/N=c2/scc(-c3ccccc3)n2-c2ccc(O)cc2)cc1OC 1794919 WVFWROJDDQXCEB-JZQXFWJQSA-N 431.517 4.863 30 40 IJEB C/C(=N\Nc1nc(Nc2ccc(Cl)cc2)nc(-n2nc(C)cc2C)n1)c1ccccc1 8456254 VMVRJJPSYIKNHS-LQKURTRISA-N 432.919 4.907 30 40 IJEB C[C@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)Nc1sc2c(c1C#N)CCCCC2 10217183 BZECWFGIXZXCNK-NSHDSACASA-N 429.596 4.855 30 40 IJEB COc1ccccc1C(=O)C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)cc1 12692207 LDLSCSFQNJXIGM-KRWDZBQOSA-N 426.881 4.588 30 40 IJEB CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(Cl)c1 20188514 DHKYPQGNKKBKGL-HXUWFJFHSA-N 447.362 4.914 30 40 IJEB CC(=O)OCCN(CCC#N)c1ccc(/N=N/c2nc3ccc([N+](=O)[O-])cc3s2)cc1 31361800 ZNUBBVSUTSNSIM-WCWDXBQESA-N 438.469 4.903 30 40 IJEB CCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3cccc(N4CCOCC4)c3)o2)cc1 48303612 KUCFPWGROIURAO-ZRDIBKRKSA-N 431.488 4.856 30 40 IJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(C)cc2)cc1 101287357 UJTLHHGZQRSTDU-NXLSWJSLSA-N 440.499 4.577 30 40 IJEB CC1(C)C[C@@]2(C)CC3=C(C(=O)/C(=N/NC(=S)Nc4ccccc4)C(C)(C)C3)[C@](O)(C1)C2 103750317 LURVMUUMTGQCDG-AYQQNLKCSA-N 439.625 4.976 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)[C@@H]1C[C@@H]31 239090975 HNTJFVNJZYXPAF-RHWCJKNGSA-N 427.287 4.640 30 40 IJEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)c(Cl)c3)c2C)SC1=S 408820657 XUHUOFFEZQDPRN-ZDLGFXPLSA-N 446.981 4.921 30 40 IJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(SC)cc2)C1=O 409051718 MUUUCOLIQDCMKH-AQTBWJFISA-N 439.558 4.578 30 40 IJEB O=C1NC(=NC(=O)c2ccc(Cl)cc2)S/C1=C\c1cc(Cl)c(O)c(Cl)c1 409123630 HTDMQCJPEGWTAS-QPEQYQDCSA-N 427.696 4.753 30 40 IJEB CCOC(=O)c1cccc(/N=C\c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)c1 409186434 BZDPQFSAOVRXMR-YSMPRRRNSA-N 433.460 4.900 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(F)cc2F)c1 3608408 DRUKMRNDNIXYLV-UHFFFAOYSA-N 428.460 4.598 30 40 IJEB CCN/C(=N\c1cccc(C(F)(F)F)c1)S[C@H]1CC(=O)N(c2ccc(F)cc2)C1=O 8396238 KWOXYPVZLYAACT-INIZCTEOSA-N 439.434 4.507 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(C(C)=O)cc2)cc1 9243282 SUMODNYZSGUQHY-QHCPKHFHSA-N 427.456 4.681 30 40 IJEB COc1cc(/C=N/Nc2nc(C)cs2)ccc1OC(=O)c1cccc(Br)c1 12655499 TWOGQGUTGYXVPK-UFFVCSGVSA-N 446.326 4.888 30 40 IJEB C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)Nc1cccc(Cl)c1 12776082 GIRNGTTWZVHOBY-CQSZACIVSA-N 446.935 4.955 30 40 IJEB O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccc(Br)cc1)c1c(O)n[nH]c1N2 18196415 NOOFZWLFASXALL-ZBEGNZNMSA-N 442.338 4.898 30 40 IJEB C[C@@H]1CCCCN1Cc1c(O)ccc2c1O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O 20649441 MFTMMLJPJKJNHH-YYLUKMIBSA-N 441.911 4.903 30 40 IJEB CCOc1cc(/C=N\OCC(=O)Nc2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1 33651849 QJZBTELHEWMKNW-MYYYXRDXSA-N 449.463 4.562 30 40 IJEB CCNC(=S)N/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(OCC)c1 35179055 VNDPAMBXAOOCCX-FOKLQQMPSA-N 426.369 4.789 30 40 IJEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)[C@@H]2CCCc3ccccc32)cc1OC 40058996 YMGPKRMIZJGYCA-ISKFKSNPSA-N 435.564 4.888 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)cc2)cc1OC 104078468 BAMRLDRIKVNSNG-AYWGPLOBSA-N 429.472 4.639 30 40 IJEB O=C(OCC(F)(F)C(F)(F)C(F)(F)F)OCC(F)(F)C(F)(F)C(F)(F)F 118579129 JHDDOTOJUMBYKS-UHFFFAOYSA-N 426.100 4.805 30 40 IJEB COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3cc(Cl)cc(Cl)c3)o2)cc1 408780127 SVCAVOCERGCXRI-BHGWPJFGSA-N 446.290 4.601 30 40 IJEB CCCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(C)cc1 408910636 HGGQZOMPKNBLKI-NNSJDREZSA-N 441.509 4.934 30 40 IJEB C=C[C@H](C)N1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 408966477 MVWHXGOETVKHQA-GQFJFNLSSA-N 439.489 4.583 30 40 IJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc([N+](=O)[O-])c1 3146382 UTGABFRTSBMWID-NRFANRHFSA-N 426.513 4.932 30 40 IJEB COc1ccccc1[C@H]1C(C(=O)c2ccco2)=C(O)C(=O)N1c1nc2ccc(C)cc2s1 8817282 VFGWHENOCKAKLV-FQEVSTJZSA-N 446.484 4.989 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc3oc(C)nc3c2)c1 12847885 NUSQASIJIODEQG-UHFFFAOYSA-N 447.516 4.770 30 40 IJEB Cc1occc1-c1nnc(SCC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)o1 13128446 ZSNZUWXXJINZRT-UHFFFAOYSA-N 447.520 4.707 30 40 IJEB CCOCCC/N=C1\Sc2nc3cc4c(cc3cc2CN1Cc1ccccc1)OCO4 13511122 JNJPMCXNZSRZNV-IZHYLOQSSA-N 435.549 4.854 30 40 IJEB C=CCOc1ccc(NC(=O)c2cc(C)c3c(c2)-c2ccccc2S(=O)(=O)N3C)cc1 33272055 JFBKJLZKYAAEPR-UHFFFAOYSA-N 434.517 4.618 30 40 IJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccc(F)cc2)cc1 102368822 SZJLOFZQILOBOZ-WOOAAIBNSA-N 438.480 4.696 30 40 IJEB COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(NC(=O)Cc3ccccc3)C2=O)cc1 104300096 SVJPULAUVKWIBG-SFFUPWIKSA-N 443.528 4.573 30 40 IJEB CC(C)c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)cc1 409245505 UUMHLRRXAWLZGZ-FYJGNVAPSA-N 441.512 4.773 30 40 IJEB C=CCn1c(SCC(=O)N(C)C2CCCCC2)nc2scc(-c3ccco3)c2c1=O 2629529 JKXFFECLGFEGTA-UHFFFAOYSA-N 443.594 4.787 30 40 IJEB COc1ccc(-c2cc(C(=O)OCC(=O)Nc3ccc(C#N)cc3)c3ccccc3n2)cc1 2631747 YXLXLDJYSBXZEI-UHFFFAOYSA-N 437.455 4.578 30 40 IJEB Cc1sc2nc(COC(=O)c3ccccc3Sc3ccccc3C#N)[nH]c(=O)c2c1C 2640507 AYACNVQJOFAIEH-UHFFFAOYSA-N 447.541 4.981 30 40 IJEB COc1ccc(-c2nnc(S[C@H](C#N)Cc3ccc(C)cc3)n2C[C@@H]2CCCO2)cc1 13016474 RTRGFLLDFZINMG-VXKWHMMOSA-N 434.565 4.668 30 40 IJEB C=CCOc1ccc([C@@H]2S[C@H](C)C(=O)Nc3c2c(C)nn3-c2ccccc2)cc1OC 13995292 AVTLTLYEZKAWIM-ZHRRBRCNSA-N 435.549 4.917 30 40 IJEB CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 16729247 PSGASONMBGICOK-QHCPKHFHSA-N 446.478 4.570 30 40 IJEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccccc2)s1 102592407 QDEZFSRFVPQGJB-DPEHCCBOSA-N 443.937 4.540 30 40 IJEB C=CCN(c1ccc(C(=O)NCCCc2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 224375361 GEERVSBLYQLSPX-UHFFFAOYSA-N 448.588 4.739 30 40 IJEB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2cccc(OCC#N)c2)C(=O)O)o1 408632544 JNLQBIKFBNYFAX-YVLHZVERSA-N 443.868 4.519 30 40 IJEB CCOCCN1C(=O)/C(=C/c2cc3c(cc2Cl)OCO3)S/C1=N/c1ccccc1 408929080 QLSPHIRONNCMAY-HUIWRNEVSA-N 430.913 4.709 30 40 IJEB Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(Br)cc1F 409072231 MSIZOBVGRPUNMP-LSHDLFTRSA-N 432.253 4.745 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc(Cl)cc2)c(Cl)c1 409407568 UQJPJOMIFJKSRB-SNHGZMDHSA-N 441.314 4.713 30 40 IJEB COc1cc(/C=N/N=C(/C(=O)c2ccccc2)c2ccccc2)cc(Br)c1O 3282751 SQKPNDUVYJQNJZ-JYPYDPOKSA-N 437.293 4.869 30 40 IJEB CC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9460828 VZOIKFYJCUVJPL-QFIPXVFZSA-N 442.427 4.580 30 40 IJEB Cc1csc([C@H](C#N)C(=O)CSc2nnc(-c3cc4c(s3)CC[C@H](C)C4)o2)n1 9846710 OYIFUBLTYBWOFX-GXFFZTMASA-N 430.580 4.656 30 40 IJEB N#CCCN(C(=O)CSc1nc(C2CC2)n(-c2ccccc2)n1)c1cccc(Cl)c1 12681982 KTVFGQFVQDIUES-UHFFFAOYSA-N 437.956 4.837 30 40 IJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cccc([N+](=O)[O-])c1)n1c(nc3ccccc31)N2 17094793 VOXYSOHGEHNWSM-NPMXOYFQSA-N 426.432 4.953 30 40 IJEB O=C1C2=C(Nc3nn(-c4ccccc4)c(O)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)c2ccccc21 18180098 AGXIDCZJVQLGGY-LJQANCHMSA-N 436.427 4.651 30 40 IJEB COc1c2c(cc3c1[C@@H](C#CCOc1ccc(-c4ccccc4)cc1)N(C)CC3)OCO2 20410544 YANGYWZWLZPSQB-HSZRJFAPSA-N 427.500 4.702 30 40 IJEB biogenic CC1(C)CC(=O)C2=C(C1)Nc1nc(N3CCCCC3)nc(N)c1[C@@H]2c1cccc(Cl)c1 20635538 FUWAQMQOERQVGV-GOSISDBHSA-N 437.975 4.903 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1Cl 59135175 LWHILMOAXTZHMN-RIYZIHGNSA-N 433.222 4.651 30 40 IJEB CCCCCCCCOc1ccc([C@H](CC(=O)OCC)c2oc(CO)cc(=O)c2O)cc1 72324423 CRYMJFVJUIXMMJ-NRFANRHFSA-N 446.540 4.662 30 40 IJEB biogenic COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 102873347 YHLUVWYEUKHOCN-HOGKFDNTSA-N 444.443 4.538 30 40 IJEB COc1cccc(/C=N/NC(F)(F)C(F)(F)C(F)(F)F)c1OCc1ccc(C#N)cc1 409049923 RKMWGIGZJFSNCV-ORBVJSQLSA-N 449.326 4.860 30 40 IJEB O=C(COc1cccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)c1)Nc1ccccc1 409255685 MSTDWACRQAKNFM-UHFFFAOYSA-N 443.499 4.832 30 40 IJEB COc1cccc(/N=C2/C(=O)N3c4c(cc(F)cc42)C(CN2CCCCC2)=CC3(C)C)c1 575473323 ZYAJACQGDOFDSB-WEMUOSSPSA-N 433.527 4.963 30 40 IJEB CCOc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ncnn32)ccc1OCc1ccccc1 950982 UYBXXBPCHJPLAP-DEOSSOPVSA-N 444.535 4.914 30 40 IJEB O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1ccc(Cl)cc1)c1ccc(Cl)cc1 1413247 CNBGRAYPEWJPSP-HKUYNNGSSA-N 432.303 4.751 30 40 IJEB Nc1c(C(=O)NC2CCCCC2)c2nc3ccccc3nc2n1/N=C/c1cccc(Cl)c1 2396854 ZESFZHOIFTVHLO-MZJWZYIUSA-N 446.942 4.765 30 40 IJEB N#Cc1c(NC(=O)CSc2ncnc3sc4c(c23)CCC4)sc2c1CCCC2 2889005 NWXICUADYIWBCB-UHFFFAOYSA-N 426.592 4.723 30 40 IJEB N#Cc1cccc(N/N=C2\C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)c1 8398083 PRXJIVLIFLEXLP-FAJYDZGRSA-N 448.511 4.901 30 40 IJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccc2)cc1 9846450 IRJIMRWPPNBRJL-MCMRFMRISA-N 445.544 4.856 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccc3c(c2)CCC3)c1 13109515 RCAFDOHBXSZLMA-UHFFFAOYSA-N 433.529 4.776 30 40 IJEB Cc1ccc(O)c(C(=O)N2CCC(C(=O)Nc3cccc(C#Cc4cccs4)c3)CC2)c1 32913657 KAPYVDDLQHIZFO-UHFFFAOYSA-N 444.556 4.653 30 40 IJEB C=CCOC(=O)c1cc(Cl)c2[nH]c(-c3ccc(I)cc3)nc2c1 226344394 BEHHFGYNWSCDTD-UHFFFAOYSA-N 438.652 4.831 30 40 IJEB CC(C)Oc1ccccc1C=Nn1c(C(C)C)nc2ccc(Br)cc2c1=O 409276768 WDHXGZSVPTWRGF-UHFFFAOYSA-N 428.330 4.952 30 40 IJEB COc1ccc(CCN2C(=O)C(O)=C(C(C)=O)[C@H]2c2ccc(C(C)(C)C)cc2)cc1OC 902890 FIAYYBJXNQOTIE-HSZRJFAPSA-N 437.536 4.528 30 40 IJEB CCOC(=O)c1sc(N/N=C/c2ccc(OCc3ccccc3C)c(OC)c2)nc1C 4291123 XZGDKBWAESLCHL-ZMOGYAJESA-N 439.537 4.970 30 40 IJEB COc1cccc([C@@H]2C3=C(C[C@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c1OC 9530636 NHQPWTGVZKVFSU-NYHFZMIOSA-N 432.476 4.664 30 40 IJEB C=CCn1c(N2CCC(C(=O)NCCc3c[nH]c4ccc(C)cc34)CC2)nc2ccccc21 12116510 BABQDCFCHWWTMW-UHFFFAOYSA-N 441.579 4.587 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccccc1C 14081907 DSFMXGUQPPOXSJ-UHFFFAOYSA-N 428.945 4.832 30 40 IJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2cc3ccccc3o2)[C@H]1c1ccc(Cl)cc1 20150064 NSYDEJHLMLRBKO-OAQYLSRUSA-N 438.911 4.616 30 40 IJEB C=CCn1c(COc2ccccc2F)nnc1Sc1ncnc2sc(C)c(C)c12 23074902 GQMHLHGBTICPKW-UHFFFAOYSA-N 427.530 4.955 30 40 IJEB CC(C)CCNc1nc2ccccc2nc1[C@H](C#N)S(=O)(=O)c1ccc(Cl)cc1 32828721 NGQJUOWKRCNRII-IBGZPJMESA-N 428.945 4.780 30 40 IJEB COc1cccc(/C=C2/Oc3cc(OCC(=O)Nc4cc(C)ccc4OC)ccc3C2=O)c1 33548116 HDJCACBKSRKRSB-ZMOGYAJESA-N 445.471 4.646 30 40 IJEB FC(F)(F)C(F)(F)c1ccc(I)nc1C(F)(F)C(F)(F)F 97949903 QZBYJEXNDIYTLD-UHFFFAOYSA-N 441.006 4.994 30 40 IJEB C/N=c1/scc(-c2ccc(Cl)cc2Cl)n1/N=C/c1cc(OC)c(O)c(OC)c1 103371915 PNAHUENJMAROED-SBZODFPESA-N 438.336 4.659 30 40 IJEB C=C1CC[C@@]2(OC1)O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)C[C@H](O)[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C 253589870 ALTRINCJVPIQNK-YKHFIXPOSA-N 428.613 4.605 30 40 IJEB biogenic,in-vitro Oc1c(Br)cc(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br 408932274 VGMMQVUWDKQVPZ-RGVLZGJSSA-N 440.135 4.504 30 40 IJEB O=C1/C(=C/c2ccc(N3CCOCC3)o2)SC(=Nc2ccccc2)N1Cc1ccccc1 409013862 NWLRJLLINVVCTF-IYAWTGHFSA-N 445.544 4.920 30 40 IJEB CCCOc1c(I)cc(/C=N/c2ccc(OC)cc2)cc1OC 409216970 MSOCMRCGRUTJLQ-UDWIEESQSA-N 425.266 4.848 30 40 IJEB CCOc1cc(C=Nn2c(O)nc3ccccc3c2=O)ccc1OCc1ccc(Cl)cc1 409342274 AXIGHYFZYMXTSL-UHFFFAOYSA-N 449.894 4.615 30 40 IJEB C=CCOc1ccc([C@H]2C(C(=O)OCc3ccccc3)=C(C)N=C3SCCC(=O)N32)cc1 2487010 ZXIJWCJCXDKWOZ-QHCPKHFHSA-N 448.544 4.645 30 40 IJEB CC(C)[C@@](C)(C#N)NC(=O)CSc1nnc(SCc2ccc(Cl)cc2)s1 3397589 CSFLIVVJMJZNJP-QGZVFWFLSA-N 427.020 4.630 30 40 IJEB O=C1N/C(=N\c2ccccc2)S/C1=C/c1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O 8721783 YMCLVSGUMGCSST-XSFVSMFZSA-N 431.473 4.783 30 40 IJEB CCCCSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccccc2)s1 9089580 RJGSBVXTPFVFLL-MRXNPFEDSA-N 441.534 4.806 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2nncn2-c2ccccc2)n(C2CCCCC2)c1C 9647359 JNDFURPNONZZKZ-UHFFFAOYSA-N 434.569 4.793 30 40 IJEB CCOc1c(Cl)cc(/C=C2\S/C(=N\c3ccccc3)N(CCOC)C2=O)cc1OC 14009011 NZFWLCQSEKSREC-ZLAFZYNXSA-N 446.956 4.998 30 40 IJEB N#Cc1ccc(/C=C/C(=O)N(Cc2nnc(-c3ccccc3Br)o2)C2CC2)cc1 14180978 GNQYNBYEDBADHS-FMIVXFBMSA-N 449.308 4.575 30 40 IJEB O=C(Nc1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)cc1)c1ccco1 16430182 WGMPHTCUINGSHK-KEBDBYFISA-N 430.214 4.659 30 40 IJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1c(C)cc(C)cc1C 17085301 RCAUWMUENXYAIX-YXKKDJNZSA-N 425.529 4.897 30 40 IJEB Cc1c(C#N)c(NC(=O)CN[C@@H](C)c2csc(C(C)C)n2)n(-c2ccc(F)cc2)c1C 95941319 WHXMWJWKFIMIQB-HNNXBMFYSA-N 439.560 4.974 30 40 IJEB O=C1C[C@H](c2ccc(OCc3cccc(F)c3)cc2)C2=C(O1)C(=O)c1ccccc1C2=O 101607067 GMBVWCPYGIYDHX-OAQYLSRUSA-N 428.415 4.769 30 40 IJEB N#Cc1c(N)nc2sc(C(=O)Nc3cccc4ncccc34)c(N)c2c1-c1ccsc1 215676862 NKNQKQACZJXDNH-UHFFFAOYSA-N 442.529 4.861 30 40 IJEB C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 224969068 XMADFDFIUOQYPQ-UHFFFAOYSA-N 444.336 4.560 30 40 IJEB N#Cc1ccccc1COc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 409107491 WEVNJOWWJXEBND-WSDLNYQXSA-N 429.863 4.888 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1 409314648 GQBZIKYHIBCHCQ-UHFFFAOYSA-N 435.325 4.784 30 40 IJEB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c(OC)c1 4168421 LKNLELVWOCRJGX-XMMPIXPASA-N 432.520 4.619 30 40 IJEB C=CCn1c(SCC(=O)NC[C@H](CC)c2ccccc2)nnc1-c1ccc(OC)cc1 10404954 KJHNNDKYSKJFBB-SFHVURJKSA-N 436.581 4.542 30 40 IJEB CCOc1cc(Br)c(CC(=O)Nc2c(C#N)ccc(F)c2F)cc1OCC 89988867 KXOBEAZHANQBCD-UHFFFAOYSA-N 439.256 4.578 30 40 IJEB CC(=O)N[C@@H](CC(=O)N1CCCS/C1=N/c1ccc(C)c(Cl)c1)c1cccs1 102842348 XPCOVKSCAMTTLJ-OLRQPGBRSA-N 436.002 4.930 30 40 IJEB C=C(C)C[C@@H]1[C@H](N(CC(=O)O)Cc2cccc(Cl)c2)CCCN1C(=O)OC(C)(C)C 257231172 GFQBCBHWNUMCSE-WOJBJXKFSA-N 436.980 4.961 30 40 IJEB C#CCOc1c(Br)cc(C=C2C(=O)c3ccccc3C2=O)cc1Br 408910194 JNNLNFDRSOISIH-UHFFFAOYSA-N 446.094 4.686 30 40 IJEB CCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)N(C)C1=S 409034325 NNJMNFZMCFLHLE-ZDLGFXPLSA-N 446.359 4.864 30 40 IJEB O=[N+]([O-])c1cccnc1N/N=C/c1cc(Br)ccc1OCc1ccccc1F 409100376 UUFVNDVSOHLEET-FOKLQQMPSA-N 445.248 4.916 30 40 IJEB CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1C(=O)O 807471 FSYIUCLWISCGIH-UHFFFAOYSA-N 437.536 4.757 30 40 IJEB C=CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1cccc(Oc2ccccc2)c1 2486112 XTRPRVOUYDXUOO-JOCHJYFZSA-N 434.517 4.858 30 40 IJEB N#Cc1c(NC(=O)CSc2nnc(C3CC3)n2-c2ccccc2)sc2c1CCCC2 2725804 DECXHRZPDCFUSD-UHFFFAOYSA-N 435.578 4.687 30 40 IJEB COc1cc(C(=O)/C(=C\c2ccc(C#N)cc2)c2nc3ccccc3[nH]2)cc(OC)c1OC 12619713 UOIAPFDYANOZFP-XDHOZWIPSA-N 439.471 4.884 30 40 IJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccccc3[N+](=O)[O-])c2C#N)C1 14271518 LWCARBNNWHAHEZ-GFCCVEGCSA-N 442.566 4.806 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(CC)cc2)cc1 16733174 TXDBXLSCPZOHFY-ISKFKSNPSA-N 447.531 4.571 30 40 IJEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N\c2ccc(C)c(C)c2)NC1=O 18254921 JELGZALUNLOSRM-XKZIYDEJSA-N 437.565 4.812 30 40 IJEB COc1ccc(C(=O)[C@H]2[C@H](c3cccnc3)C(C#N)(C#N)[C@@H]3c4ccccc4C=CN32)cc1 20791644 XOCUIIPGBBIAGL-GSLIJJQTSA-N 432.483 4.500 30 40 IJEB C=CCn1c(COc2ccccc2Cl)nnc1SCC(=O)c1ccc(OC)cc1 33626527 IRGXBLJEBHKNGE-UHFFFAOYSA-N 429.929 4.680 30 40 IJEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccccc2F)c(Br)c1 107646600 DDFSLXBFFVAVSH-LSFURLLWSA-N 444.757 4.639 30 40 IJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1cc(C)cc(C)c1 408575911 OSXRYZGPEKJKCA-UHFFFAOYSA-N 441.483 4.792 30 40 IJEB CCOC(=O)c1cccc(/N=C\c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)c1 408848498 ZICIYUJYIIFGOW-YSMPRRRNSA-N 433.460 4.900 30 40 IJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1cccc(Br)c1 2227237 ZXIPSXFBZGCRAL-UHFFFAOYSA-N 449.399 4.610 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccccc2)c1 3598366 DJFBNOMWVDIXCN-UHFFFAOYSA-N 426.925 4.974 30 40 IJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8827736 WXWMUNXPLZKNGF-QFIPXVFZSA-N 430.460 4.639 30 40 IJEB C/C(=N\Nc1ccc(C(=O)c2c(C)cc3ccccn23)cc1[N+](=O)[O-])c1ccc(O)cc1 12599982 RAFROQNJKOPASJ-PCLIKHOPSA-N 428.448 4.929 30 40 IJEB C=CCN(Cc1nc(-c2ccc(Cl)cc2)no1)S(=O)(=O)c1c(C)cc(C)cc1C 12654767 IIRSDEHJIDMIBN-UHFFFAOYSA-N 431.945 4.692 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2ccccn2)C1 19015795 KFIDIKQMIDBQNE-NDEPHWFRSA-N 439.559 4.516 30 40 IJEB C=CCn1c(SCC(=O)N2CCC[C@H]2c2cccs2)nc2cc(Cl)ccc2c1=O 21846952 DAZHHWFILDQBSK-KRWDZBQOSA-N 445.997 4.753 30 40 IJEB C[C@@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCN(Cc2ccccc2C#N)CC1 59258442 WMLUZETXVZAXOX-INIZCTEOSA-N 441.457 4.506 30 40 IJEB COc1cc(/C=C2/COc3ccc(Br)cc3C2=O)cc(Br)c1O 96973229 IALKYZYBMOAKNL-WMZJFQQLSA-N 440.087 4.585 30 40 IJEB Cc1ccc(OCc2nc(SCc3ccc(Br)cc3)nc(N)c2C#N)cc1 223687727 FILBLCYPTWORSM-UHFFFAOYSA-N 441.354 4.873 30 40 IJEB Cc1cc(/C=N/Nc2nc3ccccc3n2C)c(C)n1-c1ccc(C(=O)OC(C)C)cc1 408647281 BNXRJMVHYSLYIX-CVKSISIWSA-N 429.524 4.992 30 40 IJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2cccc(C)c2C)cc1 409027405 DAPZDJNNDQDAJR-UHFFFAOYSA-N 447.560 4.512 30 40 IJEB Nc1c(C(=O)Nc2ccc(Cl)cc2)c2nc3ccccc3nc2n1/N=C/c1ccco1 2246190 DNQNCCAGNVRXIM-BRJLIKDPSA-N 430.855 4.548 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9334523 JJPBAGLKFLWJEH-KRWDZBQOSA-N 426.519 4.613 30 40 IJEB CCN(CC)C(=O)COc1ccc(C(=O)/C=C/c2cc(Br)ccc2OC)cc1 14136871 WCFJKGUSZNFVBK-XYOKQWHBSA-N 446.341 4.601 30 40 IJEB Cc1ccc(C)c(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)c1 20575864 JWQWPTXMXXAZQA-NDENLUEZSA-N 442.537 4.990 30 40 IJEB C=CCc1ccccc1OCc1ccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)o1 27983991 HUABTWKVVPBKHC-UHFFFAOYSA-N 432.520 4.558 30 40 IJEB Cc1[nH]nc([C@](F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1Br 95707925 MKQRPWIAPQURGC-YFKPBYRVSA-N 445.026 4.972 30 40 IJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2cccs2)cc1 102369236 FALLUFXCCVFCIL-MRJHHRETSA-N 434.517 4.552 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCOC(C)C)cc1 169928136 KNKMTNZWWCINCI-OAQYLSRUSA-N 443.927 4.742 30 40 IJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)ccc1OC(=O)c1cccc2ccccc12 408900243 UJODFSAQODGYRF-VULFUBBASA-N 442.431 4.817 30 40 IJEB CCN1C(=O)/C(=C\c2cc(OC)c(OC)cc2Cl)S/C1=N/c1ccc(OC)cc1 409237902 KHFPMBQJCWQQEN-XTJABLFPSA-N 432.929 4.990 30 40 IJEB O=C(COc1ccc(/C=N/c2ccc(C(=O)O)cc2)cc1Cl)Nc1ccccc1F 409380836 BCQUAMDANJPTSF-BRJLIKDPSA-N 426.831 4.945 30 40 IJEB O=C(Oc1ccc2c(c1)O/C(=C\C1=Cc3ccccc3OC1)C2=O)c1ccc2c(c1)OCO2 2130647 OZIDDBQPOCEBOI-VROXFSQNSA-N 440.407 4.570 30 40 IJEB biogenic C=CCn1c(SCC(=O)N[C@@H](C)C(C)C)nc2scc(-c3ccccc3)c2c1=O 3426364 OFZPWUUQYZKGOI-HNNXBMFYSA-N 427.595 4.564 30 40 IJEB Cn1c(N)c(-c2nc3ccccc3n2C)s/c1=N\C(=N\c1ccccc1)c1ccccc1 12583774 CHAWCYLJJHSGTH-OIDKYJPLSA-N 438.560 4.902 30 40 IJEB Cc1ccccc1/C=N/Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Cl)cc1 12621613 OVSUMHDTMBDONQ-LPYMAVHISA-N 444.900 4.803 30 40 IJEB CCc1ccc(N2C(=O)C[C@H](c3cc(OC)c(OC)cc3OC)C3=C2CCCC3=O)cc1 13567914 NGUFIWKNUFBNPA-LJQANCHMSA-N 435.520 4.802 30 40 IJEB CC(C)CCCNc1nc2ccccc2nc1[C@@H](C#N)S(=O)(=O)c1ccc(F)cc1 32829756 UIBAJPLFXDIBRJ-HXUWFJFHSA-N 426.517 4.656 30 40 IJEB Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)c1cccc(N2CCOC2=O)c1 48353697 FXUNABIAHLITNQ-MDZDMXLPSA-N 425.847 4.826 30 40 IJEB C=CCN(Cc1ccc(C(=O)N2CCC[C@@H](C)C2)cc1)S(=O)(=O)c1ccc(Cl)cc1 224482765 KXLLYLYHZXMBLQ-GOSISDBHSA-N 447.000 4.589 30 40 IJEB C=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@]1(C)CC(=NO)[C@@H](O)C(C)(C)C1=C(O)C3=O 263612351 YCEMGWZWJDRECV-NFSMHJHASA-N 441.568 4.523 30 40 IJEB COc1cc(/C=N\O)cc(Br)c1OCC(=O)Nc1ccc(Cl)c(Cl)c1 408551445 CUAAZUCAYYOPHX-SCDVKCJHSA-N 448.100 4.590 30 40 IJEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OCC 408903555 ZRENQFISCCVFHV-LDADJPATSA-N 439.309 4.666 30 40 IJEB COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)c1C 409096305 JNCLKGBZIAKJGR-KIBLKLHPSA-N 433.390 4.871 30 40 IJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1C 409342621 DTCPRIIMNYWZDB-UHFFFAOYSA-N 442.972 4.756 30 40 IJEB C=CCc1cc(/C=C2\SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc(OC)c1OC 409346214 NQLOBMFXMUVENO-GRSHGNNSSA-N 441.530 4.567 30 40 IJEB C#CCOc1ccc(/C=N/n2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 1531347009 HFYBXFRCRRGANG-BGHCKBSUSA-N 438.325 4.567 30 40 IJEB CCCOc1ccccc1[C@@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)CC(C)(C)C2 4066362 MGDSGMHOJTXJSL-HSZRJFAPSA-N 441.568 4.659 30 40 IJEB COC(=O)/C(=N\Nc1ccccc1)Sc1nnc(-c2ccccc2)n1-c1ccccc1 9076525 MDQXWXSWNXVXAL-YYADALCUSA-N 429.505 4.625 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2ncnc3ccccc23)n(Cc2ccccc2)c1C 9641293 OQCGTCWVVPDGND-UHFFFAOYSA-N 427.533 4.699 30 40 IJEB C=CCn1c(SCc2ccc(F)cc2)nnc(Nc2cccc(Br)c2)c1=O 28537007 QQEHZTGYVMSAMC-UHFFFAOYSA-N 447.333 4.762 30 40 IJEB CCOc1cccc2sc(N(CCn3nc(C)cc3C)C(=O)c3ccc(C#N)cc3)nc12 35597623 QEVCSKWYTZZBHE-UHFFFAOYSA-N 445.548 4.727 30 40 IJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@@H]1c1sccc1C)c1ccc([N+](=O)[O-])cc1 59959568 VOWVBVPSKWYRCF-HHEUTOACSA-N 434.521 4.732 30 40 IJEB COc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccc(C)cc1 408898471 LRBJPNMHNUWXNB-YDZHTSKRSA-N 436.424 4.845 30 40 IJEB COCCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1 13894078 ASWXZMVWKCEQJX-PSYZWBJOSA-N 448.500 4.895 30 40 IJEB CCCCN(CCCC)CCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(OCC)cc1 35164413 TZAQMVGWHLQLIE-QHCPKHFHSA-N 430.589 4.662 30 40 IJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@H]2c2ccccc2F)cc1 102369105 IAUQXWDJDFJBGH-WOOAAIBNSA-N 438.480 4.696 30 40 IJEB CCCSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3cccs3)[C@@H]2c2ccccc2)s1 102588448 VTHDQQFUDHAIOZ-IDTYTIONSA-N 443.575 4.728 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(C(=O)c2cccnc2)CC1 257201155 AGNOYSDKMFHCEZ-UHFFFAOYSA-N 439.559 4.516 30 40 IJEB CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)cc(Cl)c1OCC#N 408780180 USCLLYBYROBIDD-DUBROFONSA-N 443.956 4.803 30 40 IJEB COc1ccc(N=C2NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)O)c4C)o3)S2)cc1 408963072 MFWSTPBFRWNYJS-UDWIEESQSA-N 434.473 4.853 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)cc1OC 409316954 RVHJNSIPVYFULC-ZDUSSCGKSA-N 444.329 4.572 30 40 IJEB C=CCn1c(SCC(=O)c2ccccc2)nc2sc3c(c2c1=O)C[C@H](C(C)C)OC3 2216336 AWNXCMGFMHEDNW-GOSISDBHSA-N 440.590 4.716 30 40 IJEB C=CCOc1ccccc1/C=C1/SC(N2CCN(c3cccc(Cl)c3)CC2)=NC1=O 2309471 OPRJNWIOCIHWAF-RCCKNPSSSA-N 439.968 4.697 30 40 IJEB C[C@@H](Sc1nnc(-c2ccco2)n1Cc1ccccc1)C(=O)Nc1cccc(C#N)c1 8754623 ZBVBUHISFMUDAG-MRXNPFEDSA-N 429.505 4.577 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cc2ccccc2o1 9303762 CDVXYMIVOJQRLL-CQSZACIVSA-N 448.504 4.725 30 40 IJEB Cc1ccnc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C/c4ccc(Cl)cc4)nc32)c1 9344483 CHLGXPJZFSHBPQ-LUOAPIJWSA-N 445.914 4.593 30 40 IJEB CCOc1ccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(OCC)cc34)CC2)cc1 44167646 DACDWQOUIMVDJG-UHFFFAOYSA-N 444.535 4.759 30 40 IJEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2c(C(=O)Nc3ccccc3)cnn21 44859159 KWKHEFMUQCRJMY-QHCPKHFHSA-N 442.519 4.802 30 40 IJEB CCCOc1cccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)c1 102858783 SIPGXNPIFUCNCD-JBCNATCCSA-N 434.517 4.554 30 40 IJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(OC)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1 102926332 UUXFFVGFXUDSBZ-NXLSWJSLSA-N 442.515 4.583 30 40 IJEB CCOC(=O)c1ccc(/N=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)cc1 408964065 BJOGCLJDMGKKLW-CVKSISIWSA-N 433.460 4.900 30 40 IJEB Cc1ccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2C)c(C)c1 409411933 NVMZRUARJSDAPH-UHFFFAOYSA-N 433.533 4.731 30 40 IJEB COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=N/c2ccc(N3CCOCC3)cc2)c1C 1094344 PIWGUKQBYUBQIV-PCLIKHOPSA-N 434.496 4.598 30 40 IJEB CCN1C(=O)[C@@H](CC(=O)Nc2cccc(C)c2)S/C1=N\c1cccc(C(F)(F)F)c1 8385114 PNFZODLOGOLONL-YIGGXCJMSA-N 435.471 4.994 30 40 IJEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 8683214 ZHPYPVAPQDEDNV-UHFFFAOYSA-N 441.483 4.874 30 40 IJEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@@H]1c1ccc(F)cc1 9192243 MAVKOCWDHSUHCJ-VTJDKEBTSA-N 443.430 4.706 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(NC(C)=O)cc2)nnc1-c1cc2ccccc2o1 9263877 UROOXDUDUBNJIZ-UHFFFAOYSA-N 447.520 4.567 30 40 IJEB O=C(/C=C/c1cccc(OCc2ccccc2)c1)c1ccc(S(=O)(=O)N2CCCC2)cc1 12528969 PPCXZHZCFCJDOO-LFIBNONCSA-N 447.556 4.946 30 40 IJEB CCOC(=O)C1=C(S[C@H](C)C#N)NC(C)=C(C(=O)Nc2ccccc2)[C@H]1c1ccccc1 27489160 ZIEGQEVRVRUTBH-IIBYNOLFSA-N 447.560 4.706 30 40 IJEB CCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)o2)cc1 48253097 UQKTZBVNXCURSU-ACCUITESSA-N 431.488 4.856 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccs2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 100648425 HZUAYVGPDYOJFN-IQMFZBJNSA-N 431.517 4.736 30 40 IJEB CCCOc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102857431 QBPJPOLIVOYSBP-AYWGPLOBSA-N 446.478 4.631 30 40 IJEB C=CCn1c(CNC(=O)c2ccc(Cl)cc2)nnc1SCc1ccc(Cl)cc1 108247516 FAHKPCAPRKSUGV-UHFFFAOYSA-N 433.364 4.993 30 40 IJEB O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1cccc(Br)c1 408751817 CDQCLWTYPQBKFM-VGOFMYFVSA-N 438.690 4.902 30 40 IJEB O=[N+]([O-])c1cccc(COc2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc2)c1 409035874 ULIMCKCIQPCIAZ-MWYAZZEHSA-N 439.287 4.888 30 40 IJEB C=CCN1C(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2OC)S/C1=N\c1ccccc1C 992309 IHKAVJMNLWTVNK-NWIBBQCFSA-N 443.956 4.803 30 40 IJEB O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N/c2ccccc2)S1 8426771 ZQOYMBBFBRZPEW-LQUAGZSJSA-N 433.508 4.986 30 40 IJEB C=CCn1c(S[C@H](C)c2nc3ccccc3c(=O)[nH]2)nnc1-c1cc2ccccc2o1 8881455 SLMKCUAFOMLOAY-CQSZACIVSA-N 429.505 4.967 30 40 IJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccccc1Cl 14133386 UZGSUMFYVAAZEG-UHFFFAOYSA-N 442.972 4.990 30 40 IJEB N#Cc1ccc(CSc2nnc(-c3c[nH]c4ccccc34)n2C[C@H]2CCCO2)c(F)c1 14707576 CCDAKJKEPMCROS-QGZVFWFLSA-N 433.512 4.908 30 40 IJEB C#CCOc1ccc(CN2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)cc1 19450330 SJVJPRAUDOANJU-UHFFFAOYSA-N 441.579 4.751 30 40 IJEB COc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2ccc(C)cc2)S1(=O)=O 20575668 MUNFAMZHGCJNQC-MOSHPQCFSA-N 440.546 4.551 30 40 IJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)CCC(=O)O)cc1 21722500 YMWYSJIMFLWHDU-RUZDIDTESA-N 448.519 4.703 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC(C)C)cc2)cc1 102374108 DOSPTHNIVLAMQZ-MOBKVPTQSA-N 432.476 4.705 30 40 IJEB C=CCN(Cc1ccc(C(=O)N(C)Cc2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 224474106 JULDFFGZBLZDNH-UHFFFAOYSA-N 448.588 4.644 30 40 IJEB Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2CCCCN2Cc2c(C)nc3sccn23)n1 585293690 JVQIFGDRGYIKSJ-HXUWFJFHSA-N 444.568 4.540 30 40 IJEB CCCCn1c(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c(C#N)c2nc3ccccc3nc21 2206366 QCTOPSSUQXOHEA-VAWYXSNFSA-N 440.463 4.816 30 40 IJEB CCN(CC)c1ccc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)C[C@H](C)C3)cc1 6078507 YVSSHNZWDVJYQT-NSYGIPOTSA-N 444.579 4.780 30 40 IJEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1cccc(Br)c1 8757451 BXUQZFSVTROSOV-QJOMJCCJSA-N 440.326 4.763 30 40 IJEB C=CCN(Cc1cccs1)C(=O)CSc1nnc(-c2ccccc2F)n1C1CC1 9415453 FWNCDXJQJQZHGO-UHFFFAOYSA-N 428.558 4.788 30 40 IJEB CCOc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1O 12629168 DGWFHGSCWWTGGE-ODCIPOBUSA-N 448.195 4.926 30 40 IJEB Cc1c(-c2ccccc2)oc2c(-c3nc(C#N)c(NCCCN(C)C)o3)cccc2c1=O 36355006 TWOYNVLGSRXEMC-UHFFFAOYSA-N 428.492 4.659 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(C)cc2)c(OC)c1 102858905 ONROONPVUBWOCT-AYWGPLOBSA-N 429.472 4.639 30 40 IJEB C=CCc1cc(/C=C2\SC(=O)N(Cc3ccccc3[N+](=O)[O-])C2=O)cc(OC)c1OC 106729190 YMPPCKDEHTUBOA-UNOMPAQXSA-N 440.477 4.577 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OC)c(C)c1 1531319481 ZYWRPAFZWIYGKF-YDZHTSKRSA-N 428.330 4.701 30 40 IJEB COc1ccc(/N=C2/S/C(=C\c3cccn3-c3cccc([N+](=O)[O-])c3)C(=O)N2C)cc1 1014558 LYMITISHXLHCNP-JHHKTYBCSA-N 434.477 4.628 30 40 IJEB C=CCn1c(SCc2nc3sc(C(C)=O)c(C)c3c(=O)[nH]2)nnc1C1CCCCC1 3354482 ZOOGDKUAQNILCW-UHFFFAOYSA-N 443.598 4.613 30 40 IJEB O=C(NC(Nc1nc2c(s1)CCCC2)(C(F)(F)F)C(F)(F)F)c1ccccc1F 8445281 ZYHQYLSLMCQUAK-UHFFFAOYSA-N 441.372 4.824 30 40 IJEB Cc1noc(C)c1CSc1ccccc1C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N 8712826 DRDYSNSBTMYZGP-INIZCTEOSA-N 435.505 4.639 30 40 IJEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccc(Cl)cc2)s1 9187641 BGIRUMRKAMFMRA-AWEZNQCLSA-N 447.925 4.598 30 40 IJEB CC(C)CCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(N(C)C)cc1 9524322 JCNFOEOLWIRNMR-IBGZPJMESA-N 438.597 4.539 30 40 IJEB C=C(C)COc1ccc2c(C)c(CC(=O)N[C@@H](C)Cc3c[nH]c4ccccc34)c(=O)oc2c1 12894337 GTEWXHDHZCQKGI-KRWDZBQOSA-N 444.531 4.828 30 40 IJEB biogenic COc1cccc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1OC(C)C 13141026 XKNPUHTTWPRJTC-NTCAYCPXSA-N 443.565 4.553 30 40 IJEB COc1ccc(/C=N/N=C2/NC(=O)/C(=C\c3ccc(Cl)cc3Cl)S2)c(OC)c1 21963680 TWZARSOGDRKSRL-WHZCUSCSSA-N 436.320 4.605 30 40 IJEB CCSc1nncn1/N=C/c1ccc(COc2ccc(Br)cc2Cl)o1 36611489 NYPPLFSITSXILH-DNTJNYDQSA-N 441.738 4.860 30 40 IJEB C=CCN1N=C(SCC(=O)N(c2ccccc2)C(C)C)N=C(Oc2ccccc2)[C@@H]1C 57401878 JQMCBWKSOZTCID-IBGZPJMESA-N 436.581 4.800 30 40 IJEB C=C(Br)CSc1nc2sc(C)c(CC)c2c(=O)n1C[C@@H]1CCCO1 58391288 SMMYHQWTOGOEDR-LBPRGKRZSA-N 429.405 4.509 30 40 IJEB O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccc(Cl)cc2Cl)/C1=C(\O)c1cccs1 102863425 RTJQYORUCBOHPM-ZYXMVNNGSA-N 438.332 4.656 30 40 IJEB Cc1ccc(C)c(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC[C@H](C)C2)c1 2436005 WVKFFLPDFJSDAW-HTAPYJJXSA-N 434.565 4.522 30 40 IJEB CCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CC[C@H](C)C2 2765679 LNGCEQPUVUPRHG-ZETCQYMHSA-N 435.361 4.821 30 40 IJEB COc1ccccc1[C@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1c1cc(C)on1 4041671 XGDCITZKJUDPQM-QFIPXVFZSA-N 448.475 4.562 30 40 IJEB Cc1ccc(S(=O)(=O)[C@@H](C#N)c2nc3ccccc3nc2N2C[C@@H](C)C[C@@H](C)C2)cc1C 9185600 ZFUCVVYPWWBTFS-MFEFFIJZSA-N 448.592 4.768 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 10314831 MJYUGVWMYSFVMG-UHFFFAOYSA-N 436.533 4.921 30 40 IJEB CC(=O)c1ccc(N/C=C2\C(=O)c3ccccc3N(Cc3cccc(C)c3)S2(=O)=O)cc1 20132811 HAHCNDNXZWRIFM-BUVRLJJBSA-N 446.528 4.684 30 40 IJEB C=CCN(Cc1ccc(C(=O)N[C@H](C)c2ccccc2)cc1)S(=O)(=O)c1ccc(C)cc1 224477931 XCSZKAZVWNNSRH-OAQYLSRUSA-N 448.588 4.863 30 40 IJEB C=CCN(c1ccc(Cl)c(C(=O)OCC)c1)S(=O)(=O)c1ccc(SC)cc1 224994284 QJYGKRMGBTUMNP-UHFFFAOYSA-N 425.959 4.620 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@H]2c2ccccn2)cc1 1414723 XATZCNUFQJUAHZ-DEOSSOPVSA-N 437.499 4.692 30 40 IJEB CCO/C=N/c1c(C(=O)OCC)sc2sc(C(=O)OCC)c(/N=C/OCC)c12 4293376 RMNLGCXNENIAIN-LQGKIZFRSA-N 426.516 4.709 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(Cl)cc2)cc1 9086005 QVKUWDYRIDDHJX-JOCHJYFZSA-N 448.906 4.912 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccc(C)cc1 12321585 SZZZWVIMULPGJY-UHFFFAOYSA-N 438.549 4.693 30 40 IJEB C=CCn1c(S[C@@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1ccccc1OC 13112764 MYPCITHTAFLYEN-JOCHJYFZSA-N 448.592 4.986 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2ccncc2)CCCN(C(=O)c2ccccc2)C1 19015780 LPMUVECNDAXLPO-NDEPHWFRSA-N 439.559 4.516 30 40 IJEB N#Cc1cccc(N(Cc2coc(-c3ccc(F)cc3)n2)S(=O)(=O)c2ccccc2)c1 24987389 SJFZWASTEQXGHO-UHFFFAOYSA-N 433.464 4.748 30 40 IJEB COCc1cc(C)nc(N/N=C\c2ccc(-c3ccc(Br)cc3)o2)c1C#N 33154825 HXRXPKCQHQAZFS-KSEXSDGBSA-N 425.286 4.877 30 40 IJEB C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2cccc(Cl)c2C)=N1 57401656 UZQIDOXDURRACF-UHFFFAOYSA-N 428.945 4.570 30 40 IJEB CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)nc(C)n2)cc1 97944605 JXANUARWMHIYPG-UHFFFAOYSA-N 432.590 4.973 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 102505009 ATSIYHMOLFCLTI-JBCNATCCSA-N 432.407 4.669 30 40 IJEB COC(=O)C1=C(Nc2ccccc2F)S[C@@H](Cc2ccc(C(F)(F)F)cc2)C1=O 102826987 CRQJZDWYVAQHPN-HNNXBMFYSA-N 425.403 4.568 30 40 IJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(-c3ccc(Cl)c(Cl)c3)o1)[C@H]1C=C[C@H]2C12CC2 408729224 YKWRZTUVHLWVRX-SCWLGSAHSA-N 427.287 4.785 30 40 IJEB Cc1ccc(/N=C\c2cc(Br)c(N3CCOCC3)o2)c(Br)c1 408807182 CHTNLKDZUARQCG-GRSHGNNSSA-N 428.124 4.700 30 40 IJEB CN([C@@H](c1ccccc1)c1ccccc1Br)S(=O)(=O)c1ccc(C#N)cc1 1663998315 QIECWTRUQABQBZ-NRFANRHFSA-N 441.350 4.731 30 40 IJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1 2066368 IIXJJKCWSWJSCF-OAQYLSRUSA-N 426.513 4.932 30 40 IJEB Cc1cccc(NC(=O)c2c(N)n(/N=C/c3ccccc3C)c3nc4ccccc4nc23)c1 2384793 GQQINXOMELJGBJ-RWPZCVJISA-N 434.503 4.918 30 40 IJEB CCOC(=O)c1c(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)sc2c1CCCCC2 6599654 CKCFCDAWOUWTRQ-UHFFFAOYSA-N 435.361 4.965 30 40 IJEB C=CCOc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(N3CCOCC3)cc2)cc1 8993526 ACNMSULGUPGPJB-AREMUKBSSA-N 441.531 4.859 30 40 IJEB N#Cc1c(NC(=O)CSC2=Nc3ccccc3[C@@H]3CC=NN23)sc2c1CCCCC2 9120471 KUXRAEXCYVYYPC-SFHVURJKSA-N 435.578 4.994 30 40 IJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@H]3c3cccs3)ccc2O1 9353909 ZRHBLDNJDMHOPT-QRQCRPRQSA-N 431.513 4.850 30 40 IJEB O=C(/C(=N/Nc1ccc(Br)cc1)S(=O)(=O)c1ccccc1)c1ccccc1 16451221 STKXQFUFVPDRSX-ATJXCDBQSA-N 443.322 4.531 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(CC)cc2)cc1 16733165 TXDBXLSCPZOHFY-UPVQGACJSA-N 447.531 4.571 30 40 IJEB O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(Br)c1)c1ccccc1 18166992 ULAONIAVXRTBIJ-HXUWFJFHSA-N 449.304 4.623 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCCC(=O)O)[C@@H]2c2ccc(Cl)cc2Cl)cc1 102930890 AJFFRGMDCJEIRI-LFVOPCPISA-N 448.302 4.588 30 40 IJEB C#CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OCC 409068801 WASKLMRKUIXIJL-UHFFFAOYSA-N 431.532 4.527 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC 409313240 PBGOKNQTLDCPPY-UHFFFAOYSA-N 428.330 4.783 30 40 IJEB COc1cc(Br)c(Br)c(/C=N/c2cc(C)cc(C)c2O)c1O 1230831 JQOYJLMIXDZUTN-FBCYGCLPSA-N 429.108 4.999 30 40 IJEB O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1ccc(Cl)cc1Cl)c1cccs1 9272856 IZVBEKULCQVTLA-PXAZEXFGSA-N 438.332 4.812 30 40 IJEB CCOc1ccccc1/C=C1\Oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2C1=O 9419176 YFUKHFVAVWGKQM-KSEXSDGBSA-N 430.412 4.649 30 40 IJEB COc1ccc(NC(=O)c2ccc(NCC(=O)Nc3ccc(C#N)c(Cl)c3)cc2)cc1 9491414 SXFXYJHHUDPIBD-UHFFFAOYSA-N 434.883 4.523 30 40 IJEB C/C(=N\OCC(=O)OCC(=O)c1ccc(C2CCCCC2)cc1)c1ccc2c(c1)OCO2 13987817 CQSYCYPDAGFBAR-YZSQISJMSA-N 437.492 4.630 30 40 IJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1cccc(C(C)=O)c1 17085055 SHFOICCXNUQYHN-VHAJSEAWSA-N 435.549 4.652 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3ccncc3)[C@@H]2c2ccc(C(C)C)cc2)cc1 102433315 RYWHKTYMJLACQR-SBXHHDGASA-N 442.515 4.836 30 40 IJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccc(O)cc2)sc1C 102536080 TVGDWDDPHYHZSH-GHNGSUTGSA-N 440.908 4.745 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1 102569767 ZCWAEYIXJAXSEZ-YDJIHCHBSA-N 447.362 4.757 30 40 IJEB CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)cc1OC 102607017 ZXZSYZGJQKUJAS-YDJIHCHBSA-N 429.900 4.579 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc3c(c2)C[C@@H](C)O3)[C@@H]1c1ccc(C(C)C)cc1 104004708 OHZJRFPOAVXLMJ-WZLGSTDNSA-N 449.547 4.592 30 40 IJEB N=C(N/N=C\c1ccc(Cl)c(Cl)c1)C(=N)N/N=C/c1ccc(Cl)c(Cl)c1 104368586 XGEHGWDFEFMGAJ-GNIJEABVSA-N 430.126 4.802 30 40 IJEB COCCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2)S/C1=N\c1ccc(OC)cc1 408938790 SGHNKWNCJZSSTD-ISSOZRQYSA-N 437.565 4.546 30 40 IJEB COCCN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccccc1 408959553 AWAXQCLDLVWGSI-YJMOJNCUSA-N 446.576 4.794 30 40 IJEB CCOc1cc(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc(Br)c1OC 409215716 AITPLGJQMMEYLL-JSDDMWTDSA-N 441.391 4.946 30 40 IJEB CCOc1ccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)cc1 409281905 NJZMEGHCSIXLDW-UHFFFAOYSA-N 428.330 4.737 30 40 IJEB CCOc1ccc2nc(SCC(=O)Nc3ccc(N4CCCC4)cc3)c(C#N)cc2c1 1354892 MLZLNDOIPUBZTN-UHFFFAOYSA-N 432.549 4.836 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N[C@H]2CCCc3ccccc32)c1 2662917 SYKPIJFFKLLLMP-VWLOTQADSA-N 446.572 4.875 30 40 IJEB O=C1[C@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N\N=C\c2ccccc2)N1c1ccccc1 4151151 NFKSFHCOWVWCPA-BMGHZKRNSA-N 430.489 4.676 30 40 IJEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3ccc(Br)cc3)ccc21 8958771 TXMUPUWFOPNKPB-UHFFFAOYSA-N 429.314 4.639 30 40 IJEB C=CCn1c(SCC(=O)N2C[C@@H](C)C[C@@H](C)C2)nc2scc(-c3ccco3)c2c1=O 12541169 QROFGMJWLAKMMJ-GASCZTMLSA-N 443.594 4.501 30 40 IJEB c1ccc([C+](c2ccc(N3CCOCC3)s2)c2ccc(N3CCOCC3)s2)cc1 16491704 HWHBRACSXLVZBI-UHFFFAOYSA-N 425.599 4.502 30 40 IJEB Cn1cc(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(=O)c2cc(F)ccc21 22236594 HFECUZNYXMJALU-UHFFFAOYSA-N 432.295 4.968 30 40 IJEB Cc1ccc(/N=C/c2cc(Br)c(I)o2)c([N+](=O)[O-])c1 59104487 HKIIGNYRMKGRFY-GIDUJCDVSA-N 435.015 4.614 30 40 IJEB O=C(Nc1ccc(Br)cc1)C(F)(F)[C@]1(F)OC(F)(F)C(F)(F)C1(F)F 98050491 NRSICFUIAATBRT-NSHDSACASA-N 446.063 4.582 30 40 IJEB CC(C)(Oc1ccc2c(c1)CC/C(=C/c1cccc(NC(=O)C(F)(F)F)c1)C2=O)C(=O)O 98055723 PHOCYEHXGXBIME-GDNBJRDFSA-N 447.409 4.642 30 40 IJEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(OC)cc2)cc1 102584764 OOUMLGFZGTUFDQ-AYWGPLOBSA-N 429.472 4.720 30 40 IJEB CC1=NN(c2ccccc2)C(=O)[C@@H]1/C=C1\SC(=Nc2cccc(Cl)c2Cl)NC1=O 408771668 ABYNPXAYHTUOOK-YDRQLGOLSA-N 445.331 4.767 30 40 IJEB CC[C@@H]1S/C(=N\N=C\c2cc(Br)ccc2OC)N(Cc2ccccc2)C1=O 2332222 UGOSNZOLYFIZAU-JCAVJTNVSA-N 446.370 4.702 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC(C)C)cc2)cc1 8996613 SPZKYQHXVIQTHY-QFIPXVFZSA-N 432.476 4.862 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@H]2C)nc2cc(Cl)ccc2c1=O 9085559 KRWNISMIMDJVKC-HUUCEWRRSA-N 439.968 4.694 30 40 IJEB C[C@H](Sc1nc2cc(Cl)cnc2[nH]1)C(=O)Nc1sc2c(c1C#N)CCCCC2 9731581 ZVHHQSDQYUXYRF-JTQLQIEISA-N 431.974 4.933 30 40 IJEB C=CCN(C(=O)Cc1cccs1)[C@@H](C(=O)NCc1ccc(OC)cc1)c1ccc(C)cc1 13505957 WDOPAVKYODQDOC-RUZDIDTESA-N 448.588 4.680 30 40 IJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(O)cc2)cc1OC 13549820 OSLTVWPMLYHBNP-MWTRTKDXSA-N 432.476 4.664 30 40 IJEB COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@H]3c2ccc(O)cc2)cc1OC 13549822 OSLTVWPMLYHBNP-QMHKHESXSA-N 432.476 4.664 30 40 IJEB CC(=O)/N=C1\NC(=O)/C(=C\c2cn(Cc3c(F)cccc3Cl)c3ccccc23)S1 18173317 ODCVTCOXYSRJHZ-DJKKODMXSA-N 427.888 4.589 30 40 IJEB COc1ccc(/C=N/Nc2c(Cl)cc(Cl)cc2Cl)cc1CN1CCOCC1 20502884 DKMSUTGKWDTTMX-FOKLQQMPSA-N 428.747 4.934 30 40 IJEB C=CCn1c(SCc2nc(-c3ccco3)no2)nc2sc3c(c2c1=O)CC[C@H](C)C3 24833475 XPHAHTSMPXIINS-LBPRGKRZSA-N 440.550 4.704 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(OC(C)C)cc2)cc1 102374156 GNTVPVSPQKKLNQ-SBXHHDGASA-N 442.515 4.799 30 40 IJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccccc2)[C@H]1c1cccc(Oc2ccccc2)c1 102928596 KVEBKNMIVTVMLM-ZHHPLPSFSA-N 429.472 4.547 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2cccc(C)c2C)cc1)S(=O)(=O)c1ccccc1 224470090 PYDQGAKBQBTXMT-UHFFFAOYSA-N 434.561 4.933 30 40 IJEB O=C(Cn1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)c2ccccc21)Nc1ccc(Cl)cc1 408908424 CJBLLKMOQUMFST-GATIEOLUSA-N 448.870 4.683 30 40 IJEB Cc1ccc(Cl)cc1N=C1NC(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)S1 409132950 YQRIMOAYIXJQAU-ODLFYWEKSA-N 431.920 4.516 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1c(OCc2cccc(F)c2)ccc2ccccc12 409409698 WMAOUIFXDDPEGW-QXVOXHNYSA-N 440.474 4.699 30 40 IJEB Cc1cc2c(cc1CN1CCC(c3csc(Nc4cc(C#N)ccn4)n3)CC1)OCO2 585295185 OYNJGMDYJIOHHU-UHFFFAOYSA-N 433.537 4.570 30 40 IJEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@@H]1c1ccco1)c1ccc(F)cc1 1413461 BGFKQPUJROEQAM-JOCHJYFZSA-N 430.435 4.721 30 40 IJEB CCCCCCCN1C(=O)/C(=C/c2c(NCC)nc3ccc(C)cn3c2=O)SC1=S 3640207 SWOQAHCZHVUFIM-LGMDPLHJSA-N 444.626 4.606 30 40 IJEB CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccs2)cc1 9244340 KTTLEQUNSTWBCJ-JOCHJYFZSA-N 448.544 4.956 30 40 IJEB COc1ccc(CN/N=C/c2cc(C)n(-c3cccc(C(=O)OC(C)C)c3)c2C)cc1OC 20196263 HJPJQODUBCLZDV-LQKURTRISA-N 449.551 4.800 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2cccs2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 100648424 HZUAYVGPDYOJFN-CMJOXMDJSA-N 431.517 4.736 30 40 IJEB C=CCN(Cc1ccc(C(=O)NC(C(C)C)C(C)C)cc1)S(=O)(=O)c1ccc(C)cc1 224478248 QRUGAYAWHHFIMR-UHFFFAOYSA-N 442.625 4.782 30 40 IJEB C=CCOc1ccccc1/C=C1\SC(=O)N(CC(=O)Nc2cc(Cl)ccc2C)C1=O 408536475 ZRXPSZXLYSEFFC-ODLFYWEKSA-N 442.924 4.888 30 40 IJEB CC(C)/N=C1\S/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)cc2)C(=O)N1C(C)C 409200131 HCLMIOOFYUSQAC-UXTWZOPHSA-N 426.498 4.871 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(O[C@@H](C)CC)c1 409288191 DQBUUNWOUPYBIO-AWEZNQCLSA-N 428.330 4.781 30 40 IJEB C=CCOc1cccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c1 409299626 RDLYBERGBODZGZ-UHFFFAOYSA-N 426.314 4.729 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)o1 1531337056 JAZQMLDZPBWTLW-JMKVTYIUSA-N 443.345 4.748 30 40 IJEB C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2ccc(C)cc2C)cc1 2086031 RDASRTGSMQRGLR-DEOSSOPVSA-N 427.504 4.780 30 40 IJEB C[C@@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1cccc([N+](=O)[O-])c1 3256684 KUHPDMVWKBZBHZ-OAHLLOKOSA-N 447.472 4.802 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1-c1ccccc1OC 9204943 JMCBSHGXLBRBGC-UHFFFAOYSA-N 428.945 4.832 30 40 IJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9271504 ZCSZKSUPYCNCTL-QHCPKHFHSA-N 446.478 4.788 30 40 IJEB COC(=O)c1ccc(/C=C2\Oc3cc(OC(=O)c4ccccc4Cl)ccc3C2=O)cc1 9346407 UTCCPLOMPJOFMU-MTJSOVHGSA-N 434.831 4.962 30 40 IJEB C=CCn1c(SCC(=O)N(CCC#N)c2ccccc2F)nnc1C1CCCCC1 9456978 CBOUHAHJKGDLIZ-UHFFFAOYSA-N 427.549 4.690 30 40 IJEB O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccccc1 9846306 PRGAWTBLXYPNFS-MCMRFMRISA-N 429.545 4.890 30 40 IJEB C=CCOc1ccccc1/C=C1\C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1c1ccccc1 12363633 PAWZENYVGNCUHZ-XLNRJJMWSA-N 425.444 4.994 30 40 IJEB C=CCN(C(=O)c1nn(-c2ccccc2F)c(C)cc1=O)c1nc(-c2ccccc2)cs1 15608261 SHYMGNGUPDOAQW-UHFFFAOYSA-N 446.507 4.636 30 40 IJEB CC(C)(O)C#Cc1ccc(CN2C[C@@H](c3cc(C(F)F)[nH]n3)[C@H](c3ccccc3)C2)cc1 72395571 QHWGSMFABNLENG-FCHUYYIVSA-N 435.518 4.853 30 40 IJEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@@H]2c2ccc(C(C)C)cc2)s1 102610115 AESCCMOHEQYODF-UYTDBDHRSA-N 441.534 4.603 30 40 IJEB COC(=O)C1=C(Nc2ccccc2F)S[C@H](Cc2ccc(C(F)(F)F)cc2)C1=O 102826986 CRQJZDWYVAQHPN-OAHLLOKOSA-N 425.403 4.568 30 40 IJEB COc1ccc(OCc2nc(SCc3cccc4ccccc34)nc(N)c2C#N)cc1 223695815 JWZUOJLUWWIJSQ-UHFFFAOYSA-N 428.517 4.964 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2Cl)nnc1-c1ccccc1O 408599860 MYZOWFOKDVHTBT-UHFFFAOYSA-N 435.336 4.874 30 40 IJEB N#Cc1c(Sc2nnnn2-c2ccccc2)nc(CCc2ccccc2)c2c1CCCC2 12550980 KTDVXUBPHVICJD-UHFFFAOYSA-N 438.560 4.744 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2nnc(C3CCCCC3)o2)n(Cc2ccco2)c1C 14245109 LQCKBCVOZRIEMO-UHFFFAOYSA-N 439.541 4.779 30 40 IJEB N#Cc1ccc(-c2ccc(Cl)cc2Cl)nc1S(=O)(=O)Cc1nc2ccccc2[nH]1 16525076 RRMXVCHDELDYRA-UHFFFAOYSA-N 443.315 4.777 30 40 IJEB COc1ccc(CN/N=C/c2cc(Cl)ccc2OCc2ccc(C#N)cc2)cc1OC 20196339 MXDVGJQYYWMUCO-RWPZCVJISA-N 435.911 4.932 30 40 IJEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4ccc(F)c(F)c4)CC3)c2c1 44167672 URNJEEHERHANOM-UHFFFAOYSA-N 436.462 4.638 30 40 IJEB C=CCN1C(=O)/C(=C\c2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)SC1=S 96663133 WDESEKLWIQUQPX-LICLKQGHSA-N 429.592 4.832 30 40 IJEB C=CCn1c(SCCCCCCCC)nc(O)c([C@@H]2NCCc3ccccc32)c1=O 97952302 XZCYJZBAUAKYTK-OAQYLSRUSA-N 427.614 4.823 30 40 IJEB O=C(/C(=N/Nc1cccc(Cl)c1)C(=O)C(F)(F)F)c1ccc(Br)cc1 100405130 ZQYZVSUUHDNPEJ-QRVIBDJDSA-N 433.611 4.885 30 40 IJEB CCCCCCCC(=O)N[C@@H](NC(=S)Nc1ccccc1O)C(Cl)(Cl)Cl 102620135 HEBHCACIRPIMAZ-HNNXBMFYSA-N 440.824 4.852 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2)cc1 102881906 RVRGINQXCLKIKC-NHFXJNLRSA-N 434.517 4.785 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=O)N(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1 215201934 QMEFCJANWPPYTC-UFWORHAWSA-N 429.881 4.870 30 40 IJEB C=CCN(c1cccc([N+](=O)[O-])c1C)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224627508 ZMIUVRGVTXQJBG-UHFFFAOYSA-N 431.297 4.600 30 40 IJEB Cc1cc(N=C2NC(=O)/C(=C/c3ccc(C(=O)O)cc3)S2)cc(C)c1Br 408766210 SQPIFVCDDJSNDC-DHDCSXOGSA-N 431.311 4.656 30 40 IJEB CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(Cl)c([N+](=O)[O-])c1 409292660 HVYCTKOXYUKVIU-UHFFFAOYSA-N 449.692 4.726 30 40 IJEB Oc1c(Br)cc(Cl)cc1/C=N/c1ccc(I)cn1 1231827 CFEJBNVAVZHIEQ-FZSIALSZSA-N 437.462 4.558 30 40 IJEB Cc1c(C(=O)OCC(=O)N(CCC#N)c2ccccc2)oc2ccc(Br)cc12 3283858 GFZXCYWDDPQALY-UHFFFAOYSA-N 441.281 4.607 30 40 IJEB COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(C)C)cc2)c1 8740717 RKQTUCPODYEVIZ-JOCHJYFZSA-N 432.476 4.898 30 40 IJEB CN(C)c1ccc(/C=N/Nc2nc3sc4c(c3c(=O)n2C2CCCCC2)CCC4)cc1 8934312 QLKWXINIEMDSJO-MFKUBSTISA-N 435.597 4.964 30 40 IJEB CCOc1ccc(N/C(=N/C(=O)COc2ccc(CC)cc2)Nc2nc(C)cc(C)n2)cc1 9427322 IQTOCFQPDWFAAQ-UHFFFAOYSA-N 447.539 4.540 30 40 IJEB O=C1C(=O)N(c2ccc(Cl)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1 100439768 YBVNZUFHNRNDAC-NHFXJNLRSA-N 434.835 4.875 30 40 IJEB Nc1oc(-c2ccccc2F)nc1-c1nnc(C(F)(F)C(F)(F)C(F)(F)C(F)F)o1 101411828 NTRGAZVQPGLODR-UHFFFAOYSA-N 446.229 4.740 30 40 IJEB COc1ccccc1/N=C/c1ccc(CNC(=O)C(=O)Nc2ccc(Cl)c(Cl)c2)o1 408785060 FRQFJDMDQAPNGK-BHGWPJFGSA-N 446.290 4.601 30 40 IJEB CCN1C(=O)/C(=C\c2ccc(N3CCOCC3)c(C)c2)S/C1=N/c1ccc(F)cc1 409237553 XJLLAZATMMNYBL-DIRPYQRSSA-N 425.529 4.595 30 40 IJEB O=[N+]([O-])c1cc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2Cl)ccc1Cl 2341137 JVTAKUPDKMJHAC-GXHLCREISA-N 428.688 4.984 30 40 IJEB O=C(Nc1ccc(Br)cc1Br)C(F)(F)C(F)(F)C(F)(F)F 2734119 RIXYNXOUDRTGQI-UHFFFAOYSA-N 446.942 4.983 30 40 IJEB COc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3N2)cc1 3010968 WWECYCCQMOLQFC-MJGOQNOKSA-N 441.413 4.676 30 40 IJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(Cl)cc1 3271493 DJOHVHJPGHEHMY-UHFFFAOYSA-N 442.972 4.990 30 40 IJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3F)ccc2O1 9423994 YARJMVLTVUCMQG-PEBXRYMYSA-N 433.435 4.521 30 40 IJEB C=CCn1c(=O)c2ccccc2n2c(SCC(=O)c3ccc([C@@H](C)CC)cc3)nnc12 9717173 WGIKLYLCGUEDIM-INIZCTEOSA-N 432.549 4.719 30 40 IJEB CN(C)c1ccc(/C=N/N2C(=N)N(c3ccccc3)C(=S)/C2=N\c2ccccc2)cc1 15985820 UEVBPCKRRODYTM-IMIASBIESA-N 426.549 4.901 30 40 IJEB COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(O)c3CN3CCCC[C@@H]3C)C1=O)cn2C 28182426 NGWANGCPNJXOSG-OGQLAUOESA-N 432.520 4.883 30 40 IJEB Nc1nc(C(=NOC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)O)cs1 256010641 XEZIFGWTSLOMMT-UHFFFAOYSA-N 429.501 4.523 30 40 IJEB CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Br)ccc3OCC#N)S2)cc1 408783623 PIEPFRDDESBQLL-JKALPCAWSA-N 444.354 4.513 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1Cl 408963286 BHJAFOZHUWAOCJ-GZTJUZNOSA-N 433.316 4.906 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)cc1Br 408966923 RHRZEVOANBTZMB-LDADJPATSA-N 445.338 4.914 30 40 IJEB COc1ccc(/C=C/C(=O)c2nc3ccccc3n2CC(=O)c2ccc(OC)cc2)cc1 8410060 BAZVPXYHLGUJIY-CXUHLZMHSA-N 426.472 4.833 30 40 IJEB aggregator CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(F)cc2)cc1 8896072 YCCDVMDERNHIMB-NRFANRHFSA-N 436.439 4.694 30 40 IJEB CCOC(=O)/C(C)=N/Nc1ccc([C@](C#N)(C(=O)C2CCCCC2)c2ccccc2)cc1 11692132 PNARFHIGFHBMDB-UIZNLQPJSA-N 431.536 4.997 30 40 IJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3cccs3)c2c1 15920348 CGJKVXLTVNEDNZ-OAQYLSRUSA-N 448.500 4.652 30 40 IJEB COc1cccc(C(=O)NC(=S)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 17095587 MCKMJDZIWXQRKF-AWEZNQCLSA-N 427.595 4.906 30 40 IJEB C#CCOc1cc(Br)c(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1OCC 408904051 CWXHZZUDFYTATB-LDADJPATSA-N 439.309 4.666 30 40 IJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2C)S/C1=N\c1cc(Cl)ccc1OC 996863 WYXYTOKLEOVIAK-NWIBBQCFSA-N 443.956 4.803 30 40 IJEB COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c(OC)c1 8926017 HIHOQWLSRJSNMS-SMIHKQSGSA-N 441.531 4.720 30 40 IJEB O=C(O)c1ccccc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 9296448 ZSQSAUTZPZCFQI-BUVRLJJBSA-N 425.452 4.503 30 40 IJEB O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1cnc(N/N=C/c2cccc(Cl)c2)s1 9659473 TYNZTWYZQUFZNW-LSFURLLWSA-N 426.841 4.924 30 40 IJEB O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1ccccc1 9849865 KVCGORYRTLNUDZ-LQUAGZSJSA-N 433.508 4.986 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(O)\C=C\c2ccccc2)[C@@H]1c1ccccc1Cl 13617931 GORRAJAFVGSUAJ-QGCDDDHDSA-N 438.955 4.660 30 40 IJEB C=CCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N\c1ccc(C)cc1 32624432 NWYNFLJKCMFNSA-VHXPQNKSSA-N 441.622 4.974 30 40 IJEB CCCN1C(=O)/C(=C/c2ccc(O)c([N+](=O)[O-])c2)S/C1=N/c1ccc(OCC)cc1 97464851 SSEZGAPPASYUHX-GWSFVKJMSA-N 427.482 4.713 30 40 IJEB C=CCN(c1cccc(C(=O)OCC)c1C)S(=O)(=O)c1cc(Cl)ccc1Cl 224943767 CIOHGTVFKDGJNX-UHFFFAOYSA-N 428.337 4.860 30 40 IJEB CCOc1ccc(/N=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)cc1 409211441 JFJKPVOIYNJMCB-LFVJCYFKSA-N 425.506 4.921 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1c(C)nn(-c2ccccc2)c1C 2759231 XFJQDHDSKSAGME-XMMPIXPASA-N 433.552 4.656 30 40 IJEB CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc(C)ccc2C)[C@H]1c1cccs1 19999113 QYLDOWHYFMOOLY-OAQYLSRUSA-N 426.582 4.675 30 40 IJEB C[C@@H]1C/C(=C/c2ccccc2)c2nc3ccccc3c(C(=O)OCC(=O)NCCC#N)c2C1 69841984 IOARUMSNYWUBRI-HWLQVLAGSA-N 439.515 4.544 30 40 IJEB COc1cc(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)ccc1O 408756714 SPYXUCQHGZKYIK-SXGWCWSVSA-N 433.327 4.672 30 40 IJEB N#Cc1cc([N+](=O)[O-])cc2c1N[C@@H](c1cc3c(cc1Br)OCO3)[C@H]1CC=C[C@@H]21 408758541 MDFGQXBRYJWYGL-MTJIALIYSA-N 440.253 4.784 30 40 IJEB CCOc1ccccc1/C=N/n1c([C@H](C)CC)nc2ccc(Br)cc2c1=O 1531347133 OIBDKISSJBVCQT-JMKVTYIUSA-N 428.330 4.953 30 40 IJEB COc1cc(OC)c(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2O)c(OC)c1 8382291 ZKNJYUVMPHFUBW-ZHACJKMWSA-N 442.508 4.840 30 40 IJEB biogenic,in-vitro CCN1C(=O)[C@H](CC(=O)Nc2ccccc2OC)S/C1=N\c1ccc(C)c(Cl)c1 8385106 GLWYDOGHYHVBSF-NKWDDMGQSA-N 431.945 4.637 30 40 IJEB COc1ccc(C(=O)O/N=C(/c2ccc(OC)cc2)[C@@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 8857127 JZUFUKPTMPEVPI-OTDVWRSXSA-N 445.471 4.797 30 40 IJEB COc1ccc(-c2nnc(S[C@H](C)C(=O)Nc3cccc(C#N)c3)n2CC(C)C)cc1 9112669 CGUQTAAKRUJGEC-MRXNPFEDSA-N 435.553 4.601 30 40 IJEB COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(C5CCCCC5)c4ncn3n2)cc1 9184385 OHTDKOKVXBFHNV-LGJNPRDNSA-N 432.528 4.760 30 40 IJEB N#Cc1c(NC(=O)c2cnn3c2N[C@H](c2ccco2)C[C@@H]3C(F)(F)F)sc2c1CCC2 9435899 ZKBOFHSGZZJHMX-XJKSGUPXSA-N 447.442 4.811 30 40 IJEB Cc1nnc(S[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)n1-c1ccccc1 9727905 OVENGZLPFPZSQP-AWEZNQCLSA-N 437.594 4.897 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)CC(C)(C)C)C1 19082614 SBZSSKWNDJNLPK-MHZLTWQESA-N 433.596 4.638 30 40 IJEB C=CCn1cc2c3c(cccc31)[C@H](CC(C)C)N[C@H](C(=O)NCc1ccccc1OC)C2 49171863 SWRJMVOCFVPSAH-GOTSBHOMSA-N 431.580 4.754 30 40 IJEB biogenic,in-vitro C#CCOc1c(Cl)cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)cc1OCC 59106046 GUXFCVYWTARDMN-LDADJPATSA-N 430.888 4.781 30 40 IJEB CCCOc1ccc(N2C(=O)C[C@@H](S/C(=N/c3ccc(C)c(Cl)c3)NC)C2=O)cc1 103297082 FDFHIPUMURZBEG-LJQANCHMSA-N 445.972 4.709 30 40 IJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1F 409073808 IQSDLFDPFQROQM-BHGWPJFGSA-N 430.823 4.816 30 40 IJEB COc1cc(Br)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC 409208634 DFSTVPDLJNXMQC-PCBILBORSA-N 427.364 4.555 30 40 IJEB CCOC(=O)COc1c(Br)cc(/C=C2/Sc3ccccc3C2=O)cc1OC 409325727 AEDLOASECYFEMK-LICLKQGHSA-N 449.322 4.729 30 40 IJEB CCCNC(=O)c1c(/N=C/c2ccc(COc3c(Cl)cccc3Cl)o2)cnn1C 2798160 GJBZAQXXSLQFEL-YSURURNPSA-N 435.311 4.789 30 40 IJEB COCCN1C(=O)/C(=C\c2cc(Br)ccc2OC)S/C1=N\c1ccccc1 15012605 ZOZZDQVSQYJXSK-PVTBXJRFSA-N 447.354 4.708 30 40 IJEB N#Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3=C(c3ccccc3)c3ccccc3)[C@@H]2C1=O 15188673 OFRQBAXULZRXOQ-ZKBLBJRCSA-N 428.491 4.982 30 40 IJEB CCOc1cc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc(Cl)c1O 35669438 XAEYZASDNHYYLH-ZRXYRDEMSA-N 446.912 4.766 30 40 IJEB C=CCN1C(=O)[C@@H](CC(=O)c2ccc3c(c2)CCCC3)S/C1=N/N=C/c1ccccc1 100972366 IHRJXNUVDZFSBF-ASNNXINPSA-N 431.561 4.658 30 40 IJEB CCOCCN1C(=O)/C(=C/c2ccc(O)c(Br)c2)S/C1=N/c1ccccc1 101550601 AYNIAMRTTOQSLJ-YISMEOAQSA-N 447.354 4.795 30 40 IJEB Cc1ccc(Cl)cc1N/N=C1\C(=O)N(C2CSC2)c2ccc(C(F)(F)F)cc21 223744343 KYXAVVHAOJBLBV-UQQQWYQISA-N 425.863 4.945 30 40 IJEB CC(C)c1ccc(N/N=C2\C(=O)N(C3CSC3)c3ccc(Br)cc32)cc1 223762400 LOOUOAASKGMIFF-NMWGTECJSA-N 430.371 4.851 30 40 IJEB O=C1NC(=Nc2ccc(Br)cc2)S/C1=C\c1ccc(N2CCCC2)cc1 408960805 OFAAILVGIDJVRZ-AQTBWJFISA-N 428.355 4.941 30 40 IJEB COc1c2c(cc3c1[C@H](CC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C)[N+](C)(C)CC3)OCO2 4028339 NLHLDHDELFUZNZ-KSDPHVGKSA-N 426.577 4.995 30 40 IJEB biogenic C/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1N1CCOCC1 8671156 HKOBMBXYMMXWLT-RPPGKUMJSA-N 442.825 4.563 30 40 IJEB COc1cc2c(cc1OC)/C(=C/C(=O)c1ccc(-n3nc(C)c(Cl)c3C)cc1)NCC2 13556861 QQEONCKRLZCBCE-MOSHPQCFSA-N 437.927 4.529 30 40 IJEB CCN(CC)c1ccc(/C=N/Nc2nc(C)c([N+](=O)[O-])c(N(C)c3ccccc3)n2)cc1 16678483 SWTVEVOYNCXIPG-LFVJCYFKSA-N 433.516 4.753 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2ccc(F)cc2)cc1 16732562 LTHVIFUSCGDDBX-JOCHJYFZSA-N 433.435 4.762 30 40 IJEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@H](C)C(=O)OC 59409806 DCXYEWBJSCNEGI-FHLUDLGCSA-N 445.600 4.815 30 40 IJEB biogenic C=CCOc1ccc([C@@H](C[N+](=O)[O-])Sc2nnc(C)n2-c2ccc(C)cc2)cc1OC 408571570 PAHXJEKCLHXOQK-OAQYLSRUSA-N 440.525 4.568 30 40 IJEB COC(=O)c1ccc(/N=C/c2ccc(OCc3cccc(C(=O)O)c3)c(OC)c2)c(C)c1 408851998 PCSWHLXRAHSCRD-VULFUBBASA-N 433.460 4.818 30 40 IJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5ccco5)nc4c32)cc1 2415603 KBCGJEZIPXEHMP-LJQANCHMSA-N 442.475 4.560 30 40 IJEB Cc1cc2occ(CC(=O)OCC(=O)Nc3sc4c(c3C#N)CC[C@@H](C)C4)c2cc1C 3379943 ZWXYZZMGFFPDCZ-CYBMUJFWSA-N 436.533 4.832 30 40 IJEB aggregator N#Cc1c(SCC(=O)NCc2ccc(Cl)cc2)nc2c(c1C(F)(F)F)CCC2 6444821 NMLUQDOLXYBGGI-UHFFFAOYSA-N 425.863 4.523 30 40 IJEB CCn1c(SCC(=O)Nc2sc3c(c2C#N)CCCCC3)nnc1-c1cccs1 13137266 CDLLPCNGCCCAEU-UHFFFAOYSA-N 443.623 4.959 30 40 IJEB COc1ccc(O)c(/C=N/c2ccc(OC)c(S(=O)(=O)Nc3ccccc3Cl)c2)c1 13140086 ZFWQGYNIYCLEBA-YDZHTSKRSA-N 446.912 4.614 30 40 IJEB C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@@H]2C)nnc1-c1cc2cccc(OC)c2o1 33535855 UBTNMQAGXKJAOJ-DOTOQJQBSA-N 440.569 4.673 30 40 IJEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 102492509 QEAYSRDIFDOMEN-HOGKFDNTSA-N 444.443 4.620 30 40 IJEB CC(C)Oc1ccc([N+](=O)[O-])cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409408794 ZJUOKKKNFGERMI-UHFFFAOYSA-N 428.448 4.641 30 40 IJEB CCOc1ccc(OCC)c(NC(=O)CSc2nc3cc(OC)ccc3cc2C#N)c1 1354731 JKDXIYCTDBCATQ-UHFFFAOYSA-N 437.521 4.643 30 40 IJEB N#CCCn1c(SCC(=O)NCCSc2ccc(Cl)cc2)nc2ccccc21 9588998 OSUSGZDAXHBBLC-UHFFFAOYSA-N 430.986 4.604 30 40 IJEB CCOC(=O)/C(C(N)=O)=C1\O[C@@H](c2ccc(Cl)cc2)C\C1=N/c1ccc(Cl)cc1 12412153 NCQNKFDCRGPNIK-NTBXPBKXSA-N 433.291 4.530 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 13551266 PBVULEZWBQTRCN-HXUWFJFHSA-N 447.362 4.832 30 40 IJEB Cc1ccc(CN2c3ccsc3C(=O)/C(=C/Nc3ccc(F)cc3F)S2(=O)=O)cc1 20575690 SAEXQLJZULDHGJ-ODLFYWEKSA-N 446.500 4.821 30 40 IJEB CCOc1ccc(NC(=O)COc2cccc(C=C3C(=O)c4ccccc4C3=O)c2)cc1 408576721 ZRRQUQNOSWQLQB-UHFFFAOYSA-N 427.456 4.565 30 40 IJEB C#CCn1cc(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c2ccccc21 409033596 MGZUAKAGACVIID-ZROIWOOFSA-N 429.348 4.776 30 40 IJEB O=S(=O)(NC1C[C@@H](C(F)(F)F)C[C@H](C(F)(F)F)C1)c1ccc(C(F)(F)F)s1 643188072 MAMHXCCOIIWTTO-BQBZGAKWSA-N 449.360 4.955 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N(CC)CC)cc1 1531304490 CXZGQTBNQXURTJ-BUVRLJJBSA-N 441.373 4.840 30 40 IJEB Cc1ccc(-n2c(SCC(=O)Nc3ccc(C#N)cc3)nc3ccccc3c2=O)cc1C 3248528 MUOWPMVGDPUEET-UHFFFAOYSA-N 440.528 4.605 30 40 IJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1Cl 16711558 WACBAZQSDVOKKE-IBGZPJMESA-N 433.335 4.523 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2ccc(OC)cc2)cc1 16734390 SSRKXAOGMXSOEG-QHCPKHFHSA-N 445.471 4.632 30 40 IJEB N/C(=N\Cc1ccco1)SCc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1 19672903 YJSFMDYLKMIVMG-UHFFFAOYSA-N 430.942 4.646 30 40 IJEB Cc1ccc(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccco1 25074644 VAKFGPZRBFGFMN-UHFFFAOYSA-N 426.394 4.641 30 40 IJEB C[C@H](ON=C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)Nc1ccc(F)c(Cl)c1 25151031 OPNYTXWPTIFXLV-AWEZNQCLSA-N 432.883 4.507 30 40 IJEB CCOc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702431 CODQPXWIUFVYDE-CVYRBCPQSA-N 449.547 4.878 30 40 IJEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)cc1O 409087663 JIKXTECHYZQLII-IFRROFPPSA-N 434.168 4.536 30 40 IJEB CCOc1ccccc1/C=C1\Oc2cc(OS(=O)(=O)c3ccc(C)cc3)ccc2C1=O 9420378 UQRNIBJFYSQSTC-UCQKPKSFSA-N 436.485 4.778 30 40 IJEB COc1cc(OC)c([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1OC 18197532 PCUBQXMOXHBKEO-QHCPKHFHSA-N 437.492 4.642 30 40 IJEB N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccnc4ccccc34)CC1)C2 26574567 OLWRVVHPJFLNPW-UHFFFAOYSA-N 438.575 4.843 30 40 IJEB in-vitro Cc1cccc(N[P@]2(=O)c3c(C)nn(CCC#N)c3N=C(c3ccccc3)N2C)c1C 102141065 LPYMOZMXJTWERK-WJOKGBTCSA-N 432.468 4.676 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3ccccc3)c2)CCN(Cc2ccccn2)CC1 257305091 SOKGMSXXDCTFRH-UHFFFAOYSA-N 425.576 4.876 30 40 IJEB CCc1ccc(N=C2NC(=O)/C(=C/c3ccc(I)cc3)S2)cc1 408761378 JEDDVZFBQMRSMO-WJDWOHSUSA-N 434.302 4.745 30 40 IJEB CCN1C(=O)/C(=C\c2cn(CC(=O)OC)c3ccccc23)S/C1=N/c1ccc(F)cc1 409235511 BUTTZRWPDJRUJR-RDQSSUSYSA-N 437.496 4.577 30 40 IJEB COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Oc2ncn3nc(-c4ccco4)nc3c21 9430102 OLVXECIVCITRLC-IBGZPJMESA-N 442.475 4.560 30 40 IJEB N#CCCN(Cc1ccco1)C(=O)CSc1nnc(-c2cccs2)n1-c1ccccc1 9950841 KHCMURCAYCJGFQ-UHFFFAOYSA-N 449.561 4.623 30 40 IJEB CCOC(=O)/C(C)=N/Nc1ccc([C@](C#N)(C(=O)c2ccco2)c2ccc(Cl)cc2)cc1 11692154 TWHSFORAMWENIM-UJBXUPAJSA-N 449.894 4.976 30 40 IJEB Cc1ccc(-c2csc3ncn(CC(=O)Nc4cc(Cl)ccc4C#N)c(=O)c23)s1 13112928 VREYDRYLIGUFHP-UHFFFAOYSA-N 440.937 4.659 30 40 IJEB N#CCCCOc1cccc(NC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)c1 59770950 FDNGXVFIEQISGP-KROKWJMESA-N 435.568 4.515 30 40 IJEB COc1cc(/C=N\Nc2ccc([N+](=O)[O-])cn2)cc(Cl)c1OCc1cccc(F)c1 408748481 AVPZFCGARVHLNB-VROXFSQNSA-N 430.823 4.816 30 40 IJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)NC(=O)N(c3ccc(CC)cc3)C2=O)cc1Cl 408983108 KOJKJFBZOVIDRF-YBEGLDIGSA-N 445.302 4.787 30 40 IJEB CCCCCNC(=O)c1c(N)n(/N=C/c2cccc(Cl)c2)c2nc3ccccc3nc12 2251146 YBUHYAKEFRVHAC-MZJWZYIUSA-N 434.931 4.622 30 40 IJEB CN1C(=O)[C@@H](CC(=O)Nc2ccccc2F)S/C1=N\c1ccc(Cl)c(Cl)c1 9850942 BZDAXNYSRSFCJQ-VGLIXDPASA-N 426.300 4.723 30 40 IJEB Cc1c(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c2ccccc2n1C 14408241 HTGPJOAOZQJNDF-KLMSHATBSA-N 445.522 4.713 30 40 IJEB C=CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 18195329 OHISARFKYYWBTM-QFIPXVFZSA-N 441.531 4.931 30 40 IJEB O=S(=O)(/C(=N\Nc1ccc(Cl)cc1)NNc1ccc(Cl)cc1)c1ccccc1 28294467 OSPGLUHRCJTWNZ-UHFFFAOYSA-N 435.336 4.767 30 40 IJEB C[C@H]1C[C@@H](C)CN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)N[C@H](C)c2ccccc2)C1 102703735 QUJKLQMUQPLXGG-RCLSDMTESA-N 427.552 4.597 30 40 IJEB C=CCc1cc(/C=C2\SC(=O)N(CC(=O)c3ccc(Cl)cc3)C2=O)cc(OC)c1O 409347754 QQXGZCXFHMUBIJ-ODLFYWEKSA-N 443.908 4.702 30 40 IJEB CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC=C1C(=O)CCCC1=O 1103119 HZSLBWNSUQLBSZ-UHFFFAOYSA-N 448.338 4.972 30 40 IJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)cc1 1456946 UQNNQKRYIWEKHN-AVRWGWEMSA-N 447.531 4.714 30 40 IJEB CCCCCCCc1c(C)[nH]n(-c2nnc3c(n2)[nH]c2ccc(Br)cc23)c1=O 2495948 CWRNOMKQMBYBTC-UHFFFAOYSA-N 443.349 4.569 30 40 IJEB CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1ccccc1OC)C2=O)c1ccccc1 9192105 HCBSFPZFLZVEDZ-GJFKPFFXSA-N 430.456 4.995 30 40 IJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(Cl)cc1 20035481 HTMZVCNBRWXMST-UHFFFAOYSA-N 447.874 4.829 30 40 IJEB C=CCN1c2ccccc2C(c2ccccc2)=C(C(=O)Nc2ccc(CC)cc2)S1(=O)=O 20063610 WEIMICHIZLJNGP-UHFFFAOYSA-N 444.556 4.983 30 40 IJEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@H](C)C(=O)OC 59409814 DCXYEWBJSCNEGI-TXNKRVBXSA-N 445.600 4.815 30 40 IJEB biogenic O=C(NCc1ccc(/C=N/c2ccc(F)cc2)o1)C(=O)Nc1cc(Cl)cc(Cl)c1 408771379 FZSPMDGAGYPGLQ-YSURURNPSA-N 434.254 4.731 30 40 IJEB C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccccc1 408885020 WLQYEFKSWUUTAQ-ZXBHJJAKSA-N 449.576 4.733 30 40 IJEB Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccc(C(C)(C)C)cc2)s1 1474124 IZGGDNJNFCHEBB-KRWDZBQOSA-N 439.562 4.988 30 40 IJEB CC1=C(C(=O)OCc2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 3013341 KOOQLOCLRSQUQM-HSZRJFAPSA-N 446.503 4.942 30 40 IJEB COc1cc(/C=N/OCC(=O)N[C@@H]2CCCC[C@@H]2C)ccc1OCc1ccc(Cl)cc1 8691167 LSDGMVNKTSYDPM-JDJDKPJZSA-N 444.959 4.973 30 40 IJEB C[C@@H](Sc1nncn1-c1ccccc1F)C(=O)Nc1sc2c(c1C#N)CCCCC2 9470727 YQIFDFKHNBGVQR-CYBMUJFWSA-N 441.557 4.728 30 40 IJEB C=CCn1c(S[C@@H](CC)C(=O)Nc2ccc(F)cc2)nc2sc(C)c(C)c2c1=O 11149165 RWIVUBWQKLKZAG-INIZCTEOSA-N 431.558 4.909 30 40 IJEB COc1ccc(-c2nnc(S[C@H](C#N)Cc3ccc(C)cc3)n2C[C@H]2CCCO2)cc1 13016480 RTRGFLLDFZINMG-YADHBBJMSA-N 434.565 4.668 30 40 IJEB CCc1ccc2c(c1)/C(=N/Nc1nc(-c3ccc(Br)cc3)cs1)C(=O)N2 13857155 GYMUYFBHRWBNCN-UHFFFAOYSA-N 427.327 4.903 30 40 IJEB CN(C)c1ccc(/N=N/c2ccccc2C(=O)OCC(=O)Nc2cccc(C#N)c2)cc1 14361218 UZHJBUFQELQCSN-BYYHNAKLSA-N 427.464 4.835 30 40 IJEB C/C(=N\OC(=O)NS(=O)(=O)c1ccc(C)cc1)c1ccc2c(c1)Oc1ccccc1O2 16310207 JISOZMUIIJJBNY-HZHRSRAPSA-N 438.461 4.732 30 40 IJEB CCOc1cc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OCc1ccccc1 59399032 FHHOYLTXAMBNJZ-OEAKJJBVSA-N 436.424 4.927 30 40 IJEB N#Cc1c(OCc2cccc3ccccc23)nn(Cc2ccc(Br)cc2)c1N 225843884 UAFFJGKQWKFHGG-UHFFFAOYSA-N 433.309 4.880 30 40 IJEB CCCCCCCc1nnc(SCC(=O)Nc2ccc(Br)cc2)n1C 408560489 JCLQKAHLHLPUGQ-UHFFFAOYSA-N 425.396 4.821 30 40 IJEB CCOc1cc(/C=C2\S/C(=N/C)N(C)C2=O)cc(Cl)c1OCc1ccc(F)cc1 408859595 YMSXFLRTKGITCD-USFSGSQCSA-N 434.920 4.989 30 40 IJEB Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 409058992 QDQYTKYHYJWJQS-ZDUSSCGKSA-N 433.555 4.788 30 40 IJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C1=O 409165353 WXOWUPXVOPKXMP-RGVLZGJSSA-N 431.429 4.963 30 40 IJEB CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@H](c3ccccc3)CC2=O)N1 822765 YNPLALOYFKNWLX-YADARESESA-N 446.503 4.908 30 40 IJEB N#Cc1c(NC(=O)COc2ccc3oc(-c4ccco4)cc(=O)c3c2)sc2c1CCCC2 937406 BULGPGOSMUXIAB-UHFFFAOYSA-N 446.484 4.882 30 40 IJEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc3[nH]c4c(c3c2)CCCC4)c1 3362382 BHJPRROSNVHGRA-UHFFFAOYSA-N 429.520 4.767 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccc(F)cc2)cc1 8901867 PKYKUYUPCSPPHN-IBGZPJMESA-N 438.480 4.691 30 40 IJEB COc1ccc(CN/N=C/c2cc(C)n(-c3cccc(Br)c3)c2C)cc1OC 20196207 ZKCCOJGVVXJBIF-AFUMVMLFSA-N 442.357 4.998 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(F)c2)nnc1-c1cc2cccc(OC)c2o1 33399836 CZSFFBMMWJSCAZ-UHFFFAOYSA-N 438.484 4.756 30 40 IJEB N#CCSc1ccccc1NC(=O)CN1CCCCC[C@@H]1C[C@H](O)c1cccs1 79024405 PBBPPVVNHGVISJ-MJGOQNOKSA-N 429.611 4.671 30 40 IJEB CCC(=O)C1=C(NCCc2c(C)[nH]c3ccc(OC)cc23)C[C@@H](c2ccccc2)CC1=O 100140121 MPGYJZBDUQKJFD-LJQANCHMSA-N 430.548 4.997 30 40 IJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Cl 408852547 HLBOJWIPZMKFLL-CXUHLZMHSA-N 445.302 4.841 30 40 IJEB Cc1nn(-c2cccc3ccccc23)c(C)c1/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408993211 CRAHNFDTTSOBRM-QRVIBDJDSA-N 430.424 4.905 30 40 IJEB C=CCn1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 409220507 AVGMUQUDMUTRAL-WOJGMQOQSA-N 435.936 4.620 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(OCC)cc1 1531337124 LOHGTNQIFODOFD-OEAKJJBVSA-N 428.330 4.783 30 40 IJEB CCOc1ccc(NC2=C(C(C)=O)[C@H](c3ccc(F)cc3)[C@@H](C(C)=O)[C@@](C)(O)C2)cc1 4182740 SRUCGZGLBWELGI-GVAUOCQISA-N 425.500 4.623 30 40 IJEB COc1ccc(-n2nc(C)c([C@@H]3C=C[C@@H](NC(=S)Nc4cccc(C#N)c4)C3)c2C)cc1 8623911 JGRCYGHINWIYOL-TZIWHRDSSA-N 443.576 4.768 30 40 IJEB biogenic,in-vitro O=C1N/C(=N\c2ccccc2Cl)S/C1=C/c1ccc(I)cc1 12375319 OHPLPIFYGHYHIZ-NTEUORMPSA-N 440.693 4.836 30 40 IJEB CC(C)(C)c1csc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N/Nc3ccccc3)C2=O)n1 12401152 AZLVXEGOHGIYKZ-PLRJNAJWSA-N 448.508 4.568 30 40 IJEB O=C1C(=O)N(c2ccccc2)[C@@H](c2ccc(Cl)cc2)/C1=C(\O)c1ccc([N+](=O)[O-])cc1 104091996 ABQSDRXJEHYBAK-NHFXJNLRSA-N 434.835 4.875 30 40 IJEB C=CCN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C 225086936 WKWFLMHYDROVNX-UHFFFAOYSA-N 434.823 4.957 30 40 IJEB CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Br)ccc3OCC#N)S2)cc1 408783625 PIEPFRDDESBQLL-SQWSFHKJSA-N 444.354 4.513 30 40 IJEB C#CCOc1c(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc1OCC 409098960 MZAHLKSRWDZSGK-YSURURNPSA-N 442.235 4.720 30 40 IJEB COC(=O)c1cccc(-n2c(C)cc(/C=C3/S/C(=N\C(C)C)N(C(C)C)C3=O)c2C)c1 409213839 UAGIYCNFDHFCRJ-XHFTXJRRSA-N 439.581 4.970 30 40 IJEB COCCCN1C(=O)/C(=C/c2cn(CC#N)c3ccccc23)SC1=Nc1ccccc1 409381167 RVMLMOZAWNALIG-DMEHKQLVSA-N 430.533 4.805 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(Br)c2)cc1 934483 HZFCUCKSSCESRH-FQEVSTJZSA-N 449.304 4.935 30 40 IJEB C=CCOc1cccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)c1 2377927 JSOLOYWJBYKFKB-HXUWFJFHSA-N 445.500 4.576 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3cccc(C(=O)O)c3)[C@@H]2c2ccccc2F)cc1 9086069 DVJKDWLCVKAOIF-OAQYLSRUSA-N 431.419 4.615 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(OC)cc2)cc1 9508018 DMLYNVUCZZEVEG-JOCHJYFZSA-N 448.475 4.563 30 40 IJEB CCOc1ccccc1-c1nnc(SCc2ccc(-c3ccccc3C#N)cc2)n1N 12856097 WWVOOOLNJYZBEV-UHFFFAOYSA-N 427.533 4.889 30 40 IJEB Cc1n[nH]c(=S)n(/N=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)c1=O 96562441 RBKQBCSRBYCRBU-NUGSKGIGSA-N 444.347 4.801 30 40 IJEB CCOC(=O)c1ccc(/N=C2/S/C(=C/c3cc4c(cc3C)OCO4)C(=O)N2CC)cc1 101519904 JJLYNWVIJDTCDV-KDUMPSMXSA-N 438.505 4.524 30 40 IJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@@H]2c2ccc(F)cc2)sc1C 102860580 STGDWCHDFZZSSI-GHNGSUTGSA-N 426.444 4.664 30 40 IJEB O=C(Cn1cc(/C=N/c2ccc(Nc3ccccc3)cc2)c2ccccc21)N1CCOCC1 197504232 TVIXEOYORWNQDQ-MTDXEUNCSA-N 438.531 4.994 30 40 IJEB C=CCOc1ccc(/C=C2\S[C](Nc3ccccc3F)NC2=O)cc1Br 408805827 LTCMDIZIUAOMEN-UHFFFAOYSA-N 434.310 4.916 30 40 IJEB O=C1ON=C(c2ccccc2)/C1=C/c1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1 409090916 NQMKZQXJOLPIFJ-MOSHPQCFSA-N 433.847 4.962 30 40 IJEB CCOc1cc(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O 409097610 MTTBNBPGUJYJOO-ODCIPOBUSA-N 448.195 4.926 30 40 IJEB C=CCOc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)cc1 409229839 AGUYIBOZSKIEPF-LDADJPATSA-N 428.897 4.580 30 40 IJEB COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)o1 6907011 WVPAJLPPMCWYAY-YBFXNURJSA-N 439.424 4.894 30 40 IJEB C=CCc1cc(/C=C2\S/C(=N\c3ccccc3)N(CCCOC)C2=O)cc(OC)c1O 8722248 SOROETFWHRVLEX-MZHDSZJTSA-N 438.549 4.770 30 40 IJEB CC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2cccc3ccccc23)C1=O 9112988 PZJZEXXTFVTISP-VTCXCXIKSA-N 432.505 4.992 30 40 IJEB CCC(=O)C1=C(c2ccc(OC)cc2)N(C(=O)CC)n2c(nnc2-c2ccc(C)cc2)S1 16689669 UOWMJHYNIRICGE-UHFFFAOYSA-N 448.548 4.590 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nnc1-c1ccccc1F 33624767 ROKSLVCXRHRDFO-UHFFFAOYSA-N 432.908 4.663 30 40 IJEB N#Cc1ccccc1COc1ccccc1/C=C1/C(=O)N(c2ccc(F)cc2)C(=O)N=C1O 59135647 SIWPQNWLRGAGAV-FYJGNVAPSA-N 441.418 4.783 30 40 IJEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1/C=N/c1ccc(-c2ccccc2)cc1 408742201 QCDMOAYZPIQICR-LEEXQRRLSA-N 433.920 4.773 30 40 IJEB C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCc3ccccc3)c(OCC)c2)C1=O 408916301 BKHRCPVPTIKNIS-CPNJWEJPSA-N 427.909 4.987 30 40 IJEB COc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])cc(Cl)c1OCc1ccccc1C#N 409092827 ZKNXLMZDJLMPHW-BRJLIKDPSA-N 437.843 4.548 30 40 IJEB CCOc1cc(/C=N/c2ccc(OC)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 409200917 KJOGNMXLUNXBBC-LFVJCYFKSA-N 425.506 4.921 30 40 IJEB CCOc1cc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)ccc1O 409313519 CFPNITJANPLTGZ-CYBMUJFWSA-N 444.329 4.659 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccccc2Cl)c(Cl)c1 409407303 SZWIXITVDMUCKT-LATRNWQMSA-N 441.314 4.713 30 40 IJEB C=CCn1c(Cc2c(C)[nH]c3ccccc23)nnc1SCC(=O)Nc1ccc(OC)cc1 816376 JYXJDEMSXDPRRQ-UHFFFAOYSA-N 447.564 4.584 30 40 IJEB COc1ccc(NC(=O)CSc2nc3c(c(-c4ccccc4)c2C#N)CCC3)cc1OC 6162722 ZPQJNIYAURFMSZ-UHFFFAOYSA-N 445.544 4.857 30 40 IJEB CCC[C@H](C)N1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccccc1OC 7157154 LBEBIAIBSJHNIA-QVAVMFBNSA-N 425.554 4.844 30 40 IJEB COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(c3ccc(OC)cc3)C4)C2=O)cc1 9304985 LELLCJBEQBXMBZ-FMCGGJTJSA-N 429.472 4.985 30 40 IJEB CCCOc1ccc(/C=C/C(=O)O[C@@H](C)C(=O)N(C)C2(C#N)CCCCC2)cc1OCC 12856270 ARQVIILQGSBDHY-BPOBUFBUSA-N 442.556 4.504 30 40 IJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccco1)NCc1ccc(F)cc1 20503250 PVHGDHQQMYMEDG-SANMLTNESA-N 445.494 4.715 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(C)c(C)cc2Br)nnc1-c1ccco1 34865664 OEJVVOQEFIGRNR-UHFFFAOYSA-N 447.358 4.834 30 40 IJEB CCc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2CCCOC(C)C)cc1 408702974 XGGIONOMKKKQGW-QHCPKHFHSA-N 437.536 4.651 30 40 IJEB Cc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(=O)[C@H](CC(=O)Nc1cccc(Cl)c1C)C2 1740818266 RNHRJZQSAOXIPE-IRXDYDNUSA-N 436.939 4.822 30 40 IJEB Cc1cc(-n2c(C)cc(/C=N/Nc3ccc([N+](=O)[O-])cn3)c2C)ccc1Br 8744485 IJVRSNSDGYGFLO-LSHDLFTRSA-N 428.290 4.914 30 40 IJEB Cn1cc(/C=C2/Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)c2ccccc21 9423278 NKHDKWNKXMSYJM-DHRITJCHSA-N 439.467 4.917 30 40 IJEB COc1cc(OC)c(N2COc3ccc4c(c3C2)O/C(=C\c2ccco2)C4=O)cc1Cl 13688701 COLJLTLTHMBGGH-WNFQYIGGSA-N 439.851 4.923 30 40 IJEB N#Cc1ccc(CSc2nnc(NC(=O)c3ccc(Br)s3)s2)cc1 21345292 YYFAAOVBANRWNE-UHFFFAOYSA-N 437.369 4.778 30 40 IJEB O=[N+]([O-])c1cc(/C=N/N=C2\N=C(c3ccc(Br)cc3)CS2)ccc1Cl 96100787 FMCDUEGYAHLYBP-FJXUWLSWSA-N 437.706 4.937 30 40 IJEB CCCCCCCCOC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O 98050460 BPUZJMFUQNRCTP-HDLCADABSA-N 445.559 4.782 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccccc3)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1OC 104116689 RRZTXLCOJOZSNB-HOGKFDNTSA-N 449.890 4.984 30 40 IJEB C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)c1 224148151 IVNIABIMUNHXHK-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB CCOCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2C)SC1=Nc1ccccc1 408548676 KYTHYFAALMTDDL-IRZHRRCCSA-N 426.538 4.653 30 40 IJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(OC)c(Cl)c1 408793498 FOPUZVXKJFACSX-KRWDZBQOSA-N 430.287 4.743 30 40 IJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(CC)s2)C1=O 409053316 OISSIHSPNQFCST-WJDWOHSUSA-N 447.965 4.825 30 40 IJEB COc1ccc([C@@H]2CC(=O)Oc3ccc4c(c32)O/C(=C/c2ccccc2OC)C4=O)cc1 1081801613 AHCBRKZRFLJYLK-MEGCXXLRSA-N 428.440 4.761 30 40 IJEB CCC(=O)Oc1ccc(/N=C2\NC(=O)/C(=C/c3cc(Cl)c(OC)c(OC)c3)S2)cc1 2773614 WBCFRPXGZRVMMB-BOPFTXTBSA-N 446.912 4.564 30 40 IJEB C=CCn1c(SCC(=O)N2[C@H](C)CCC[C@H]2C)nc2scc(-c3ccco3)c2c1=O 3370530 LLUQILNJWAXYQG-HUUCEWRRSA-N 443.594 4.786 30 40 IJEB N#Cc1c(NC(=O)CSc2nnc(NCc3ccccc3)s2)sc2c1CCCC2 3533870 GRAXTTVIXJYNDN-UHFFFAOYSA-N 441.607 4.693 30 40 IJEB N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1N1CCN(c2ccccc2)CC1 4302384 UOWRUJGTUKGNKX-UHFFFAOYSA-N 429.307 4.759 30 40 IJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@@H](c3ccccc3)C(=O)N2c2ccccc2)cc1 8834243 DTDBNDHVRRVYPP-ZGBROZEESA-N 436.558 4.815 30 40 IJEB C=CCn1c(SCC(=O)N[C@H](C)c2ccccc2)nnc1-c1cc2cccc(OC)c2o1 9306116 FPNGFMNKPJHQKS-MRXNPFEDSA-N 448.548 4.855 30 40 IJEB O=S(=O)(c1ccc(Cl)c(/N=C/c2ccc(-c3ccccc3)cc2)c1)N1CCOCC1 9716334 JXVFJQWFFLHLNA-KOEQRZSOSA-N 440.952 4.779 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc([N+](=O)[O-])ccc2Cl)nnc1-c1ccccc1C 14081908 KHQAEOSFNIWZTM-UHFFFAOYSA-N 443.916 4.732 30 40 IJEB O=C1/C(=C\c2ccc(N3CCOCC3)cc2)S/C(=N/c2ccccc2)N1Cc1ccco1 18246975 MFOLYMFHYVBCPJ-AOUVVKEYSA-N 445.544 4.920 30 40 IJEB C=C1CC[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN1CCOCC1 25073619 NEHOOTOVVLNUDJ-BKRIMNEDSA-N 429.601 4.996 30 40 IJEB C=CCn1c(COc2cc(C)ccc2C)nnc1SCC(=O)c1cccc([N+](=O)[O-])c1 34687921 JAEXRMSUIISDAD-UHFFFAOYSA-N 438.509 4.543 30 40 IJEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CNCC(=O)OCC 59415055 TXNXNEYQTWNEIP-UQNNCVIOSA-N 445.600 4.817 30 40 IJEB biogenic C/C(=N\OC1=C/C(=N/S(=O)(=O)c2ccc(C)cc2)c2ccccc2C1=O)c1ccccc1 102930645 PBYHZTBIBPTECE-QAIMMZNISA-N 444.512 4.694 30 40 IJEB C[C@H]1CCCCN1c1nc(=Nc2ccccc2F)nc(N/N=C/c2ccccc2Cl)[nH]1 408974522 AYPDCPZSAXMHIG-CAUYNWHBSA-N 439.926 4.654 30 40 IJEB C=CCc1cc(/C=C2/SC(=O)N(CC(=O)OCCCC)C2=O)cc(OCC)c1OCC 409216083 HVZUFRBFBKKVLV-XMHGGMMESA-N 447.553 4.592 30 40 IJEB C=CCOc1cccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)c(Cl)c3)C2=O)c1 409349123 VAIVMVXKNVSVQM-YBFXNURJSA-N 442.924 4.888 30 40 IJEB COc1ccc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 1531383179 CHYUSIZBRGCNOQ-ZVHZXABRSA-N 434.293 4.717 30 40 IJEB C=CCn1c(SCC(=O)N2C[C@@H](C)C[C@H](C)C2)nc2scc(-c3ccco3)c2c1=O 3449851 QROFGMJWLAKMMJ-GJZGRUSLSA-N 443.594 4.501 30 40 IJEB Cc1ccc(NC(=O)c2c(N)n(/N=C/c3ccc(F)cc3)c3nc4ccccc4nc23)cc1 8818447 BNUZRTVHUPGOQZ-CCVNUDIWSA-N 438.466 4.749 30 40 IJEB CCCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2c2cc(C)on2)cc1 8893910 ASPJFMVRNZXCHT-JOCHJYFZSA-N 448.475 4.563 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2nnc(-c3cccs3)o2)n(Cc2ccccc2)c1C 9575964 QAVNLHRLQSCAHN-UHFFFAOYSA-N 449.561 4.867 30 40 IJEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/OCC(=O)Nc1cccc(C(F)(F)F)c1 13134557 HZELIFHGGBNYPC-OPEKNORGSA-N 436.821 4.842 30 40 IJEB Cc1ccc(C(=O)/N=C(\NC(=O)c2ccc(C)cc2)Nc2nc3ccccc3s2)cc1 13646853 UPAFJTMTVAZUSK-UHFFFAOYSA-N 428.517 4.951 30 40 IJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccc(OC(F)(F)F)cc1)c1c(O)n[nH]c1N2 18200274 SIZCUYYRPHKPGZ-ZBEGNZNMSA-N 431.370 4.565 30 40 IJEB C=CCOc1ccc(C(=O)NCCSCc2ccc(Br)s2)cc1OC 18201501 CTMGXOUEADMKNZ-UHFFFAOYSA-N 442.400 4.747 30 40 IJEB COCCN1C(=O)/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)S/C1=N\c1ccccc1 100330544 ASWXZMVWKCEQJX-LPCFMYKTSA-N 448.500 4.895 30 40 IJEB CCCN1C(=O)/C(=C/c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)NC1=S 409079317 KWFDDGFOGILJNR-ZDLGFXPLSA-N 446.359 4.912 30 40 IJEB FC(F)(F)c1ccc(N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)nc1 9404942 JCRLJDAWXLHDDK-UWVGYMMXSA-N 428.458 4.962 30 40 IJEB COc1ccc(N/N=C2\C(=O)N(c3nc(-c4ccc(Cl)cc4)cs3)N=C2C)cc1 9659750 VLXXAQZGDRTAOR-MOHJPFBDSA-N 425.901 4.663 30 40 IJEB Cc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1S(=O)(=O)Nc1cccc(Cl)c1 9713848 YNFPSSBAVIJKLY-FSJBWODESA-N 428.897 4.929 30 40 IJEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(Cl)cc3)S2)cc1 13424216 XHBYLXPQWNYACI-YQMDHOPXSA-N 431.945 4.719 30 40 IJEB Cc1c(C#N)c(NC(=O)CN(Cc2ccco2)Cc2ccco2)n(Cc2ccccc2)c1C 15036775 GINQZUJLCHLXSO-UHFFFAOYSA-N 442.519 4.852 30 40 IJEB COc1cc(/C(C)=N/Cc2ccccc2)c([C@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC 101461979 RZWGKAQFJMAOPC-ZAVGGQCXSA-N 442.515 4.760 30 40 IJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1c(Cc3ccc(Cl)cc3)[nH]c3ccccc13)[C@H]1C=C[C@H]2CC1 408723458 VGTSZFTUOBXGEX-XCACRXBUSA-N 443.934 4.943 30 40 IJEB N#Cc1ccc(OCc2nnc(SCC(=O)c3ccccc3)n2-c2ccccc2)cc1 887880 UVASRTKYTLEFCW-UHFFFAOYSA-N 426.501 4.693 30 40 IJEB COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)N(C)C2=O)cc(Br)c1O 1012618 NLQQNQDQZOBFMZ-PMDYYOJLSA-N 433.327 4.706 30 40 IJEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(C)cc3)[C@H]2c2ccc(C)cc2)s1 9487503 CXPSJBKPFWYAFY-QGZVFWFLSA-N 437.546 4.660 30 40 IJEB COc1ccc2cc(COC(=O)/C=C/c3ccc(OCC#N)c(OC)c3)c(Cl)nc2c1 11122309 HWROWWAECUBFJD-XBXARRHUSA-N 438.867 4.564 30 40 IJEB CCOC(=O)[C@@H](Oc1ccc2c(c1)O/C(=C\c1cccc(OC)c1)C2=O)c1ccccc1 11869172 FQECQSFSLPSTOO-GJFKPFFXSA-N 430.456 4.995 30 40 IJEB biogenic FC(F)(F)/C(=N/C1(C(Cl)(Cl)Cl)Oc2ccccc2O1)Nc1ccccn1 12524240 BKCACWOPVQOTCS-UHFFFAOYSA-N 426.609 4.950 30 40 IJEB O=[N+]([O-])c1cc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1F 16130106 BWXCCOXENPWLTQ-UHFFFAOYSA-N 432.273 4.572 30 40 IJEB COc1ccc(-c2ccc(/C=C3\SC(=N)[C@@H](c4nccs4)C3=O)o2)c([N+](=O)[O-])c1 35198157 QJUMEECTZNDRCX-COTUQWOHSA-N 427.463 4.738 30 40 IJEB COc1ccc(CN2C(=O)C[C@@H](C(=O)Nc3ccccc3)S/C2=N/c2ccccc2)cc1 100359100 CVMVRSWYYAUVNB-GOTSBPSXSA-N 445.544 4.856 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 102710936 IJSFPSFXZNEQFS-GHNGSUTGSA-N 429.259 4.916 30 40 IJEB Cc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccc(F)cc2)cc1 102931227 MDJWOBLRNRCBCW-MRJHHRETSA-N 432.407 4.669 30 40 IJEB CN(C)c1ccc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)o1 409285020 SMIVNTQGNRTIBZ-UHFFFAOYSA-N 426.398 4.624 30 40 IJEB CCCOc1cccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 9008996 HYPOQTDCIIPKLP-OAQYLSRUSA-N 434.517 4.710 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N(CCC3=CCCCC3)C(C)=C2C(=O)OC)cc1OC 9845998 WLUQZBOBIBPIRB-PGMHBOJBSA-N 437.536 4.823 30 40 IJEB COc1cc(Br)cc(/C=N/Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1O 58900595 UIDBECMUEAJRJN-IFRROFPPSA-N 434.168 4.536 30 40 IJEB COc1cc(/C=C/C(=O)c2ccc(F)cc2Br)cc(Br)c1O 95966850 UREKAHILFWCXOD-GORDUTHDSA-N 430.067 4.961 30 40 IJEB CCN1C(=O)/C(=C/c2cc(Br)ccc2O)S/C1=N/c1ccc(OC)cc1 97466961 COHDXUKTNDSKID-BBNBJWFKSA-N 433.327 4.787 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 102863290 RYHHPLZCCNJREB-MRJHHRETSA-N 432.407 4.669 30 40 IJEB C=CCn1c(-c2ccc(OC)cc2)c(C)s/c1=N/c1c(-c2ccccc2)n(C)n(C)c1=O 103613325 AEUCPBZGRZIEQD-OCEACIFDSA-N 446.576 4.656 30 40 IJEB O=C1[C@H]2[C@H](C(=O)N1/N=C/c1ccc(OCc3cccc4ccccc34)cc1)[C@H]1C=C[C@H]2C12CC2 408723551 ZNDCUPHDOWVOGI-PKHLAHPESA-N 448.522 4.950 30 40 IJEB C=CCn1c(Cc2cccs2)nnc1SCC(=O)Nc1ccc(Br)cc1 2232769 QVQXTCKQASVKMU-UHFFFAOYSA-N 449.399 4.610 30 40 IJEB Cc1cc(N/C(=N\S(=O)(=O)c2ccc(Br)cc2)c2ccccc2)ccc1O 6023530 GJGOIAHFMZFLED-UHFFFAOYSA-N 445.338 4.711 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(F)cc2)nnc1-c1ccccc1Br 6073564 JODODQUGDXUQIA-UHFFFAOYSA-N 447.333 4.764 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 9462852 RCDCFHCBNJQQJH-QHCPKHFHSA-N 428.488 4.962 30 40 IJEB CCOc1cc(OCC)c(OCC)cc1/C=N\NC(=S)NC12CC3CC(CC(C3)C1)C2 33598808 ACCIDVBDZDEIHF-MYYYXRDXSA-N 445.629 4.650 30 40 IJEB COc1cccc(NC(=S)N2CCCN(c3nc4c(C)c(C)ccc4cc3C#N)CC2)c1 35291408 WIGBMPXMESJGIK-UHFFFAOYSA-N 445.592 4.641 30 40 IJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1 101287365 KEULLOFBYQLEAI-AYWGPLOBSA-N 426.472 4.581 30 40 IJEB O=C(OCCCF)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F 169795698 OWXZUHPMNUOBAP-UHFFFAOYSA-N 436.164 4.941 30 40 IJEB C=CCn1c(Cc2cccc3ccccc23)nnc1S[C@H](C)C(=O)Nc1nccs1 408561168 YHFQLLSZEUAVMA-OAHLLOKOSA-N 435.578 4.784 30 40 IJEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3ccccc3Cl)c2)SC1=S 408578148 WDNIEJDVKXTAON-PDGQHHTCSA-N 444.965 4.745 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C/c2cc(Cc3ccccc3Cl)ccc2O)c([N+](=O)[O-])c1 408976365 QVGPFTNZISWGMQ-WSDLNYQXSA-N 426.816 4.899 30 40 IJEB C=C(CNC(=O)C12CCC(C(=O)NCC(=C)c3ccccc3)(CC1)CC2)c1ccccc1 673342703 VQIIYYHCGNPEAG-UHFFFAOYSA-N 428.576 4.986 30 40 IJEB N#Cc1ccccc1NC(=O)C[C@@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O 1286725 WNQLUBQQVCJXGY-LRJXLTTPSA-N 426.501 4.723 30 40 IJEB COc1ccc([C@H]2C=C(c3ccc(Cl)cc3)N=C3NC(/N=C(\O)c4ccco4)=NN32)cc1 2256411 JHTUXROTLUAUMK-LJQANCHMSA-N 447.882 4.574 30 40 IJEB O=C(OCC#CCSc1nnc(-c2ccc([N+](=O)[O-])cc2)o1)c1cccc2ccccc12 2376053 NVYYWNGQAVWIMU-UHFFFAOYSA-N 445.456 4.751 30 40 IJEB CCCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)c1 4019614 GVVWXGFDOJXSBX-QFIPXVFZSA-N 435.451 4.986 30 40 IJEB C=CCN(C(=O)CSc1nnc(-c2cccnc2)o1)c1nc(-c2ccccc2)cs1 9496098 KYZPUMAVEKLSST-UHFFFAOYSA-N 435.534 4.566 30 40 IJEB COc1ccc(/C=N/Nc2cc(C)nc(-c3ccc(Br)cc3)n2)cc1OC 13563080 YHKASFWVYMMQPM-WSDLNYQXSA-N 427.302 4.678 30 40 IJEB C#CCOc1ccc([C@H]2S[C@@H](C)C(=O)Nc3c2c(C)nn3-c2cccc(C)c2)cc1OC 13995342 RJGDGDDDFRFOAS-GAJHUEQPSA-N 447.560 4.673 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)C)cc1 102862698 YFHXNANXYMVFAD-MRJHHRETSA-N 427.928 4.922 30 40 IJEB CCOC(=O)c1c(C)oc2c1/C(=C\NC1CC(C)(C)NC(C)(C)C1)C(=O)c1ccccc1-2 102960338 RVTIPIKUKLOASH-XMHGGMMESA-N 436.552 4.868 30 40 IJEB C=CCn1c(Cc2cccc3ccccc23)nnc1SCC(=O)N(C)c1ccccc1 408560341 GUURYCGRZKMOKD-UHFFFAOYSA-N 428.561 4.963 30 40 IJEB O=C(O)COc1ccc2ccccc2c1/C=N/n1c(-c2ccccc2)nc2ccccc2c1=O 1531384606 IXQGBSLXCJEZBJ-LQKURTRISA-N 449.466 4.562 30 40 IJEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3ccc(Br)cc3)c2C#N)C1 827133 CWCQMQMWKKMDHX-SNVBAGLBSA-N 434.384 4.634 30 40 IJEB CC[C@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc12 2383950 CHPNLBXGOFPKMK-SSVJFZKPSA-N 442.567 4.875 30 40 IJEB CC1(C)Cc2c(C#N)c(OCC(=O)Nc3cccc(Cl)c3)nc(-c3ccco3)c2CO1 12321247 RBBXTEYNIYHTIQ-UHFFFAOYSA-N 437.883 4.735 30 40 IJEB N#CCCN(Cc1ccco1)C(=O)CSc1nc2ccccc2c2nc3ccccc3n12 28070955 DYYHHCBQPNYVNX-UHFFFAOYSA-N 441.516 4.663 30 40 IJEB Cc1cccc(-n2c(SCC(=O)Nc3cccc(C#N)c3)nc3ccsc3c2=O)c1C 67217289 CHARKEAQSXKAMN-UHFFFAOYSA-N 446.557 4.667 30 40 IJEB COc1cccc([C@H]2/C(=C(\O)c3ccco3)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)c1 102863067 PXMCXTWXNGPDTL-NHFXJNLRSA-N 446.484 4.833 30 40 IJEB COc1ccc(OC)c(/C=C2\SC(=Nc3cc(C)c(Br)c(C)c3)NC2=O)c1 408755556 QTBYZWMYZOZDOZ-YVLHZVERSA-N 447.354 4.975 30 40 IJEB CCOC(=O)C1=C(NC(=O)c2ccccc2C)S/C(=C\c2ccc(C(C)C)cc2)C1=O 409052677 JDQVCKKTFHRWPY-ZHZULCJRSA-N 435.545 4.980 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1 1436426 SQYMXGAJBVRCGG-HSZRJFAPSA-N 429.472 4.795 30 40 IJEB COC(=O)/C(=N\Nc1ccccc1C)Sc1nnc(-c2ccccc2)n1-c1ccccc1 2207336 MMZACXVISZTUBR-HPNDGRJYSA-N 443.532 4.933 30 40 IJEB N#Cc1nc(-c2cccs2)oc1N1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 9410056 FYVABQKHWRRKTR-UHFFFAOYSA-N 433.320 4.544 30 40 IJEB COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2onc(C)c2[C@@H]3c2ccc(O)c(OC)c2)cc1 9419760 QVLVYBLIKLIERR-MWTRTKDXSA-N 432.476 4.664 30 40 IJEB C=CCN(Cc1nc(-c2ccc(OC)c(OC)c2)no1)C(=O)Nc1cccc(Cl)c1 12654366 UZGIGRRPRPVNSM-UHFFFAOYSA-N 428.876 4.627 30 40 IJEB CCOC(=O)c1sc(NC(=O)CSc2nc3ccccc3cc2CC)c(C#N)c1C 13503553 ZWNYWZKBRIACSD-UHFFFAOYSA-N 439.562 4.946 30 40 IJEB N#Cc1c(N)nc(SCC(=O)Nc2ccc(F)cc2)c(C#N)c1-c1ccc(Cl)cc1 18106747 FZGKEGGWZVKVKP-UHFFFAOYSA-N 437.887 4.597 30 40 IJEB C[C@H]1CCCCN1Cc1c(O)ccc2c1O/C(=C\c1cc(Cl)cc3c1OCOC3)C2=O 20649444 MFTMMLJPJKJNHH-LKEIMFIWSA-N 441.911 4.903 30 40 IJEB C=CCn1c(SCCCCCCCC)nc(O)c([C@H]2NCCc3ccccc32)c1=O 97952301 XZCYJZBAUAKYTK-NRFANRHFSA-N 427.614 4.823 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccco3)[C@H]2c2cccc(Oc3ccccc3)c2)no1 102890234 YBOSSFRNVPZSBD-HOGKFDNTSA-N 442.427 4.995 30 40 IJEB C=CCN(c1ccc(C(=O)Nc2c(F)cccc2F)cc1)S(=O)(=O)c1ccccc1 224375116 BJBVJKHRLCMQRP-UHFFFAOYSA-N 428.460 4.598 30 40 IJEB COC(=O)c1ccc(-n2c(C)cc(/C=C3/SC(=Nc4ccc(F)cc4)NC3=O)c2C)cc1 408959965 BDUGSFORYDAJIF-FYJGNVAPSA-N 449.507 4.911 30 40 IJEB CCOc1cc(/C=C2\C(=O)ON=C2c2ccccc2)ccc1OCc1ccc(C(=O)O)cc1 409081343 POFAOFGHULRORB-STZFKDTASA-N 443.455 4.707 30 40 IJEB C=CCOc1c(Br)cc(/C=C2\C(=O)ON=C2c2ccccc2)cc1OCC 409085266 ZAKLUFGIDWITPG-WJDWOHSUSA-N 428.282 4.757 30 40 IJEB COc1cc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2Cc2ccco2)ccc1O 702992 UXHKDWWZLOERGX-JOCHJYFZSA-N 445.427 4.519 30 40 IJEB C=CCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4 1767463 YGQOUVQVKVSGBK-UHFFFAOYSA-N 438.578 4.533 30 40 IJEB CCN(CC)c1ccc(NC2=C(n3nnc4ccccc43)C(=O)c3ccccc3C2=O)cc1 9273095 DTKNTHVILHOGAN-UHFFFAOYSA-N 437.503 4.637 30 40 IJEB Cc1cc(SCC(=O)Nc2ccccc2OC(F)F)n2c(nc3ccccc32)c1C#N 9284607 UBMDCOZRVQQFTK-UHFFFAOYSA-N 438.459 5.000 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1ccccc1OC 9549236 IXWYVSBJZNPYGT-DLBZAZTESA-N 434.565 4.598 30 40 IJEB CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C(C)(C)C)C2 14245100 YWNMQEOKNBVFKW-WGDIFIGCSA-N 435.568 4.597 30 40 IJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cccc(Cl)c1)n1nc(C(F)(F)F)nc1N2 17099206 VLEIFQAVCMRHKY-APPDUMDISA-N 434.805 4.959 30 40 IJEB Cc1cc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CC(C)(C)C3)[C@H]2c2ccco2)no1 21722647 UHYIRXXIGCTWEU-XMMPIXPASA-N 446.507 4.831 30 40 IJEB C=CCn1c(COc2ccccc2F)nnc1S[C@@H](C)c1nc(-c2ccco2)no1 29738815 NVNFAJYSFUEFNX-ZDUSSCGKSA-N 427.461 4.679 30 40 IJEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2cccc3ccccc23)c(OC)c1 59535752 KLFGBCPTZNTLBK-DHRITJCHSA-N 427.957 4.899 30 40 IJEB COC(=O)c1ccc(C)c(-c2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o2)c1 409037191 XWRJEBMKKXMACE-JAHAZDFLSA-N 426.288 4.756 30 40 IJEB Cc1nn(-c2ccccc2)c(Cl)c1/C=N/n1c(C)nc2sc3c(c2c1=O)CCCC3 3150598 KUUPYYLBDIMZEC-WYMPLXKRSA-N 437.956 4.675 30 40 IJEB CN(C)c1ccc(C(=NNc2cnnc(Cl)c2Cl)c2ccc(N(C)C)cc2)cc1 4821622 VCCADDKRBQEMMJ-UHFFFAOYSA-N 429.355 4.780 30 40 IJEB CCCC[C@@H]1S/C(=N\N=C\c2ccc(N(C)C)cc2)N(Cc2ccc(OC)cc2)C1=O 9019696 IQQDQMXZUILAGU-WHEZCBNMSA-N 438.597 4.786 30 40 IJEB COc1ccc(/C=N/N=C2/S[C@H](Cc3ccc(F)cc3)C(=O)N2Cc2ccccc2)cc1 9216953 RVQQFBBLHMORSP-HWRYFGFYSA-N 447.535 4.911 30 40 IJEB O=C1C=Cc2ccccc2/C1=N/Nc1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1 13512498 AULACELNXWKQIV-PUNVMFJJSA-N 432.461 4.761 30 40 IJEB COc1ccccc1-c1c(C#N)c(N)nc(SCC(=O)c2ccc(Cl)cc2)c1C#N 20057896 YDUAOZHVMNZSKI-UHFFFAOYSA-N 434.908 4.711 30 40 IJEB O=C(COc1ccc(/C=N\c2ccc(Br)cc2)cc1)NCCc1ccccc1 100055574 PBNQEIGROQJDNO-QQXSKIMKSA-N 437.337 4.937 30 40 IJEB 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(-c2ccc(Cl)cc2Cl)o1 100231513 KAVJCDIIBKZEAM-QRLRQGIOSA-N 427.287 4.640 30 40 IJEB C=CCc1cc(/C=C2/SC(=S)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OC 409345828 MJBFXSAARFZSCV-CPNJWEJPSA-N 427.547 4.847 30 40 IJEB Cc1cc(Cl)ccc1OCC(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N 871393 QQNBRIBSWWNHGF-UHFFFAOYSA-N 431.945 4.534 30 40 IJEB CCCc1nc2ccccc2c(=O)n1/N=C/c1c(O)ccc2cc(Br)ccc12 2316853 NTPWASRDBUMPSE-ZMOGYAJESA-N 436.309 4.853 30 40 IJEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 9436375 ZYLPLWWVPSYZQK-LJJIPZOBSA-N 426.428 4.777 30 40 IJEB CC(C)CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 9608770 AMGKJGPRURVTHB-KRWDZBQOSA-N 427.545 4.858 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(C)cc3)C(C)=C2C(=O)OCC)cc1OC 12413423 KPGZVVWOJGLAQC-QNGOZBTKSA-N 433.504 4.836 30 40 IJEB CCc1cc2cc3c(cc2nc1SCC(=O)Nc1sc(C)c(C)c1C#N)OCCO3 13503641 SBGRPOVKZXPUJW-UHFFFAOYSA-N 439.562 4.849 30 40 IJEB O=C(Oc1ccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1)c1ccc(Cl)cc1 19648516 JNFWRDLBTIWGFA-YDZHTSKRSA-N 449.315 4.525 30 40 IJEB C=CCN1C(=O)COc2ccc(NC(=O)c3oc4ccc(Br)cc4c3C)cc21 32593376 ZTCZZNRDISHVGF-UHFFFAOYSA-N 441.281 4.667 30 40 IJEB COc1ccc(C(=O)C2=CN(c3cc(C)cc(C)c3)c3ccccc3S2(=O)=O)cc1OC 32984473 QNZVWXOOVPGGII-UHFFFAOYSA-N 449.528 4.970 30 40 IJEB COc1ccc(-c2cc(N3CCC(C(=O)Nc4cc(Cl)ccc4C#N)CC3)ncn2)cc1 77191862 PHULWCYZWPXGIH-UHFFFAOYSA-N 447.926 4.532 30 40 IJEB CCOC(=O)COc1c(/C=N\c2ccc(Cl)cc2)cc(Br)cc1OC 100219052 JTNLSOXQLYZOTO-FBHDLOMBSA-N 426.694 4.804 30 40 IJEB O=C1C(=O)N(c2cccc(Cl)c2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1 102800778 IVVFFMMBWBXTPC-YDJIHCHBSA-N 434.835 4.875 30 40 IJEB N#Cc1cc(N)c(N2CCN(Cc3ccccc3)CC2)n1Cc1ccc(Cl)cc1Cl 225872176 RLNNJBORZANCKO-UHFFFAOYSA-N 440.378 4.619 30 40 IJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)c(O)c([N+](=O)[O-])c3)S2)cc1 408754896 LSYVXTIMZWVIOC-DHDCSXOGSA-N 448.298 4.517 30 40 IJEB CC(=O)Oc1ccc(Br)cc1/C=C1\SC(=Nc2ccc(C)cc2)NC1=O 408756301 YREKGUYXJAKHBK-YVLHZVERSA-N 431.311 4.574 30 40 IJEB CCOC(=O)c1cccc(-n2c(C)cc(/C=N/c3ccc(N4CCOCC4)cc3)c2C)c1 408930967 FLQMXKWFMIXYRA-OVVQPSECSA-N 431.536 4.858 30 40 IJEB CCN1C(=O)/C(=C\c2ccc(O)c(Br)c2)S/C1=N/c1ccc(OC)cc1 409244941 KWLAEKDYRFWTHU-WZOFUNJYSA-N 433.327 4.787 30 40 IJEB O=C(NC[C@H]1CCCN(C(=O)Nc2cccc(C#Cc3ccccc3)c2)C1)c1ccccc1 1657685109 LWSJCIKJMPPOSV-XMMPIXPASA-N 437.543 4.760 30 40 IJEB C=CCn1c(C)cc(C(=O)COC(=O)c2c(C)nn(Cc3ccccc3Cl)c2C)c1C 3289237 YWMWDIIVRGGZPE-UHFFFAOYSA-N 439.943 4.846 30 40 IJEB CCn1c2ccccc2c2cc(/C=N/c3ccc(S(=O)(=O)N4CCOCC4)cc3)ccc21 9113697 WQGPPECZZVSDCU-NLRVBDNBSA-N 447.560 4.586 30 40 IJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 9497016 XGKPFYICUDRNAC-UHFFFAOYSA-N 428.945 4.736 30 40 IJEB COc1ccc2c(c1)c(C(=O)OCC(=O)N(CCC#N)c1ccc(F)cc1)c(C)n2C1CC1 9616855 PLKBICCZXCTDNW-UHFFFAOYSA-N 449.482 4.536 30 40 IJEB C[C@@H](Sc1nc(-c2cccs2)n[nH]1)C(=O)Nc1sc2c(c1C#N)CCCCC2 10217188 BZECWFGIXZXCNK-LLVKDONJSA-N 429.596 4.855 30 40 IJEB COc1ccc2[nH]c3c(=O)n(/N=C/[C@H]4CC=C(CCC=C(C)C)C[C@@H]4C)c(=O)[nH]c3c2c1 12659558 ZTMKRAFIEVYSGH-WIJDIZFFSA-N 434.540 4.733 30 40 IJEB O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2c1ccc(O)c2CN1CCCCCC1 13655616 HZWXXPCRXKXTSW-NHDPSOOVSA-N 441.911 4.904 30 40 IJEB C=CCn1c(SCc2ccc(Br)cc2)nnc(Nc2ccccc2)c1=O 28537273 SBNUUMJMWBVMOJ-UHFFFAOYSA-N 429.343 4.623 30 40 IJEB COc1c2c(cc3c1[C@@H](CC(=O)c1cccc(C#Cc4ccccc4)c1)N(C)CC3)OCO2 36636074 VGIVXYWLJJYBAP-HSZRJFAPSA-N 439.511 4.626 30 40 IJEB N#Cc1cnc2ccc(OC(F)F)cc2c1N1CCN(Cc2c(F)cccc2Cl)CC1 40149439 UZCGDVQJEPJVGQ-UHFFFAOYSA-N 446.860 4.823 30 40 IJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(F)cc2)cc1 102368810 PKSBZBUTDFOLCF-ZHHPLPSFSA-N 446.478 4.630 30 40 IJEB C=CCc1cc(CN2[C@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)cc(OCC)c1OCC 248338530 RQAXOGNVZCMPJB-UNMCSNQZSA-N 432.568 4.825 30 40 IJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@H]2c2ccccc2Cl)c1 408702380 ASNBFWRXFBAZIR-NRFANRHFSA-N 443.927 4.742 30 40 IJEB CN1C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)S/C1=N/c1ccc(N2CCOCC2)cc1 408929999 QQRCJQJJOWAMNT-YLAGSZNPSA-N 447.482 4.776 30 40 IJEB COc1cc(/C=N/c2nc3c(s2)Cc2c(Br)ccc(OC)c2-3)ccc1O 409040037 FIPRIJPNQOHYBT-ZVBGSRNCSA-N 431.311 4.950 30 40 IJEB C#CCOc1ccccc1C=Nn1c([C@@H](C)CC)nc2ccc(Br)cc2c1=O 409325040 WCJKEKONMSOIDX-HNNXBMFYSA-N 438.325 4.567 30 40 IJEB CC(=O)C1=C(c2ccc(Cl)cc2)N(C(C)=O)n2c(nnc2-c2ccc(Cl)cc2)S1 9712823 ORVUUCSSYKIPLD-UHFFFAOYSA-N 445.331 4.800 30 40 IJEB N#C[C@@H]1[C@@H](C(=O)c2ccc(F)cc2)N2C=Cc3ccccc3[C@@H]2[C@@]1(C#N)C(=O)c1ccccc1 12375945 JPOKHAFLHATZSZ-YPTUDWLLSA-N 447.469 4.951 30 40 IJEB Cc1nn(-c2ccc([N+](=O)[O-])cc2)c2c1/C(=N/Nc1ccc([N+](=O)[O-])cc1)CC(C)(C)C2 12562910 UPSKUISTSNBUTG-LYBHJNIJSA-N 434.456 4.786 30 40 IJEB COc1ccc([C@H]2CCCN2CC(=O)Nc2c(C#N)c(C)c(C)n2Cc2ccccc2)cc1 14929514 SJUWTMVSXJHUAL-RUZDIDTESA-N 442.563 4.809 30 40 IJEB COc1ccc(/C(C)=N\N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1OC 19850206 LSFPOUHQPHJMNY-HFTWOUSFSA-N 429.564 4.835 30 40 IJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCc1ccccc1 20503240 AJCBXDBMHWUQKR-AREMUKBSSA-N 427.504 4.576 30 40 IJEB Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(CC#N)cc3)c(Cl)c2)cc1 30860154 VDMNUORGUGXHTI-UHFFFAOYSA-N 439.924 4.768 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102863294 RYHHPLZCCNJREB-JBCNATCCSA-N 432.407 4.669 30 40 IJEB N#C[C@H](C(=O)Nc1ccc(F)cc1)C(=O)c1cc(-c2ccco2)n(-c2cccc(Cl)c2)n1 103483224 IJFBJOHNRULJBU-SFHVURJKSA-N 448.841 4.886 30 40 IJEB C#CCOc1c(Br)cc(Br)cc1CNc1cccc([N+](=O)[O-])c1 408554468 CXNYBRJBAIOEFG-UHFFFAOYSA-N 440.091 4.744 30 40 IJEB O=C(Oc1c(Cl)cc(/C=N/NS(=O)(=O)c2ccccc2)cc1Cl)c1ccccc1 408896554 OHGABHQCEPUVFL-YDZHTSKRSA-N 449.315 4.525 30 40 IJEB COc1cccc([C@@H]2C3=C(CCCC3=O)Nc3nc(-c4cccc(Cl)c4)nn32)c1OC 9731737 JFSDDHIISZZOII-HXUWFJFHSA-N 436.899 4.638 30 40 IJEB COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/Nc2cccc(C(=O)O)c2)cc1OC 12650638 FHWFBQSHVFJQST-CVKSISIWSA-N 442.475 4.701 30 40 IJEB C[C@@H](Oc1ccc(C#N)cc1)C(=O)NCc1ccc(-c2ccc(Br)cc2)o1 12812499 KGDCRFHLXQRDJU-CQSZACIVSA-N 425.282 4.664 30 40 IJEB C[C@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc(Br)c3)c2C#N)C1 17098770 FMKABNJTONABQM-JTQLQIEISA-N 434.384 4.634 30 40 IJEB N#Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](C3=C(c3ccccc3)c3ccccc3)[C@H]2C1=O 60188127 OFRQBAXULZRXOQ-STPMEKMUSA-N 428.491 4.982 30 40 IJEB C[C@@H](O/N=C(/N)c1cccnc1Oc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1 97571320 AFLGTEBXYDODDU-CQSZACIVSA-N 444.413 4.557 30 40 IJEB CCc1nnc([C@@H]2C(=N)S/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)s1 137741971 KVJGBSVZZKIOHH-HNNQCDMISA-N 440.506 4.995 30 40 IJEB Cc1sc(NC(=O)CSc2nnc3scc(-c4ccccc4)n23)c(C#N)c1C 4374687 QZBSJZWPFXECCH-UHFFFAOYSA-N 425.564 4.739 30 40 IJEB Oc1c(Br)cc(/C=N/N=C(\S)Nc2ccccc2)cc1Br 8798183 XHYKLNHHDSDUCU-CAOOACKPSA-N 429.137 4.649 30 40 IJEB COc1ccc(-c2nc3n(n2)[C@H](c2ccc(OC)cc2)C2=C(CC(C)(C)CC2=O)N3)cc1 9731758 ZBNDZQUSCHQWHQ-JOCHJYFZSA-N 430.508 4.620 30 40 IJEB C=CCN(C(=O)CCCn1cnc2c(C)cccc2c1=O)c1nc(-c2ccccc2)cs1 10444746 LOXKWXYIWRJMRM-UHFFFAOYSA-N 444.560 4.828 30 40 IJEB N#Cc1c(NC(=O)CSc2nnc(-c3ccccc3Cl)o2)sc2c1CCCC2 10489465 TVKCONKVQAHBHX-UHFFFAOYSA-N 430.942 4.933 30 40 IJEB Cc1sc(NC(=O)COc2ccc(C#N)cc2)nc1-c1ccc(Br)cc1 14911555 UKYYHBBYQNXUNO-UHFFFAOYSA-N 428.311 4.770 30 40 IJEB Cc1cccc(C[C@@H]2S/C(=N/N=C/c3ccc([N+](=O)[O-])cc3)N(c3ccccc3)C2=O)c1 28293828 MWZFPVFXYQBUNG-AKFYTOGBSA-N 444.516 4.984 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2ccccc2F)cc1 102882216 KAFFMZKSBCTWIY-WOOAAIBNSA-N 438.480 4.534 30 40 IJEB C=CCc1cc(/C=C2\S[C@@H](Nc3ccc(CC)cc3)NC2=O)cc(OCC)c1OCC#N 408787123 RTPSAWAJHFAAMU-YVVITCHPSA-N 449.576 4.878 30 40 IJEB CSc1c(C#N)c(NC(=O)COc2ccc(Cl)cc2Cl)nn1-c1ccccc1 1986980 XAUDVUICDQWLGI-UHFFFAOYSA-N 433.320 4.790 30 40 IJEB O=C(C[C@@H]1S/C(=N\N=C2CCCCC2)NC1=O)Nc1cc(C(F)(F)F)ccc1Cl 4489061 MZOCYHSQZJDYIA-AWEZNQCLSA-N 446.882 4.595 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(C(C)C)cc1 6785166 WFAJPTPEMBAGEQ-JBCNATCCSA-N 426.582 4.635 30 40 IJEB C=CCn1c(SCC(=O)c2ccc3c(c2)CCCC3)nnc1[C@@H]1COc2ccccc2O1 8709465 SNGCZTIMXCPCAU-QHCPKHFHSA-N 447.560 4.830 30 40 IJEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)cc1OC 8992684 SIUCQOFLLIPVQT-MWTRTKDXSA-N 432.476 4.664 30 40 IJEB N#Cc1c(N)nc(SCc2cc3c(cc2Cl)OCO3)c(C#N)c1-c1cccs1 18266071 OODVFRCZNVGXOK-UHFFFAOYSA-N 426.910 4.810 30 40 IJEB Cc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3cccc(F)c3)S2(=O)=O)cc1 20575843 CDSUYYKEHRLDOY-UNOMPAQXSA-N 428.510 4.682 30 40 IJEB COc1ccc([C@@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102878059 ACZBLHXKIFAVBZ-YDJIHCHBSA-N 434.517 4.703 30 40 IJEB CCOc1cc(Br)c(/C=C2/S/C(=N\C(C)C)N(C(C)C)C2=O)cc1OC 409202701 TVQNSPBGGHNFML-MUKZLEBASA-N 441.391 4.946 30 40 IJEB O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1cccn1-c1ccc([N+](=O)[O-])cc1 409402486 FKHJZBJNPUQSTL-UHFFFAOYSA-N 435.443 4.645 30 40 IJEB COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)cc1OC 891116 CKBZDLTXUMADBW-XMMPIXPASA-N 432.520 4.619 30 40 IJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc2c(c1)OCO2 2066352 NAFBNDATGXJXQT-JOCHJYFZSA-N 425.525 4.753 30 40 IJEB CN1CCN(c2ccc(NC(=O)c3ccccc3SCc3ccc(C#N)cc3)cc2)CC1 8710551 SPWHBFGOIIIZPH-UHFFFAOYSA-N 442.588 4.855 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccco2)cc1 8775548 GWOPOSWMHUUUJM-HSZRJFAPSA-N 426.472 4.890 30 40 IJEB C=CCN1C(=O)/C(=C\c2ccc(OCCOc3ccc(C)cc3)c(OC)c2)SC1=S 8872301 KHMJEVXRWJYGIB-RCCKNPSSSA-N 441.574 4.849 30 40 IJEB Cc1cccc(-n2c(C)c(C)c3c2ncn2nc(CO/N=C/c4ccc(Cl)cc4)nc32)n1 9304902 OEWJLLFPICKEQO-KBKYJPHKSA-N 445.914 4.593 30 40 IJEB C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nc3cc(C)cc(C)c3s2)cc1 9427632 OFVHPNFMJQCYPY-UHFFFAOYSA-N 441.578 4.528 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nnc1[C@H](C)Oc1ccccc1 13850482 GGVGDYXMQKGCIV-HNNXBMFYSA-N 428.945 4.988 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2\CCn3c2nc2sc(C)c(C)c2c3=O)cc1OC 16386107 IGOGTALATHXROB-OQLLNIDSSA-N 426.925 4.693 30 40 IJEB CCc1cccc(C)c1/N=C1\NC(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S1 16939029 DKBTWGCLXNCVHU-INIZCTEOSA-N 435.471 4.824 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccc(-c3ccccc3)cc2)CCCN(Cc2cnn(C)c2C)C1 19553609 TXVCENFARANODF-MUUNZHRXSA-N 442.607 4.523 30 40 IJEB C=CCn1c(SCC(=O)N[C@H]2CCCC[C@@H]2C)nnc1-c1cc2cccc(OC)c2o1 33535857 UBTNMQAGXKJAOJ-RDJZCZTQSA-N 440.569 4.673 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccsc2)C2=C(C[C@@H](c3ccco3)CC2=O)N1 100648430 MVSWUQUXAJXQLG-ZHRRBRCNSA-N 431.517 4.736 30 40 IJEB CCOc1ccc(/N=C2/S[C@H](Cc3cc(OC)c(OC)cc3Cl)C(=O)N2CC)cc1 409142804 FZPPPKBQLIWKMS-ATGHGOICSA-N 448.972 4.950 30 40 IJEB CCOC(=O)CN1C(=O)/C(=N/c2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c2ccccc21 409386276 DQYQTYXZQLECBO-QMXTYCMNSA-N 449.576 4.801 30 40 IJEB CCOc1ccc2nc(N3CCCN(C(=S)Nc4ccc(F)cc4)CC3)c(C#N)cc2c1 1356448 XUHQARMWQAXPRA-UHFFFAOYSA-N 449.555 4.553 30 40 IJEB C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)C[C@H](C(C)C)OC3 2314574 UWGMECPEJWXJBF-QGZVFWFLSA-N 428.579 4.831 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nc2scc(C3CC3)c2c1=O 3444564 OAEXZZKAGHQPTA-CQSZACIVSA-N 437.590 4.591 30 40 IJEB CCOC(=O)c1sc(NC(=O)/C=C/c2cc(Br)ccc2OC)c(C#N)c1C 14273237 RHEJWWRNZXFVAX-VMPITWQZSA-N 449.326 4.528 30 40 IJEB CC(C)(C)[C@H]1CCc2c(sc(NC(=S)NC(=O)COc3ccccc3)c2C#N)C1 17095586 YAUJRPLVXPOOAO-AWEZNQCLSA-N 427.595 4.663 30 40 IJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3[nH]c(-c4ccccc4)nc(=O)c32)cc1 44974098 BBOBQNLSEFXWKS-HXUWFJFHSA-N 427.504 4.646 30 40 IJEB COc1cc(Br)cc(/C=C2\S/C(=N\Cc3cc(C)cc(C)c3)NC2=O)c1O 59533480 HTKDTYDGXLVVJS-IUXPMGMMSA-N 447.354 4.540 30 40 IJEB CN(C(=O)Cc1csc(NC(=O)c2cccs2)n1)[C@H](C#N)c1cccc2ccccc12 78968543 RBCIBZSTENLMHZ-LJQANCHMSA-N 446.557 4.876 30 40 IJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2CCCn2ccnc2)cc1 102401948 IVRSOXGCZOXFSY-MRJHHRETSA-N 435.549 4.580 30 40 IJEB CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 102607426 GDWJARULZAIOIO-LFVOPCPISA-N 428.326 4.979 30 40 IJEB O=C1C(=O)N(c2ccccc2)[C@@H](c2cccc([N+](=O)[O-])c2)/C1=C(\O)c1ccc(Cl)cc1 104099494 XQSPSXWFJGKCJV-NHFXJNLRSA-N 434.835 4.875 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(C(=O)c2ccncc2)CC1 257266287 MCHNOSMOBSDAPT-UHFFFAOYSA-N 439.559 4.516 30 40 IJEB O=C1NC(=Nc2ccc(Cl)cc2[N+](=O)[O-])S/C1=C/c1ccc(Br)cc1 408755241 ZSSBQKBSNXYNAV-VGOFMYFVSA-N 438.690 4.902 30 40 IJEB C=CCn1cc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)c2ccccc21 409225796 LEXPWZLYAGPDFA-RGVLZGJSSA-N 435.480 4.641 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(N2CCCC2)o1 1531285466 YNSPXBRUOYQSSS-OEAKJJBVSA-N 443.345 4.577 30 40 IJEB CC(=O)OC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@H]2c2ccc3c(c2)OCO3)c2ccccc21 852627 VXGVRIMXJVFHHH-QFIPXVFZSA-N 441.483 4.933 30 40 IJEB NC1=C(C(F)(F)F)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(C[C@@H](c3ccccc3)CC2=O)O1 1073610 XSSRILYYGUCXKA-KBXCAEBGSA-N 430.382 4.842 30 40 IJEB CC(C)CN(CC(C)C)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCCc1ccccc1 2284662 OISMIJBIXSBLKV-JOCHJYFZSA-N 443.595 4.714 30 40 IJEB CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(c3nccs3)[C@@H]2c2ccccc2F)cc1 8738157 MVBZNULTLFVKRW-LJQANCHMSA-N 438.480 4.852 30 40 IJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 9308015 SYCRQXRDCFIOSH-UHFFFAOYSA-N 432.908 4.566 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc(Cl)cc1 9498898 FMUQBBBKZZHWHL-UHFFFAOYSA-N 428.945 4.914 30 40 IJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccccc1F 13879682 FWYZRZYJMKETIB-UHFFFAOYSA-N 426.517 4.530 30 40 IJEB Cc1ccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)cc1 20575773 HKGJADPELWRVRZ-UNOMPAQXSA-N 428.510 4.682 30 40 IJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3CN3C[C@@H](C)C[C@H](C)C3)C1=O)cn2C 20646741 VKYHRZAQGUHHKK-RKUVUDOYSA-N 446.547 4.987 30 40 IJEB Cc1ccc(N(CCC#N)C(=O)[C@@H](C)Sc2nnc(C3CC3)n2-c2ccccc2)cc1 23513321 REAMVCGVDGDUPZ-GOSISDBHSA-N 431.565 4.881 30 40 IJEB C=CCN(c1ccc(C(=O)N(C)Cc2ccc(C)cc2)cc1)S(=O)(=O)c1ccccc1 224377006 QYBFBZDAWMYVJY-UHFFFAOYSA-N 434.561 4.649 30 40 IJEB C=CCN(Cc1ccc(C(=O)N[C@@H](C)c2ccccc2C)cc1)S(=O)(=O)c1ccccc1 224474602 QMRFRESGFPLCJY-NRFANRHFSA-N 448.588 4.863 30 40 IJEB C=CCN(Cc1ccc(C(=O)NCCCCC)cc1)S(=O)(=O)c1ccc(Cl)cc1 224482403 NTAWTWYGFOOTNG-UHFFFAOYSA-N 434.989 4.637 30 40 IJEB COc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1Cl 409290741 ATCPVYWOYTXKOO-UHFFFAOYSA-N 434.721 4.827 30 40 IJEB C=C1CC[C@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@H](C)C(=O)O 4028990 WSZZGSWXNSKKNT-PQQRUAACSA-N 431.573 4.727 30 40 IJEB biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 8817926 DWIRDYQOZJDEMO-GGAORHGYSA-N 449.547 4.750 30 40 IJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cc(F)cc(F)c1)n1nc(C(F)(F)F)nc1N2 9242689 WSVBWDUDCKPECK-HUTHGQBESA-N 436.340 4.584 30 40 IJEB N#Cc1c(O)nc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc1-c1ccccc1 19646212 SZZJHBFKTZAPCM-UHFFFAOYSA-N 447.542 4.632 30 40 IJEB COc1ccc(C(=O)C2=CN(c3ccc(Cl)cc3)c3ccccc3S2(=O)=O)cc1 32984206 MYGIRZXFJGCRON-UHFFFAOYSA-N 425.893 4.998 30 40 IJEB C=CCn1c(COc2ccccc2F)nnc1SCC(=O)c1c(C)[nH]c2ccccc12 33783347 RORKRYWHHWAVKS-UHFFFAOYSA-N 436.512 4.947 30 40 IJEB CCc1ccc2nc(N3CCCN(C(=S)Nc4ccccc4OC)CC3)c(C#N)cc2c1 35311737 IIDSANXEENSJHL-UHFFFAOYSA-N 445.592 4.587 30 40 IJEB C=CCNC(=O)C1(Cc2cccc(-c3cccs3)c2)CCN(C(=O)c2ccccn2)CC1 72345281 HFKSYYGEHBSWMD-UHFFFAOYSA-N 445.588 4.577 30 40 IJEB Fc1ccc(Nc2nc(N/N=C/c3cccc(Cl)c3)nc(N3CCCCC3)n2)cc1 408736005 ZPBFGZKRRHGXCR-ZVHZXABRSA-N 425.899 4.844 30 40 IJEB COc1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)Nc1ccccc1 409064688 DNYZBWWRBNNKEI-KKMKTNMSSA-N 444.413 4.573 30 40 IJEB O=C1/C(=N\OC(=O)C(Cl)(Cl)Cl)c2ccccc2N1Cc1ccc(Cl)cc1 1401124 GMWQDBGMERIMHM-HMAPJEAMSA-N 432.090 4.504 30 40 IJEB CCCCCCCSc1nnc2n(C)c(=O)c3c4c(sc3n12)CO[C@](C)(CC)C4 1903491 SOHOHTVLJSGTDL-OAQYLSRUSA-N 434.631 4.947 30 40 IJEB N#Cc1ccc(OCCOC(=O)c2ccccc2SCCOc2ccc(C#N)cc2)cc1 2631790 YKCNZDQZJNZRJK-UHFFFAOYSA-N 444.512 4.837 30 40 IJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2Cc2cccnc2)cc1 9271998 ZVLPQTMUGYYSBC-XMMPIXPASA-N 442.515 4.740 30 40 IJEB Cc1cc(/C=C2/S/C(=N/c3ccc(F)cc3)NC2=O)c(C)n1-c1ccc2c(c1)OCO2 59105814 UHSIKYMUIZJIND-UFFVCSGVSA-N 435.480 4.854 30 40 IJEB COc1cc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc([N+](=O)[O-])c1O 59566649 RQOPMERKEDMJTE-QPEQYQDCSA-N 440.264 4.507 30 40 IJEB CCCCCCCN1CN(S(=O)(=O)c2ccc(OC)cc2)c2nc3ccccc3nc21 97954265 NQEFFHUBPPYVPG-UHFFFAOYSA-N 440.569 4.582 30 40 IJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(C)cc2)cc1 101287352 UJTLHHGZQRSTDU-SBXHHDGASA-N 440.499 4.577 30 40 IJEB COCCn1c(SCC(=O)/C=C2/N(C)c3ccccc3C2(C)C)nnc1-c1ccccc1 102310173 NIUIMRPKSMABNF-CJLVFECKSA-N 448.592 4.564 30 40 IJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)o1 102667648 GPMBIALFYZEGMB-LEQIOXTRSA-N 429.472 4.533 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 104112073 VZAMJRPSGDWCKU-JBCNATCCSA-N 432.407 4.669 30 40 IJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 408986981 NYCHXDDKWNTEQZ-OTZYPNAKSA-N 432.455 4.501 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OC)c(Cl)c3)C(C)=C2C(=O)OC)cc1 409022681 PFAKJGABPYHLFF-UYRXBGFRSA-N 439.895 4.791 30 40 IJEB C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(OC)cc1 3013484 RYIGDDRCSOTAKF-BEIQUOEZSA-N 439.562 4.864 30 40 IJEB COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccc(OC)cc2)cc1 9357994 QSGAXGVGIZOIFV-AZYSCILLSA-N 441.483 4.886 30 40 IJEB N#Cc1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(c1C(F)(F)F)CCC2 12956476 PCBUXZZUKDSGCQ-UHFFFAOYSA-N 429.826 4.984 30 40 IJEB Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 12982884 CQQCSOBBLQMOAP-UHFFFAOYSA-N 436.968 4.602 30 40 IJEB Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3N2)cc1 13387900 WYIAYQMXECAGGE-HKUYNNGSSA-N 425.414 4.976 30 40 IJEB COc1cccc(N/C=C2/C(=O)c3sccc3N(Cc3ccc(C)cc3)S2(=O)=O)c1 20575669 HMTZOMCIURBNTF-MOSHPQCFSA-N 440.546 4.551 30 40 IJEB O=C1/C(=N/Nc2ccc3c(c2)OCO3)C(c2ccccc2)=NN1c1ccc2ccccc2c1 100890654 HVIYMKGSEMZRHL-AZPGRJICSA-N 434.455 4.788 30 40 IJEB COC(=O)Cn1cc(/C=C2\SC(=Nc3cc(Cl)ccc3C)NC2=O)c2ccccc21 408786314 PFYKYJZYZBMUHG-OCKHKDLRSA-N 439.924 4.668 30 40 IJEB C#CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(C)cc3)C2=O)cc1OCC 409031696 KGAWXKCRCCNVPA-JWGURIENSA-N 437.517 4.521 30 40 IJEB COc1cc(OC)nc(Oc2cccc(-c3ccccc3)c2C(=O)O/N=C(/C)SC)n1 988277 FHHKRHLDMXMJKA-QFEZKATASA-N 439.493 4.806 30 40 IJEB COc1cccc(NC(=S)N2CCCN(c3nc4cc(C)c(C)cc4cc3C#N)CC2)c1 35314003 BLOCIXTWFPDCCY-UHFFFAOYSA-N 445.592 4.641 30 40 IJEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1cccc([N+](=O)[O-])c1 408596023 YRVSKKYWDDCNCC-YDZHTSKRSA-N 437.408 4.641 30 40 IJEB C=CCOc1ccc(/C=C2\SC(=O)N(CCOc3ccc(F)cc3)C2=O)cc1OC 409052115 QKKGQBURFYRQBK-ZHZULCJRSA-N 429.469 4.514 30 40 IJEB O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C/c1c(O)ccc2ccccc12 409144869 LMUCWJICXHBORI-WHOPKGIQSA-N 444.490 4.772 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccn1-c1ccccc1F 409299542 TYELCLSUAXBOOH-UHFFFAOYSA-N 439.288 4.533 30 40 IJEB C=CCSc1nnc(-c2cccn(Cc3ccc(Cl)cc3Cl)c2=O)n1CC=C 3041834 CJJLELLKAPSWNA-UHFFFAOYSA-N 433.364 4.926 30 40 IJEB CC1(C)CC(=O)C2=C(C1)OC(N)=C(S(=O)(=O)c1ccccc1)[C@H]2c1ccc(Cl)cc1 8873563 COBOQOWNYVCVRR-IBGZPJMESA-N 443.952 4.699 30 40 IJEB CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([C@@H](C#N)c3ccccc3)c(Cl)c2)cc1 9836315 AQJRSHBBNYIDNT-NRFANRHFSA-N 439.924 4.755 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nnc1-c1ccc(OC)cc1 12817789 OVRXVXPWFRAUEI-DLBZAZTESA-N 434.565 4.598 30 40 IJEB CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2ccc(OC)c(O)c2)C1=O 13942914 FFZAHGTTWKYRAE-YVLHZVERSA-N 431.897 4.598 30 40 IJEB Cc1cc(C)c2cc(C#N)c(NCCCNC(=O)c3ccccc3Br)nc2c1 35291526 NKOIPUSOUODTFB-UHFFFAOYSA-N 437.341 4.718 30 40 IJEB N#Cc1cccc(COc2cccc(/C=C3\SC(=S)N(c4cccnc4)C3=O)c2)c1 40139655 NWLBBBVFADAYOM-MTJSOVHGSA-N 429.526 4.938 30 40 IJEB COc1ccc(O[C@@H]2C(=O)N(CCc3c[nH]c4ccccc34)[C@@H]2c2ccc(C#N)cc2)cc1 48324947 WZXWQCHQXCWHIV-FTJBHMTQSA-N 437.499 4.622 30 40 IJEB CC[C@@H](C)N(C/C(O)=N/c1cccc(C)c1C)C(=O)CN1CCC[C@H](C(F)(F)F)C1 82068078 UNAKCZFYVVRTEM-AEFFLSMTSA-N 427.511 4.793 30 40 IJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccco4)[C@H]3c3cccc(Cl)c3)ccc2O1 102771253 JBVYEZXSXVCQOM-SJKYFALESA-N 449.890 4.878 30 40 IJEB O=C1C(=O)N(c2cccc(C(=O)O)c2)[C@@H](c2cccc(F)c2)/C1=C(O)/C=C/c1ccccc1 102876437 VUAKDQORFMJGKF-JNSWZRPYSA-N 443.430 4.706 30 40 IJEB C#CCOc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 409332557 HFYBXFRCRRGANG-OAHLLOKOSA-N 438.325 4.567 30 40 IJEB CC[C@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccc(OC)c1OC 1531340571 JPJCXDCVKBUZRI-ZXCVBSDHSA-N 444.329 4.572 30 40 IJEB CCOC(=O)C1=C(Nc2ccc(OCC)cc2)S/C(=C\c2cc(C)n(C)c2C)C1=O 664873 ZYSHNCYZIGJXSC-UYRXBGFRSA-N 426.538 4.584 30 40 IJEB CCCOc1ccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3ccc(F)cc3)S2)cc1 1833443 DWABTMWPGBUNIW-IPQBESIJSA-N 429.517 4.595 30 40 IJEB CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)cc1 3094378 VRKFRUSQSOXMQU-HSZRJFAPSA-N 439.552 4.949 30 40 IJEB COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(OC)c1 6136496 RIISUPHHAPDSNA-PCLIKHOPSA-N 441.495 4.822 30 40 IJEB C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)C2CCCCC2)c1 17098709 UANYNZDCJHDIEG-IWIPYMOSSA-N 433.961 4.561 30 40 IJEB O=C(NCC#Cc1cccc(C(F)(F)F)c1)c1nccnc1-c1nc2ccccc2s1 24981227 WBQPLDMTIFQGLG-UHFFFAOYSA-N 438.434 4.554 30 40 IJEB COC(=O)/C(=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)C(=O)C(C)(C)C 35681478 LHHLMBZRUFPUAW-GXDHUFHOSA-N 436.258 4.789 30 40 IJEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc(C)cc2)cc1 44859182 RHEQTNGTDXKEML-DEOSSOPVSA-N 442.519 4.865 30 40 IJEB CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 96321735 VZUXUDFACAQOEH-QHCPKHFHSA-N 429.520 4.675 30 40 IJEB CCN1C(=O)[C@H](CC(=O)Nc2ccccc2Cl)S/C1=N/c1nc2ccccc2s1 100628280 CYOGQCVCUXHESY-XGTYDZQNSA-N 444.969 4.930 30 40 IJEB COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2ccc(C)c(C)c2)C(=O)N1C 101650518 ZYHJZIKYGOYRQE-QAYQYMSWSA-N 431.945 4.556 30 40 IJEB CCc1ccc([C@@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 102882914 BNKGMXORMSBJJE-BARGBQKOSA-N 425.912 4.503 30 40 IJEB C=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC(=NO)[C@@H](O)C(C)(C)C1=C(O)C3=O 263612353 YCEMGWZWJDRECV-UHDDGVBMSA-N 441.568 4.523 30 40 IJEB CCOc1ccc(/C=N/c2cc(C(=O)OC)ccc2Cl)cc1I 408904545 LFKQPFTZSFSJRO-KEBDBYFISA-N 443.668 4.881 30 40 IJEB CCN1C(=O)/C(=C\c2cc(Cl)c(OC)c(OC)c2)S/C1=N/c1ccc(OC)cc1 409246237 GVKCKQSALZZABQ-WNEPPRNQSA-N 432.929 4.990 30 40 IJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8996716 NVKVXFCPCBJFAY-OAQYLSRUSA-N 436.439 4.694 30 40 IJEB CCc1ccc(OCC(=O)OC2=C(Sc3ccccc3[N+](=O)[O-])C(=O)CCC2)cc1 12574980 RWNKEMZCFJZRPU-UHFFFAOYSA-N 427.478 4.836 30 40 IJEB Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2CCC(C)CC2)c(C)c1 12622118 QXCXZGBVMOXBGI-UHFFFAOYSA-N 430.530 4.990 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2cccc(-c3ccncc3)c2)CCCN(C(=O)[C@H]2CC=CCC2)C1 19015719 MOFLOQUNBXYFSZ-RBJSKKJNSA-N 443.591 4.558 30 40 IJEB O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1Cl)c1c([nH]c(N3CCCCC3)nc1=O)N2 22607053 NDDAMUAEULNYRF-QGZVFWFLSA-N 445.350 4.632 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(OC)ccc2Cl)nnc1-c1ccc(F)cc1 32611886 GIQCMBHHCUFDTI-UHFFFAOYSA-N 432.908 4.663 30 40 IJEB C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2ccc(CC)cc2)=N1 57401781 ZLPVZITWSIURGX-UHFFFAOYSA-N 442.972 4.824 30 40 IJEB CCCCCCCCCCCCCCCCCCOC[C@@H](O)CN(CCO)CCO 104209401 NPAFRUVKWZYHBA-VWLOTQADSA-N 431.702 4.912 30 40 IJEB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccccc2OCC#N)C(=O)O)o1 408633719 OTKNHIYQPSVKON-YVLHZVERSA-N 443.868 4.519 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C/c2cccn2-c2ccc(Br)cc2)c([N+](=O)[O-])c1 408855048 CTPUUSCJAGNKFX-YBFXNURJSA-N 430.218 4.502 30 40 IJEB C#CCOc1ccc(/C=C2\SC(=S)N(c3ccc(OCC)cc3)C2=O)cc1OC 409349723 VYWPQDOZKBCURE-ZHZULCJRSA-N 425.531 4.512 30 40 IJEB CCCc1nc2ccccc2c(=O)n1/N=C/c1cc(Br)c2ccccc2c1O 1776132 HECXRRMJNBXEOV-ZMOGYAJESA-N 436.309 4.853 30 40 IJEB C=CCc1ccc(OCCn2c(-c3ccc(OC)cc3)nc3ccccc3c2=O)c(OC)c1 2359760 GAOXFLUFCUBOGR-UHFFFAOYSA-N 442.515 4.888 30 40 IJEB Cc1c(/N=C/c2cc([N+](=O)[O-])ccc2N(C)C2CCCCC2)c(=O)n(-c2ccccc2)n1C 4004542 IVDHWBWPVMSZQA-YZSQISJMSA-N 447.539 4.912 30 40 IJEB COc1ccc2cc(C#N)c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)nc2c1 6176900 SLHPGMRBNAHWPT-UHFFFAOYSA-N 434.546 4.658 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2ccccn2)cc1 8740255 VNQDKVSOLYWHFS-HSZRJFAPSA-N 444.487 4.660 30 40 IJEB C=CCn1c(SCCOc2ccc(Cl)cc2)nnc1[C@H]1COc2ccccc2O1 13112348 ARSWHJLMOFGGQK-LJQANCHMSA-N 429.929 4.801 30 40 IJEB CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 13800477 MPHJZCBRSLIQMR-IBGZPJMESA-N 433.335 4.523 30 40 IJEB CSCCc1[nH]c(NC(=O)CSc2nc(C)c(-c3ccccc3)[nH]2)c(C#N)c1C 15082114 CEKYXJOIKCPIBY-UHFFFAOYSA-N 425.583 4.530 30 40 IJEB Cc1ccc(C)c(N/C=C2/C(=O)c3sccc3N(Cc3ccc(F)cc3)S2(=O)=O)c1 20575794 NWYJYUHUCHXDQZ-NDENLUEZSA-N 442.537 4.990 30 40 IJEB O=C1/C(=C/c2cccc(Br)c2)Oc2c1ccc1c2CN(Cc2ccccn2)CO1 20650679 BBCJBBAQVGIPAG-NHDPSOOVSA-N 449.304 4.812 30 40 IJEB O=C1C(=O)N(c2cccc(Cl)c2)[C@@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccccc1 102800776 IVVFFMMBWBXTPC-NHFXJNLRSA-N 434.835 4.875 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(Cl)c(O)c(Cl)c1 408893490 GMPLTWVNNFRIEI-KRWDZBQOSA-N 430.287 4.831 30 40 IJEB CC/N=C1/S/C(=C/c2ccc(OCc3ccccc3C#N)c(OCC)c2)C(=O)N1CC 408929658 MFROODJKFRCKFK-VBJFXANNSA-N 435.549 4.848 30 40 IJEB O=[N+]([O-])c1cccnc1N/N=C/c1ccccc1OCc1ccc(Br)cc1 409097776 JJKRQXZKMBQMNE-WSDLNYQXSA-N 427.258 4.777 30 40 IJEB Cc1cc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)c(C)n1NC(=O)c1ccccc1 409208139 BFVCRHDRRWGIAA-MOSHPQCFSA-N 434.496 4.520 30 40 IJEB COc1ccc2ccc(OC)c(/C=C3\S/C(=N/c4cccc(C(=O)O)c4)N(C)C3=O)c2c1 2236025 DIVNGQWQAKVBII-CQJVDGAYSA-N 448.500 4.789 30 40 IJEB O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2cccc(C(=O)O)c2)[C@H]1c1ccccc1 8694898 SUZNQNRXMHUOAS-NSFRLNINSA-N 425.440 4.567 30 40 IJEB CC(C)CCOc1ccc(/C=N/N2C(=O)N[C@@](C)(c3ccc(OC(F)F)cc3)C2=O)cc1 9386964 RQZBLBOSPYVVMO-XHEHIBSSSA-N 445.466 4.514 30 40 IJEB O=C(O)c1ccc(/N=C/c2cc(Cc3ccccc3)cc(Br)c2O)cc1O 16480923 LYHQAGWDVGOKCZ-FSJBWODESA-N 426.266 4.900 30 40 IJEB C=CCOc1ccc(C(=O)Nc2nc(C)c(-c3nc(-c4ccc(OC)cc4)no3)s2)cc1 31815975 RHFSYEAAIGINCE-UHFFFAOYSA-N 448.504 4.994 30 40 IJEB C#CCOc1ccc(/C=C2\SC(=S)N(c3ccc(OC)c(Cl)c3)C2=O)cc1OC 409349140 UPWRCIHPYSIKRK-ODLFYWEKSA-N 445.949 4.775 30 40 IJEB COC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1cccc(Cl)c1Cl 1010090 OMFSGSKKHLAFOP-FZKQIMNGSA-N 444.314 4.851 30 40 IJEB O/C(=N\C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@@H]2c2ccc(F)cc2)N1)c1ccco1 2253111 QKBGTUKLKPXICL-GOSISDBHSA-N 435.846 4.705 30 40 IJEB COc1ccc(C(=O)Oc2ccc(/C=C3\C(=O)ON=C3c3ccc(Cl)cc3)cc2)cc1 8854015 GRFZRVYCVHWBOB-STZFKDTASA-N 433.847 4.912 30 40 IJEB COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Cl)cc1Cl 9271914 CXICCIOSKHXJLV-LJQANCHMSA-N 434.319 4.917 30 40 IJEB O=C(O)c1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1 9311758 QPCRCAOUYNRAKZ-BUVRLJJBSA-N 425.452 4.503 30 40 IJEB CC[C@H]1CCc2sc(-c3nnc(SCC(=O)Nc4sccc4C#N)n3C)cc2C1 9996222 XIIBOWPOOANKKL-LBPRGKRZSA-N 443.623 4.722 30 40 IJEB CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1ncc(Cc2ccc(C#N)cc2)s1 12773447 XPGVFOYMYHDMDJ-JOCHJYFZSA-N 428.517 4.508 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc(Cl)c2)cc1 16805740 ZZXAORQHQBLPGJ-OAQYLSRUSA-N 441.911 4.520 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)C)c(OC)c1 20000944 YFDJEOQVBAKBFE-JOCHJYFZSA-N 427.541 4.650 30 40 IJEB COc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccccc2)c(OC)c1 100331890 DEPVNDFPCAUFKJ-BEWKRWDNSA-N 441.483 4.886 30 40 IJEB Cc1ccc(/C=N/n2c(-c3ccc(Br)cc3)cs/c2=N/C[C@@H]2CCCO2)o1 102960911 TUIYRTGTKHIZNR-HAQCIYJGSA-N 446.370 4.842 30 40 IJEB C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)c1 408703525 RWTOGTOKQCBMBV-UHFFFAOYSA-N 448.972 4.722 30 40 IJEB O=c1c2ccccc2nc(-c2cc3cc(Cl)ccc3o2)n1N=Cc1ccc(O)cc1O 409307214 UCCJNCWEASRUIQ-UHFFFAOYSA-N 431.835 4.757 30 40 IJEB COc1ccc(/N=C/c2c(O)c(OC)cc(Br)c2Br)cc1OC 1435122 MTTAVSGHGGIFQX-UFWORHAWSA-N 445.107 4.694 30 40 IJEB CC1CCN(c2nc3ccccc3nc2[C@@H](C#N)S(=O)(=O)c2cccc(Cl)c2)CC1 2244988 VJLLWPJRQNEQJA-HXUWFJFHSA-N 440.956 4.558 30 40 IJEB CCCCN(CCCC)c1nc2ccccc2nc1[C@@H](C#N)C(=O)NCc1ccccc1 2312885 PRAONMUTUSMNFK-OAQYLSRUSA-N 429.568 4.960 30 40 IJEB C=CCn1c(COc2ccc(C)cc2C)nnc1SCC(=O)Nc1ccc(CC)cc1 13879698 CDIWDNUJVDDRFD-UHFFFAOYSA-N 436.581 4.953 30 40 IJEB C=C1CC[C@@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN1CCOCC1 16041882 NEHOOTOVVLNUDJ-AAOIWRJWSA-N 429.601 4.996 30 40 IJEB biogenic C=CCN1CC(Oc2ccc(Cl)cc2)=NC(SCC(=O)Nc2cccc(C)c2C)=N1 57401665 XGBVDCXZKDRHPZ-UHFFFAOYSA-N 442.972 4.879 30 40 IJEB N#C[C@@H](C(=O)c1ccc(N2CCCCC2)cc1)c1nc(O)c2c3c(sc2n1)CCCC3 95456247 FCGDGZZLVSLTNL-SFHVURJKSA-N 432.549 4.756 30 40 IJEB Cc1nc(NC(=O)c2cccc(NC(=O)c3cccc(Br)c3)c2)sc1C#N 96011081 TUOWTTGBITXOAD-UHFFFAOYSA-N 441.310 4.590 30 40 IJEB C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OC)c1OCc1ccc(Cl)cc1Cl 409189556 QJDBPXKACXIRAA-GIJQJNRQSA-N 447.318 4.832 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(CC)c1C 409318110 XFSWDTVCAADHHS-UHFFFAOYSA-N 429.362 4.822 30 40 IJEB CC#C[C@H](C(=O)O)c1ccc(OCc2ccc3nc(-c4c(C)cccc4C)nn3c2)cc1 675082864 SAEUAQQXEUWRQP-QFIPXVFZSA-N 425.488 4.784 30 40 IJEB C=C(C)COc1ccc2c(C)c(CC(=O)NCCc3c[nH]c4ccccc34)c(=O)oc2c1C 8877700 HCEFKKVFBKTTIA-UHFFFAOYSA-N 444.531 4.747 30 40 IJEB biogenic Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9379923 QRXLZOSLWHJUEV-OAQYLSRUSA-N 432.407 4.825 30 40 IJEB COc1ccc(/C=N/N=C2\S[C@@H](C)C(=O)N2Cc2cccc3ccccc23)cc1OC 9380221 QIOQGXIHSVLWFB-LSGVAYCLSA-N 433.533 4.711 30 40 IJEB N#Cc1c(NC(=O)CN(Cc2cccs2)C[C@H]2CCCO2)sc2c1CCCCC2 17307881 SSOPCXGUZREPOT-MRXNPFEDSA-N 429.611 4.570 30 40 IJEB COc1cccc([C@@H]2/C(=C(\O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2cc(C)on2)c1 102729292 CNMNCLHTRJQDLH-ZHHPLPSFSA-N 440.455 4.771 30 40 IJEB CCOc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1ccccc1C#N 408595339 WEYXTSMBOOBVTI-CVKSISIWSA-N 431.448 4.995 30 40 IJEB N#Cc1c(NC(=O)C[C@@H](NC(=O)c2ccccc2)c2ccccc2)sc2c1CCCC2 670039 CKIGXKFLTYFZIJ-OAQYLSRUSA-N 429.545 4.998 30 40 IJEB Cc1ccccc1OCC(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 8831582 GSWAXNIYRCMJQP-OAHLLOKOSA-N 441.622 4.971 30 40 IJEB Cc1cc(=O)[nH]c(N/N=C/c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)n1 12562113 GRWNSHYURHDWEL-JVWAILMASA-N 440.503 4.682 30 40 IJEB Cc1c(-c2ccccc2)oc2c(-c3nc(C#N)c(NC[C@H]4CCCO4)o3)cccc2c1=O 36360458 VDKIIIPVRMKTCC-QGZVFWFLSA-N 427.460 4.886 30 40 IJEB O=C1C(=O)N(c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)/C1=C(\O)c1ccc(Cl)cc1 100439838 FERMSYRMVBCJOY-YDJIHCHBSA-N 434.835 4.875 30 40 IJEB O=C(C[C@H]1S/C(=N\N=C2CCCCCCC2)NC1=O)Nc1ccccc1C(F)(F)F 8385065 YQLJDOURTPLTCA-MRXNPFEDSA-N 440.491 4.722 30 40 IJEB O=[N+]([O-])c1ccc(-c2ccc(/C=N/Nc3ccc(I)cc3)o2)cc1 8452129 NSDANIBEERVGGF-YBFXNURJSA-N 433.205 4.905 30 40 IJEB C=CCOc1cccc([C@H]2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2cc(C)on2)c1 9187254 VYZARJIHKXJGII-NRFANRHFSA-N 432.407 4.543 30 40 IJEB CCCC[C@H]1S/C(=N/N=C/c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O 9312489 OILSGAYRKYESQE-ZNVYLOEZSA-N 440.525 4.628 30 40 IJEB Cc1sc2nc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n(C3CCCC3)c(=O)c2c1C 12785358 UJDORIDKXXBTAD-NYHFZMIOSA-N 446.642 4.725 30 40 IJEB CCN1C(=O)/C(=C/c2cccc(Br)c2)S/C1=N/c1cccc(C(=O)O)c1 16681896 FNGNVAVBZHWYQI-PMDYYOJLSA-N 431.311 4.771 30 40 IJEB CCOc1ccccc1N/C=C1/C(=O)c2sccc2N(Cc2ccccc2)S1(=O)=O 20575657 SEQRHRITMVDLQC-ZHZULCJRSA-N 440.546 4.633 30 40 IJEB O=C1/C(=C/c2cc([N+](=O)[O-])ccc2O)S/C(=N/Cc2ccccc2)N1Cc1ccccc1 33293687 SUYRXQZAULQIKW-FRODBLILSA-N 445.500 4.973 30 40 IJEB C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CC=C(c5ccc(Cl)cc5)CC4)[C@H]3[C@H]3O[C@]132 35363873 MGHKTKFVTLEAEQ-GBNBTVOXSA-N 441.999 4.955 30 40 IJEB biogenic COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccc(C(=O)O)cc1 137568810 MCDJGZZYKMJLJF-WPWMEQJKSA-N 446.503 4.560 30 40 IJEB CCN1C(=O)/C(=C/c2ccc(N3CCCC3)cc2C)SC1=Nc1ccc(C(=O)O)cc1 408960446 LUXKCDKVIGLBCF-AQAUNXFGSA-N 435.549 4.917 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1cccc(OCc2cccc3ccccc23)c1 409078448 IAVJNRYUDSYXOW-MZXJEOPDSA-N 448.522 4.806 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1cccc2ccccc12 409084718 WAIMIJDMBBRGBZ-HTADQEICSA-N 448.522 4.806 30 40 IJEB CCCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(O)c(Cl)c1 1531325254 DXIVOOLDOQDKPX-SSDVNMTOSA-N 434.721 4.743 30 40 IJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3)ccc2O1 9354148 JFPFHUUEADDQED-BXKMTCNYSA-N 425.484 4.789 30 40 IJEB COc1ccc(S(=O)(=O)Oc2ccc3c(c2)O/C(=C\c2ccc(Cl)cc2)C3=O)cc1 9419960 DSPKZSBVBPFOHM-MTJSOVHGSA-N 442.876 4.733 30 40 IJEB C/C(=N\OCC(=O)Nc1sc2c(c1C#N)CCCC2)c1ccc(Br)cc1 20160039 JMNDCCQINHAKTC-FSJBWODESA-N 432.343 4.640 30 40 IJEB CCCN(CC(=O)/C=C1/N(C)c2ccccc2C1(C)C)Cc1nnc(-c2cccs2)o1 57672325 SRGDDODVPLWCLP-KGENOOAVSA-N 436.581 4.891 30 40 IJEB CCOc1cc(/C=C/C(=O)c2nnn(-c3ccc(C)cc3)c2C)cc(Br)c1O 58407612 AUFNJOWYFLUZEF-JXMROGBWSA-N 442.313 4.647 30 40 IJEB O=C1/C(=C\c2ccc(N3CCOCC3)cc2)S/C(=N\c2ccccc2)N1Cc1ccco1 96006181 MFOLYMFHYVBCPJ-OBUXZSPNSA-N 445.544 4.920 30 40 IJEB CC1=C(C(=O)Nc2ccccn2)[C@H](c2ccc(F)cc2)C2=C(C[C@H](c3ccco3)CC2=O)N1 100648433 PASKXSQBCUNCIT-XDHUDOTRSA-N 443.478 4.814 30 40 IJEB CCc1ccc(/N=C/c2cc(Br)cc(Br)c2OCC(=O)O)cc1 409200575 IHBIWFUMURNFKP-AWQFTUOYSA-N 441.119 4.988 30 40 IJEB C=CCOc1ccccc1/C=N\n1c(C(C)(C)C)nc2ccc(Br)cc2c1=O 1531095964 OGNVSRUJZWWCAO-OYKKKHCWSA-N 440.341 4.904 30 40 IJEB CCc1nnc(NS(=O)(=O)c2ccc(/N=C/c3c(O)ccc4ccccc34)cc2)s1 1504231 WWTRZVXDNLSFQH-LPYMAVHISA-N 438.534 4.511 30 40 IJEB COCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2C)S/C1=N\c1ccccc1C 3591491 IOQNREOOOIMXAI-NWIBBQCFSA-N 445.972 4.564 30 40 IJEB Cc1c(CCOC(=O)CC23CC4CC(CC(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1 8441613 YKMGIQFQSWWKGW-UHFFFAOYSA-N 438.613 4.919 30 40 IJEB C/C(=N\Nc1ccc(C(=O)Nc2ccccc2C)cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 8721890 YGFCPDSWCNKQQS-BUVRLJJBSA-N 433.424 4.900 30 40 IJEB Cc1ccc(-c2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc(O)c2C#N)cc1 9042099 ZQVFBEVQOGXOER-UHFFFAOYSA-N 444.438 4.779 30 40 IJEB O=C1/C(=C/c2cccc(F)c2)Oc2cc(OS(=O)(=O)c3ccc(Cl)cc3)ccc21 9575915 OOJPQTLQGWMMDN-JAIQZWGSSA-N 430.840 4.863 30 40 IJEB N#Cc1c(-c2ccc(F)cc2)cc(-c2cccs2)nc1SCCN1CCOCC1 20813851 GSXKPRYZPDJFBV-UHFFFAOYSA-N 425.554 4.912 30 40 IJEB CCOc1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 102492521 QEAYSRDIFDOMEN-MOBKVPTQSA-N 444.443 4.620 30 40 IJEB COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 408576650 YGZOZWJGIFSFAG-UHFFFAOYSA-N 441.483 4.792 30 40 IJEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(C)n(-c4ccc(C#N)cc4)c3C)S2)cc1 408965833 MKGHQLLDGNOGST-LPYMAVHISA-N 428.517 4.866 30 40 IJEB O=C(O)c1ccccc1-c1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)o1 409405557 OKDSHBIJQWLUHV-UHFFFAOYSA-N 435.439 4.904 30 40 IJEB COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2C2CCCC2)cc1 3222159 LQPXMKBUFDHPPQ-HZYJKNPPSA-N 441.528 4.737 30 40 IJEB O=C1N/C(=N\c2ccc(Br)cc2)S[C@@H]1Cc1ccc(Br)cc1 8386662 WAFNDOFMFZROJR-CQSZACIVSA-N 440.160 4.673 30 40 IJEB C=CCn1c(CC)nc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc(Cl)cc1 8871119 ZIQPSMBVNNJEEE-UHFFFAOYSA-N 429.911 4.745 30 40 IJEB COc1ccc(C(=O)COc2ccc3c(c2)O/C(=C\c2ccc(OC)cc2OC)C3=O)cc1 8917829 IAFDSUQXEQJRQI-ROTLSHHCSA-N 446.455 4.590 30 40 IJEB biogenic C=CCc1cc(CN2[C@H]3CC[C@@H]2c2cnc4cc(C)nn4c2C3)cc(OCC)c1OCC 19531825 RQAXOGNVZCMPJB-RBBKRZOGSA-N 432.568 4.825 30 40 IJEB COc1cc(C(=S)N2CCCC2)c(Br)cc1OCc1ccccc1C#N 34835420 RKBOHNYZHOGJNY-UHFFFAOYSA-N 431.355 4.680 30 40 IJEB CC1(C)CC(=O)C2=C(C1)Nc1c(C(=O)Nc3ccc(F)cc3)cnn1[C@@H]2c1ccccc1 44859150 AUCRODUSRYPWJN-JOCHJYFZSA-N 430.483 4.933 30 40 IJEB CCCCCCCCNC(=S)Nc1cc(OCC)c(N2CCOCC2)cc1OCC 59663350 KLNSHTDFLUQGCV-UHFFFAOYSA-N 437.650 4.968 30 40 IJEB CCOc1cc(/C=N/c2ccc(OC)cc2)cc(I)c1OCC 113853373 HHRMFSABUCMQQA-UDWIEESQSA-N 425.266 4.848 30 40 IJEB C=CCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CCc1ccccc1 223065644 AWXQTSJGEWKTOI-SANMLTNESA-N 426.560 4.562 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1cccc(OCc2cccc3ccccc23)c1 409078447 IAVJNRYUDSYXOW-KQTZGURUSA-N 448.522 4.806 30 40 IJEB Cc1ccc(-n2c(C)cc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)c2C)nc1 409174386 RUHFGUBMMHWCGO-SRZZPIQSSA-N 428.517 4.906 30 40 IJEB O=C1/C(=C/c2ccc(Cl)cc2)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21 9419475 OYKQJGSVZXTACE-JAIQZWGSSA-N 430.840 4.863 30 40 IJEB O=C(Oc1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1)c1ccc(Cl)cc1 9763276 KXDDOLDKWMHQQA-WSDLNYQXSA-N 440.799 4.822 30 40 IJEB CCN(CC)c1ccc(/C=C2/S/C(=N/c3cccc(C(=O)OC(C)C)c3)NC2=O)cc1 13880159 SRAQRZRSSJOMJH-KGENOOAVSA-N 437.565 4.990 30 40 IJEB C=CCc1cc(C(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)cc(OC)c1OC 24465893 OXBKGTNRKYCNDF-UHFFFAOYSA-N 440.521 4.825 30 40 IJEB COc1ccc(Cl)cc1/N=C1/S[C@H](CC(=O)Nc2c(C)cc(C)cc2C)C(=O)N1C 101649796 LVRISRZUMWJQIC-RWUVGJFLSA-N 445.972 4.864 30 40 IJEB Cc1cc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)no1 102697555 JMEKKGMBZSPFDF-SELCWUDQSA-N 429.259 4.916 30 40 IJEB COCC/N=c1/scc(-c2ccc(Br)cc2)n1/N=C/c1ccc(F)cc1 103372124 QZVNYTZHPHWZKR-IADIKFADSA-N 434.334 4.548 30 40 IJEB CC(C)OCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc(F)c1 408702830 TYVIBMQLJDEUMU-HXUWFJFHSA-N 431.891 4.873 30 40 IJEB COc1cc(OC)c(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)cc1Br 408966467 OQEYXEPBYGOQPT-RQZCQDPDSA-N 433.327 4.666 30 40 IJEB C=CCc1cc(/C=C2/NC(=O)N(C)C2=O)cc(OCC)c1OCc1ccccc1Cl 409192575 FCRQRWOKSVXAQA-XDHOZWIPSA-N 426.900 4.569 30 40 IJEB COc1ccc(OC)c(/C=C2\Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)c1 2097043 YMFMIBLQCPOZPG-NFOYZZEQSA-N 428.440 4.939 30 40 IJEB biogenic CCCCN(CCCC)c1nc2ccccc2nc1[C@H](C#N)C(=O)NCc1ccccc1 2312886 PRAONMUTUSMNFK-NRFANRHFSA-N 429.568 4.960 30 40 IJEB COc1cc(OC)cc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)c1 8448669 DSGVPNDPCXMTBI-SMIHKQSGSA-N 441.531 4.720 30 40 IJEB biogenic,in-vitro N#Cc1ccccc1Sc1ccccc1C(=O)OCC(=O)NC12CC3CC(CC(C3)C1)C2 8774340 POTVBFJSNUDUDW-UHFFFAOYSA-N 446.572 4.951 30 40 IJEB aggregator CCOC(=O)COc1c(Cl)cc(/C=N/NCc2c(Cl)cccc2Cl)cc1OC 9197164 QUARTPSBPZGNJM-NUGSKGIGSA-N 445.730 4.721 30 40 IJEB COc1cc(/C=C2\S/C(=N\c3cc(C)cc(C)c3)NC2=O)cc(Br)c1OC 9311183 BSLBFZDXPNGGFF-YVLHZVERSA-N 447.354 4.975 30 40 IJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C/c2c(-c3ccccc3)[nH]c3ccccc23)nc1 9512324 LURWYYOGFAHXDM-YZSQISJMSA-N 447.564 4.706 30 40 IJEB O=C(NCc1ccc(C(F)(F)F)cc1)c1cnn(-c2ccccc2F)c1C(F)(F)F 13012031 HJPQPIIJRVEQRM-UHFFFAOYSA-N 431.311 4.979 30 40 IJEB C=CCNC(=O)[C@H](C)Sc1nc2sc(C)c(CC)c2c(=O)n1-c1cc(C)ccc1C 16936788 SMMYNWGCIWKODP-INIZCTEOSA-N 441.622 4.718 30 40 IJEB CC(C)c1ccc([C@@H]2C(C(=O)c3cc4ccccc4o3)=C(O)C(=O)N2CCN(C)C)cc1 20133288 DVVSCVSHEMUBDU-HSZRJFAPSA-N 432.520 4.696 30 40 IJEB C[C@H](NC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CN(C)CC2)c1ccccc1 20528345 WKMYSWNNSHHJGM-SFHVURJKSA-N 442.588 4.578 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2nccc(C(F)(F)F)n2)n(-c2ccccc2)c1C 22614679 NHVYXDXGMZINMZ-UHFFFAOYSA-N 431.443 4.505 30 40 IJEB CC(C)(C)C(=O)[C@@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12 35895308 MSPDTUAHYIXVPH-BHIFYINESA-N 426.476 4.737 30 40 IJEB COc1ccccc1N(CCC#N)C(=O)[C@H](C)N1CC=C(c2c[nH]c3ccccc23)CC1 89368959 DZCVSLOCAWIXSS-IBGZPJMESA-N 428.536 4.601 30 40 IJEB COc1ccc(NC(=O)[C@H]2CC(=O)N(C)/C(=N\c3cc(Cl)ccc3Cl)S2)cc1 96736624 PNNHVUIVGWFGBS-IHIJCHFRSA-N 438.336 4.592 30 40 IJEB COCc1c([N+](=O)[O-])c(/C=C/c2ccc(-c3ccccc3C(F)(F)F)o2)[nH]c(=O)c1C#N 108244941 GGIAPODSKRAUAH-SOFGYWHQSA-N 445.353 4.750 30 40 IJEB CCCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)O)cc3)N(CC)C2=O)cc1OC 409058633 UJJXGTBWICVBQV-ZSICUCBDSA-N 440.521 4.806 30 40 IJEB O=C(C1=C(O)C(=O)N(CCc2ccc(O)cc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 717785 IBRYPFLLEDXPQL-JOCHJYFZSA-N 433.891 4.867 30 40 IJEB CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(Cl)cc2)c2nc3ccccc3nc12 2246706 GCOVQLDRZBAYPV-MZJWZYIUSA-N 434.931 4.622 30 40 IJEB COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1ccccc1Br 6177482 COGCFMUGYKGCBL-UOXRKKOCSA-N 441.325 4.680 30 40 IJEB CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccc(O)c(Br)c2)C1=O 8395911 KGOHBNIEKZBZLI-WJDWOHSUSA-N 446.322 4.698 30 40 IJEB COc1ccc(C(=O)O/N=C(/c2ccc(OC)cc2)[C@H]2C[C@@H]2c2ccc3c(c2)OCO3)cc1 8857128 JZUFUKPTMPEVPI-MHJWJMQMSA-N 445.471 4.797 30 40 IJEB C=CCOc1ccc(/C=C2\S/C(=N/c3ccc(C(=O)O)cc3)N(C)C2=O)cc1Cl 100938846 BJEGTEGNXVFPCR-LMCHCYRTSA-N 428.897 4.837 30 40 IJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@H]2CCCO2)cc1 102882917 BNKGMXORMSBJJE-WMZGQSCCSA-N 425.912 4.503 30 40 IJEB CCOc1ccc(/C=C2/SC(=Nc3ccc([N+](=O)[O-])cc3Cl)NC2=O)cc1OC 408752409 GYOZZYPPXFRRQC-RQZCQDPDSA-N 433.873 4.547 30 40 IJEB CC[C@H](C)Oc1c(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cccc1OC 409298206 YQXCGFURMGEBMV-ZDUSSCGKSA-N 444.329 4.536 30 40 IJEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)c(O)c([N+](=O)[O-])c1 409299418 ZSONXHMDUQTNDK-UHFFFAOYSA-N 426.860 4.594 30 40 IJEB CC1(C)Cc2c(sc3nc(C4CCCCC4)n(/N=C/N4CCCCC4)c(=O)c23)CO1 2268110 BJYQKVKGMVYTNU-BUVRLJJBSA-N 428.602 4.634 30 40 IJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(-c2ccccc2)cc1 2754627 PDBMGXVWENGVMT-RUZDIDTESA-N 431.532 4.901 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccccc2OC)cc1 9328507 LVVLFUAAMHPBQR-QFIPXVFZSA-N 448.475 4.563 30 40 IJEB CCOc1ccc([C@@H]2C3=C(C[C@@H](c4ccco4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1 19640091 IBGBIGHQDNOMQT-BFUOFWGJSA-N 444.413 4.704 30 40 IJEB O=C(CN1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccco1)NCCc1ccccc1 21721950 NWRFTIDYKHLPRF-HHHXNRCGSA-N 441.531 4.619 30 40 IJEB N#Cc1ccccc1-c1ccc(COC(=O)CCC(=O)c2ccc3c(c2)OCCO3)cc1 23401000 IBKZUABSLGXSMI-UHFFFAOYSA-N 427.456 4.703 30 40 IJEB CC(C)(C)c1csc(N2N=C(c3ccc([N+](=O)[O-])cc3)/C(=N\Nc3ccccc3)C2=O)n1 100074957 AZLVXEGOHGIYKZ-NCELDCMTSA-N 448.508 4.568 30 40 IJEB CCCOc1cccc([C@H]2/C(=C(\O)c3ccc(C)cc3)C(=O)C(=O)N2Cc2cccnc2)c1 102933381 YQRGWDXYTJCPNT-NXLSWJSLSA-N 442.515 4.801 30 40 IJEB N#Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@@H](C4=C(c4ccccc4)c4ccccc4)[C@H]3C2=O)cc1 408728476 NEGYCLIHNPXGET-KEKSMWEKSA-N 428.491 4.982 30 40 IJEB COc1ccc([N+](=O)[O-])cc1/N=C\c1ccc(OCc2cccc(C(=O)O)c2)c(OC)c1 408818421 PSIGDFYPDKDJKG-CFRMEGHHSA-N 436.420 4.640 30 40 IJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(Nc3c(F)cccc3F)C[C@H]1C)C2=O 524731447 YFKTYKJHPJIPJJ-STFLBKPXSA-N 449.837 4.554 30 40 IJEB biogenic Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2cccc(O)c2)c1 702442 QKNRZQAHHNEWLI-XMMPIXPASA-N 427.500 4.830 30 40 IJEB Cc1c(Br)c(C(F)F)nn1[C@H](C)C(=O)Nc1sc2c(c1C#N)CCCC2 2782336 CCDVCYPGCUXLST-SECBINFHSA-N 443.317 4.903 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1cccc(OC)c1 9307376 MVHSSMNHGWIURX-UHFFFAOYSA-N 428.945 4.832 30 40 IJEB C=CCSc1nnc(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)s1 9883760 OCSZWUSTSQBQQT-UHFFFAOYSA-N 425.564 4.983 30 40 IJEB Cc1cc2c(c(SCC(=O)c3ccccc3)n1)C(=O)O/C2=C\c1c(C)[nH]c(C#N)c1C 12446958 DKPVJPAJLUIXJQ-FBHDLOMBSA-N 429.501 4.850 30 40 IJEB C[C@@H]1CN(Cc2csc(/N=C(\O)COc3ccc(Cl)cc3Cl)n2)C[C@@H](C)O1 14121416 PMPJYKUYFWDNJA-VXGBXAGGSA-N 430.357 4.726 30 40 IJEB COc1ccc(CN/N=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1OC 20196624 HLRGPIACLQVDPK-JFLMPSFJSA-N 444.491 4.739 30 40 IJEB CC/N=C1\S/C(=C\c2cc(OCC)c(O)c(Cl)c2Br)C(=O)N1CC 35401070 NCXDPZQEQOSEOE-OLXGEXDQSA-N 433.755 4.519 30 40 IJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccccc3F)ccc2O1 102735374 STAWKSGLCMVKCJ-SOIUSXPSSA-N 443.474 4.771 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nc(C)c(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 102873808 GLJLHVDEHIQVLJ-LFVOPCPISA-N 449.488 4.603 30 40 IJEB C=CCOc1ccccc1/C=C1\SC(=O)N(Cc2cc3c(cc2Cl)OCO3)C1=O 408533205 QAYKPOFNQXBUIW-OCKHKDLRSA-N 429.881 4.870 30 40 IJEB C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)cc1 408700066 ANNQNNOOYPMCEH-UHFFFAOYSA-N 448.972 4.722 30 40 IJEB Cc1cc(/N=C\c2cc(Br)c(I)o2)cc([N+](=O)[O-])c1C 408853501 OTYGEZRMWMDXON-SOFYXZRVSA-N 449.042 4.922 30 40 IJEB CCOc1c(Br)cc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC 409039221 QXRWOWKSYJPCGV-HCDFXORVSA-N 441.141 4.570 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccccc2-c2ccccc2)nnc1-c1ccncc1 2378504 LFJLNHBVEOESGS-UHFFFAOYSA-N 427.533 4.924 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccccc2F)c(C)c1 6089782 HOEODLNKJVUQIM-QFIPXVFZSA-N 432.451 4.711 30 40 IJEB COc1ccc(OC)c([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)c1 6924630 UHYVJXSFCNTXSO-JOCHJYFZSA-N 448.548 4.610 30 40 IJEB C=CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccc(Br)c3)ccc21 8958769 SQWCNTOECYDPEP-UHFFFAOYSA-N 429.314 4.639 30 40 IJEB O=C(/C(=C(/S)Nc1ccc(OC(F)F)cc1)[n+]1ccccc1)c1ccc([N+](=O)[O-])cc1 9403870 PYMYRZUXVUDNKB-UHFFFAOYSA-O 444.439 4.535 30 40 IJEB CCOc1cc(/C=N/Nc2nc(C)c(C)s2)ccc1OC(=O)c1ccccc1OC 10001726 FGBOKSQKDMEXFX-YDZHTSKRSA-N 425.510 4.832 30 40 IJEB CSc1ccc([C@@H]2C(C(=O)Nc3cccc(C)n3)=C(C)NC3=C2C(=O)C[C@@H](C)C3)cc1 13567229 QFUJXTXKXMSJCR-LFVRLGFBSA-N 433.577 4.965 30 40 IJEB COc1cc(/C=C/C(=O)c2ccc(C#N)cc2)ccc1OS(=O)(=O)c1ccc(C)cc1 16406039 SLBIPYHPHKORSW-NTUHNPAUSA-N 433.485 4.539 30 40 IJEB O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cccc(Br)c1)n1ncnc1N2 18197388 SMVIZPHPFXYLIN-XIKOKIGWSA-N 427.327 4.518 30 40 IJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(C)=O)[C@H]3c3ccc(C(C)C)cc3)c2c1 35164833 ZDMVOIYWMZPOKH-XMMPIXPASA-N 432.520 4.827 30 40 IJEB COc1ccc(/N=C/c2ccc(CNC(=O)C(=O)Nc3ccc(Cl)c(Cl)c3)o2)cc1 408869035 OWEZTHGRPSFQBU-BHGWPJFGSA-N 446.290 4.601 30 40 IJEB CCOc1cc(/C=C2\SC(=Nc3ccc(Cl)cc3C)NC2=O)ccc1OCC#N 408879204 BFKXMFWUTMTDMX-UNOMPAQXSA-N 427.913 4.841 30 40 IJEB O=C1CSC(=S)N1/N=C\c1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 409328520 WXSGBIUUVXESER-WNFQYIGGSA-N 441.412 4.600 30 40 IJEB Cc1cc2nc3s/c(=C\c4ccc(OCc5ccccc5C#N)cc4)c(=O)n3c2cc1C 409393140 PEUTWAUVPPORNI-CFRMEGHHSA-N 437.524 4.524 30 40 IJEB N#Cc1ccc(NC(=O)CSc2nc3c(c(C(F)(F)F)n2)CCc2ccccc2-3)cc1 885281 BVPRTIAHVWEJLU-UHFFFAOYSA-N 440.450 4.863 30 40 IJEB CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc12 2377058 DPKHBMHMGVBZPB-WKULSOCRSA-N 442.567 4.948 30 40 IJEB C[C@@H]1CCc2c(sc3ncnc(SCC(=O)N(CCC#N)c4ccc(F)cc4)c23)C1 3430558 JCAWDMSLNSXCDA-CQSZACIVSA-N 440.569 4.994 30 40 IJEB C=CCOc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(N3CCOCC3)cc2)cc1 8993527 ACNMSULGUPGPJB-SANMLTNESA-N 441.531 4.859 30 40 IJEB C=CCc1ccccc1OCCSc1nc2ccccc2n1CC(=O)N1CCCCC1 12062274 AKCVIOVBUMOQLU-UHFFFAOYSA-N 435.593 4.948 30 40 IJEB Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)Nc4ccc(C#N)cc4)cc3N2)cc1 13387902 WYIAYQMXECAGGE-PKOBYXMFSA-N 425.414 4.976 30 40 IJEB CCOc1ccc(/C=C2\Oc3cc(OCC(=O)OCc4ccccc4)ccc3C2=O)cc1 13655475 OHZCUCTYOARIOS-OYKKKHCWSA-N 430.456 4.824 30 40 IJEB COc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc(OC)cc3)n2)cc1 15133385 ODZWDSQNOVULEB-PCLIKHOPSA-N 441.495 4.822 30 40 IJEB CC(=O)c1ccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1 16974210 ZTJRVIFSNBBKQC-UHFFFAOYSA-O 429.327 4.537 30 40 IJEB COc1ccc(/C=C2\S/C(=N/Cc3cc(C)cc(C)c3)NC2=O)cc1Br 83317863 NJQJXBSTHNFDDT-ZDLGFXPLSA-N 431.355 4.835 30 40 IJEB C[C@H](O/N=C(/N)c1cccnc1Oc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1 97571319 AFLGTEBXYDODDU-AWEZNQCLSA-N 444.413 4.557 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(Cl)cc2)cc1C 102713081 ZOGNAWSSXYUINL-NHFXJNLRSA-N 438.867 4.580 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccccc1OCc1cccc2ccccc12 409145010 MLGOEQXUJBNOLS-DBURAXOPSA-N 436.511 4.950 30 40 IJEB CCOc1cccc(C=Nn2c(C(C)(C)C)nc3ccc(Br)cc3c2=O)c1 409283007 PVMJRGPVEDHJNS-UHFFFAOYSA-N 428.330 4.737 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(Br)cc1 1531234270 SPEZOBBGXBMSKH-SRZZPIQSSA-N 449.146 4.756 30 40 IJEB CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2cc(C)n(C3CC3)c2C)C1=O 8430206 QSGMAAFAVLXJHA-MOSHPQCFSA-N 438.549 4.992 30 40 IJEB N#Cc1ccccc1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1Cl 14161399 LTLRBUNUDHUPRE-UHFFFAOYSA-N 446.919 4.642 30 40 IJEB N#Cc1nc(Cc2cccc3ccccc23)oc1NC[C@H](c1cccs1)N1CCOCC1 27794009 JZDHVNLTTNWQCU-JOCHJYFZSA-N 444.560 4.837 30 40 IJEB C=CCn1c(SCc2nccn2C(F)F)nnc1-c1ccc(Br)cc1 30762674 UEAIEPABDDIUNK-UHFFFAOYSA-N 426.290 4.778 30 40 IJEB O=C1N/C(=N/c2ccccc2)S/C1=C\c1ccccc1OCc1ccc(C(=O)O)cc1 34760039 MFTJFSPFSZMXBO-STZFKDTASA-N 430.485 4.855 30 40 IJEB COc1cccc(C(=O)C2=C(O)C(=O)N(CCCOC(C)C)[C@@H]2c2ccc(Cl)cc2)c1 78547194 GGKIZWCLEMSQFU-OAQYLSRUSA-N 443.927 4.742 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3cc(C)cc(C)c3)cc2)SC1=S 408573173 IRLWXVKVIFZLOV-MOSHPQCFSA-N 438.574 4.708 30 40 IJEB O=[N+]([O-])c1ccc(O)c(/C=N/c2c(-c3ccco3)nc3ccc(Br)cn23)c1 408721577 UUHJMURSCYJMOW-AWQFTUOYSA-N 427.214 4.721 30 40 IJEB C#CCOc1c(Br)cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1Br 409052838 AWWDMQQWIOYOQV-VXLYETTFSA-N 438.075 4.882 30 40 IJEB CC(C)C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1C(=O)c2ccccc2C1=O 2301737 VLDWNBFZFIMHAA-IBGZPJMESA-N 435.549 4.538 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(N(CC)CC)cc2)nnc1-c1ccc(F)cc1 2349638 ZPSGRWNTTCKNQI-UHFFFAOYSA-N 439.560 4.847 30 40 IJEB COc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccccc3)sc2c1 9240778 OPLDPZJJOJFXAC-LJQANCHMSA-N 432.457 4.681 30 40 IJEB COc1ccc(/C=N/N=C2/S[C@@H](C)C(=O)N2Cc2cccc3ccccc23)c(OC)c1 9379729 OETNOTIVCRANGB-HOXQQGNQSA-N 433.533 4.711 30 40 IJEB C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CC=C(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2 12885716 QCNKAZWHIYYSCC-FAXZPQNASA-N 441.999 4.956 30 40 IJEB biogenic COc1ccc(/C=N/N2C(=O)CSC2=S)cc1COc1c(Cl)cccc1Cl 13961178 VADODEXAKWEEKK-ODCIPOBUSA-N 441.361 4.775 30 40 IJEB C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@@H]1c1ccc(OCC)c(OCC)c1 20672260 UVJJXUOUMGDDJC-HSZRJFAPSA-N 433.508 4.852 30 40 IJEB CCOc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)o1 21545604 YLAQKHOGWSZQAA-UHFFFAOYSA-N 440.550 4.678 30 40 IJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc(OC(C)C)cc3)C(=O)C(=O)N2Cc2cccnc2)cc1 102368701 LCUMJTPPJIWSNP-NXLSWJSLSA-N 442.515 4.799 30 40 IJEB C=CCOc1ccc([C@H](c2c[nH]c3ccccc23)C2C(=O)OC(C)(C)OC2=O)cc1Cl 409117324 ODZCTSMSRZMOOM-HXUWFJFHSA-N 439.895 4.970 30 40 IJEB CN(C)c1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409402415 FDBHCGISMXMFBD-UHFFFAOYSA-N 447.336 4.774 30 40 IJEB CCCCCCCCCNC(=O)C[C@H](c1ccc(O)c(OC)c1)c1oc(C)cc(=O)c1O 524730581 NXXXREPRAMGAFO-LJQANCHMSA-N 445.556 4.757 30 40 IJEB biogenic CC(C)(C)c1ccc(C(=O)/C(=C(/S)NCc2ccc3c(c2)OCO3)[n+]2ccccc2)cc1 3289380 IKEDLFRJUUATJH-UHFFFAOYSA-O 447.580 4.729 30 40 IJEB CC(C)Cn1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nc2ccc(Cl)cc2c1=O 9091528 BICLRNPRBHRCAS-OAHLLOKOSA-N 447.004 4.529 30 40 IJEB CCOc1cccc(/C=C2\S/C(=N/c3ccc(Br)cc3)N(C)C2=O)c1O 9295905 KWTSHTBNADJRML-DDRRTAJHSA-N 433.327 4.787 30 40 IJEB Sc1nnc(-c2ccccn2)n1/N=C/c1ccc(-c2ccccc2Br)o1 12485536 AJZBXIIATNETGK-SRZZPIQSSA-N 426.299 4.534 30 40 IJEB C=CCN(C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1)c1nc2c(s1)CCCC2 21321235 FKIVUGGDRHOBPO-KRWDZBQOSA-N 444.000 4.747 30 40 IJEB Clc1cccc(/C=N\Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1Cl 34869769 AVYUKXLHRTUDIV-UCQKPKSFSA-N 434.375 4.605 30 40 IJEB CCN(CC)S(=O)(=O)c1ccc(N/N=C(/C)c2cccc3ccccc23)c([N+](=O)[O-])c1 96398886 BMWJXYAWUYNPCY-KQWNVCNZSA-N 440.525 4.615 30 40 IJEB N#C[C@](F)(Br)C(F)(F)[C@@](F)(Br)[C@](F)(Cl)C(F)(F)F 100928773 UYAKDDDHGRMLKH-BXXZVTAOSA-N 433.318 4.734 30 40 IJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nccs2)cc1 102623609 KAQMBPBZAUZKEA-YHSLPNTHSA-N 446.528 4.655 30 40 IJEB C=CC/N=c1/scc(-c2ccc(OC(F)F)cc2)n1/N=C/c1ccc(O)c(OCC)c1 103371459 NNFLJVBGXFBYFI-KCZJJMMHSA-N 445.491 4.891 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)c1 408611381 UEBJNMSGMMHEJN-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2ccc(Cl)cc2Cl)c1 409146036 PXDWAAVWMBCFMI-DQCSXVQWSA-N 441.314 4.713 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)N2c3ccccc3C[C@@H]2C)nc2cc(Cl)ccc2c1=O 9085560 KRWNISMIMDJVKC-LSDHHAIUSA-N 439.968 4.694 30 40 IJEB C=CCN(c1ccc(Br)c(Cl)c1)S(=O)(=O)c1ccc(OCC)cc1 224601871 NNRSPFCJKNNTMS-UHFFFAOYSA-N 430.751 4.883 30 40 IJEB C=CCN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(OC)c(OC)c1 224810659 JGKOGRDJOHEEJG-UHFFFAOYSA-N 435.851 4.757 30 40 IJEB C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccccc1Cl 409229176 KUKBOQMNPSVLLV-DEDYPNTBSA-N 440.927 4.959 30 40 IJEB COc1ccc([C@@H]2[C@@H](C(=O)C(C)(C)C)N3c4ccccc4C=C[C@@H]3C2(C#N)C#N)cc1OC 1057961 FUZAFQYOSQBOQA-SMIHKQSGSA-N 441.531 4.720 30 40 IJEB CCOc1ccc(-c2c(C#N)c(N)nc(SCC(=O)c3ccc(C)cc3)c2C#N)cc1 20025954 LRAFXZVWLVDGHT-UHFFFAOYSA-N 428.517 4.756 30 40 IJEB C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)C(C)(C)NC(C)(C)C4)c1cccs1 25326148 NVZRMHKOAMYBRS-BRJLIKDPSA-N 440.598 4.501 30 40 IJEB COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(NC(=O)c3cccs3)cc1)=C2 62001356 LSXZXXAECBFPOE-UHFFFAOYSA-N 448.544 4.729 30 40 IJEB biogenic CCOc1cc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)ccc1OC 409288777 BXGDBDPLKXJUQF-UHFFFAOYSA-N 444.329 4.572 30 40 IJEB C#CCn1cc(/C=N/n2c(CCC)nc3ccc(Br)cc3c2=O)c2ccccc21 1531303403 HWDUYZLAIKCBSL-AFUMVMLFSA-N 447.336 4.582 30 40 IJEB CCOC(=O)C1=NN(c2ccccc2)[C@]2(S1)SC(C(C)=O)=C(C)N2c1ccccc1 1834062 QFJOUTDTNUBBFA-QFIPXVFZSA-N 439.562 4.802 30 40 IJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@H](c3ccccc3)C(=O)N2c2ccccc2)cc1 8834244 DTDBNDHVRRVYPP-VANSDEMISA-N 436.558 4.815 30 40 IJEB Cc1csc([C@H](C#N)C(=O)COC(=O)CSc2cccc3cccc(Cl)c23)n1 9244961 SSUVTBSYVRVQAI-CQSZACIVSA-N 430.938 4.770 30 40 IJEB CCn1c(SCC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCCC2)nnc1C1CC1 9593653 WEBWKULXHIUWQS-UHFFFAOYSA-N 426.590 4.701 30 40 IJEB CCCOc1ccc(N2C(=O)C[C@H](S/C(=N/c3ccc(C)c(Cl)c3)NC)C2=O)cc1 18175364 FDFHIPUMURZBEG-IBGZPJMESA-N 445.972 4.709 30 40 IJEB CCOCc1c(C(=O)[C@H](C#N)c2nc3sc4c(c3c(=O)[nH]2)CCCC4)oc2ccccc12 40150566 AQALRFNAFMVSFU-HNNXBMFYSA-N 447.516 4.636 30 40 IJEB CCOC(=O)/C=C1\CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CCC1=O 65748363 RAOJUCCEQKKMBR-LSDHQDQOSA-N 425.528 4.743 30 40 IJEB in-vitro COc1ccccc1[C@H]1/C(=C(\O)c2ccc3ccccc3c2)C(=O)C(=O)N1c1cc(C)on1 102727496 WQHCTEIBJMKBRV-AYWGPLOBSA-N 440.455 4.771 30 40 IJEB Cc1c(Cl)cccc1N=C1NC(=O)/C(=C/c2ccc(I)o2)S1 408738997 QZTHFUGXAMVSGV-GHXNOFRVSA-N 444.681 4.738 30 40 IJEB COc1ccc(N=C2NC(=O)/C(=C\c3cc(Cl)c(O)c(Br)c3)S2)cc1 408968056 ZENGUQHIGIXOAV-RIYZIHGNSA-N 439.718 4.708 30 40 IJEB C=CCN(C(=O)CSc1nc(C)cc(C)n1)c1nc(-c2ccc(OC)cc2)c(C)s1 3310827 UMYCWIGNQDBWHW-UHFFFAOYSA-N 440.594 4.845 30 40 IJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc(Br)c2)no1 8996859 NCDOHHNUURSUIC-MRXNPFEDSA-N 445.294 4.590 30 40 IJEB COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nc(C)c(C)s2)cc1 9176056 FAARKKYYBRXDSR-LJQANCHMSA-N 438.480 4.691 30 40 IJEB CC(C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@@H]2c1ccc(Br)cc1 17113598 QIAOOGSJVIGZEX-HNNXBMFYSA-N 446.370 4.597 30 40 IJEB C=CCN/C(S)=C(/C(=O)c1ccc(Br)cc1)[n+]1ccc(C(C)(C)C)cc1 21841976 MAZBCYRRGMRXAF-UHFFFAOYSA-O 432.407 4.749 30 40 IJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(C)cc2)[C@@H]1c1cccc(Oc2ccccc2)c1 102798588 LWTXCJQENKKRSM-NXLSWJSLSA-N 443.499 4.855 30 40 IJEB C#CCOc1c(Br)cc(Br)cc1CNc1ccc([N+](=O)[O-])cc1 408609112 OBJLKBBEHFKUMZ-UHFFFAOYSA-N 440.091 4.744 30 40 IJEB CCCC[C@@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O 8828114 AOURTMNYYPXGMZ-BQOWYSNXSA-N 428.988 4.785 30 40 IJEB CC(C)c1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1 9275760 NVXOZJGJEZJESP-ZHHPLPSFSA-N 432.520 4.540 30 40 IJEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cccc(Cl)c3)S2)cc1 13423993 WJRHRLXBBMSZJL-YQMDHOPXSA-N 431.945 4.719 30 40 IJEB CCCSc1nc(=O)c2c([nH]1)NC1=C(C(=O)CCC1)[C@H]2c1ccc(Br)cc1 17287202 PIVWLZMZYKTSPB-OAHLLOKOSA-N 446.370 4.599 30 40 IJEB CCCC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(OC)cc2)C1=O 36093499 OILSGAYRKYESQE-MJHJUBQXSA-N 440.525 4.628 30 40 IJEB Cc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1ccc(Cl)cc1Cl 408592474 YJNYNOGRFTZZAL-QYRXPAGLSA-N 442.346 4.932 30 40 IJEB CCOc1cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc(Br)c1OC 408897473 NEROYKAGVBNPMQ-UHFFFAOYSA-N 447.325 4.984 30 40 IJEB COc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1Br 409401153 CHYUSIZBRGCNOQ-UHFFFAOYSA-N 434.293 4.717 30 40 IJEB Cc1ccc(-n2cnc3c(c2=O)c2nc4ccccc4nc2n3/N=C/c2cccs2)cc1 2400591 IEPQEPXWGFDWKR-LGJNPRDNSA-N 436.500 4.536 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3C[C@H]12 61992913 ZXKJZOJZCOHWGC-BBPVLXATSA-N 429.004 4.776 30 40 IJEB biogenic Cc1ccc(/C(O)=C2\C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(OC(C)C)cc2)cc1 102374153 GNTVPVSPQKKLNQ-NXLSWJSLSA-N 442.515 4.799 30 40 IJEB C=CCOc1ccccc1C=Nn1c(CCCC)nc2ccc(Br)cc2c1=O 409313111 BLRBUQQDJTUXPQ-UHFFFAOYSA-N 440.341 4.949 30 40 IJEB C[C@H](C(=O)O)n1cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)c2ccccc21 1531384214 FIRBYGWONPBYEB-VSWHYLHOSA-N 436.471 4.546 30 40 IJEB CCOC(=O)c1ccc(/N=C2\NC(=S)N(c3cccc(OC)c3)C23CCCCC3)cc1 1408260 JPIHNBIIMJVSDM-UHFFFAOYSA-N 437.565 5.000 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccc2ccccc2n1 2911445 PWSXNRHBDAKCKM-UHFFFAOYSA-N 445.548 4.809 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(C)c2)nc2scc(-c3ccco3)c2c1=O 3253438 PEFNCRTUVHHKPN-UHFFFAOYSA-N 437.546 4.943 30 40 IJEB O=C(O)c1ccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)cc1 8985043 NAUVHQRCTDAYDB-ZLWNKQBNSA-N 445.500 4.550 30 40 IJEB CCSC1(SCC)N=C(N)[C@@]2(C#N)[C@H](c3ccccc3)NC3=C(CCCC3)[C@]12C#N 9046393 DBPSOLXCJHKVCD-NNWRFLSQSA-N 437.638 4.710 30 40 IJEB C#CCOc1ccc([C@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1OC 15108194 LSAFTZQBCMMEOL-MRXNPFEDSA-N 433.485 4.608 30 40 IJEB O=c1c2ccccc2nc(-c2ccccc2)n1/N=C/c1cccn1-c1ccc([N+](=O)[O-])cc1 33736524 FKHJZBJNPUQSTL-YZSQISJMSA-N 435.443 4.645 30 40 IJEB O=C1C[C@@H](c2ccccc2)CC(Nc2ccccc2C(=O)O)=C1I 33749726 XNJIWPLUEHLKNY-ZDUSSCGKSA-N 433.245 4.590 30 40 IJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc2ccccc2c1 101191452 AXVPQVCUDGDYAL-UHFFFAOYSA-N 444.560 4.948 30 40 IJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(Cl)c(Cl)c2)s1 102864675 PLXPWIJZJDTBTF-IBOXJLQUSA-N 446.315 4.780 30 40 IJEB COc1cc(/C=C2\S/C(=N\c3ccc(Cl)cc3Cl)NC2=O)cc(OC)c1OC 2222838 WUZINFAGZLDMHM-PXNMLYILSA-N 439.320 4.911 30 40 IJEB Cc1ccccc1-c1nnc(SCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)n1C 2634279 QHICKRBFOWWBET-ZDUSSCGKSA-N 437.594 4.579 30 40 IJEB COc1cc(/C=N/Nc2nc(C)cc(C)n2)ccc1OCc1ccc(Br)cc1 6163259 UJFCTSQDGGIKPD-FSJBWODESA-N 441.329 4.890 30 40 IJEB O=C1NC=NC(c2ccccc2)=C(/N=C\Nc2ccccc2)N1c1ccc([N+](=O)[O-])cc1 8780899 RXOUPBXASCJNBK-UHFFFAOYSA-N 426.436 4.619 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1 9046303 GAHZMYRYLSJDMJ-QHCPKHFHSA-N 446.478 4.788 30 40 IJEB COc1cc(/C=N/N2CCN(Cc3ccc(C)cc3)CC2)ccc1OCc1ccccc1 20191283 JNRXJPOTHGUAMY-TURZUDJPSA-N 429.564 4.734 30 40 IJEB Cc1cc(C)cc(/N=C2/NC(=O)/C(=C\c3cc(Br)c(O)c([N+](=O)[O-])c3)S2)c1 32916771 QINHDLJJDWNTFM-OVCLIPMQSA-N 448.298 4.571 30 40 IJEB COc1cccc(OCc2nc(SCc3cccc4ccccc34)nc(N)c2C#N)c1 223693800 GJAMUJIEPDCQBQ-UHFFFAOYSA-N 428.517 4.964 30 40 IJEB C=CCN(c1cc([N+](=O)[O-])ccc1C)S(=O)(=O)c1ccc(OC)c(Cl)c1Cl 224627265 YUJFGRQEHLMXDH-UHFFFAOYSA-N 431.297 4.600 30 40 IJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)c(C)n1-c1cc(Cl)ccc1Cl 408592154 XVRRLJJIRRMLJG-DQCSXVQWSA-N 442.346 4.932 30 40 IJEB CCOc1cc(OCC)c(/C=N/c2ccc(N3CCOCC3)cc2)cc1Br 408931181 ICBTVSFVQJRSIP-HZHRSRAPSA-N 433.346 4.834 30 40 IJEB O=C(COc1ccc(/C=N\c2ccc(O)c(C(=O)O)c2)cc1Cl)Nc1ccccc1F 409378588 QFMXPUVNIVWZLC-GATIEOLUSA-N 442.830 4.651 30 40 IJEB ON=C1c2cc(OCCN3CCCCC3)ccc2-c2ccc(OCCN3CCCCC3)cc21 1500287 DFKUDGSHKQMFLA-UHFFFAOYSA-N 449.595 4.623 30 40 IJEB O=C(/C=C/c1ccco1)C[C@]1(O)C(=O)N(Cc2ccc(Cl)cc2)c2ccc(Cl)cc21 8922934 STAQIVISCRLDLB-UPWIVDSGSA-N 442.298 4.993 30 40 IJEB Cc1sc2ncn(CC(=O)Nc3ccccc3SCC#N)c(=O)c2c1-c1ccccc1 9316116 ZUPSNPFTBYHDJL-UHFFFAOYSA-N 446.557 4.688 30 40 IJEB CCn1nc(C(=O)N2CCCS/C2=N\c2ccccc2C(C)C)c2ccccc2c1=O 9715639 MHHAFLVGNRCYCT-IZHYLOQSSA-N 434.565 4.807 30 40 IJEB C[C@@H](Sc1nnc(-c2ccc(Cl)cc2)n1C)C(=O)Nc1ccc(C#N)c(Cl)c1 16731904 NUWSWVZKLNZAAN-LLVKDONJSA-N 432.336 4.780 30 40 IJEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2nc3ccc(F)cc3s2)n1 24284639 YYZHPQQJVXYHMM-UHFFFAOYSA-N 426.420 4.760 30 40 IJEB C=CCOc1c(Br)cc(/C=N\OCC(=O)Nc2ccc(C)cc2)cc1OCC 33551684 VTDXRGUOPLCGMN-QRVIBDJDSA-N 447.329 4.710 30 40 IJEB C/C(=N\N1C(=O)CN(Cc2ccccc2)[C@H]1c1sccc1C)c1ccc([N+](=O)[O-])cc1 59959565 VOWVBVPSKWYRCF-WDRHXJDGSA-N 434.521 4.732 30 40 IJEB CCc1ccc([C@H]2/C(=C(\O)c3ccc(Cl)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 102882913 BNKGMXORMSBJJE-ZTIZWFJRSA-N 425.912 4.503 30 40 IJEB CC1(C)C[C@@]2(C)CC3=C(C(=O)/C(=N/NC(=S)Nc4ccccc4)C(C)(C)C3)[C@@](O)(C1)C2 103750321 LURVMUUMTGQCDG-HEKMFBHZSA-N 439.625 4.976 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(Cl)cc2)SC1=S 408577448 SOXWLCXAIRDYPI-PDGQHHTCSA-N 444.965 4.745 30 40 IJEB CCOC(=O)c1cccc(/N=C\c2cc(Br)c(I)o2)c1 408953076 OHIXPIHYKRQWHJ-IUXPMGMMSA-N 448.054 4.574 30 40 IJEB O=[N+]([O-])c1ccc(COc2ccccc2/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1 409049730 ZUYAOMICZBJKMN-MWYAZZEHSA-N 439.287 4.888 30 40 IJEB O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2ccc(C(=O)O)cc2)c(Cl)c1 409091872 SUINDNMTHPXQDQ-UNOMPAQXSA-N 433.847 4.962 30 40 IJEB C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCc3ccccc3F)c(OCC)c2)C1=O 409133307 QCWWRYWNKJHQQI-WOJGMQOQSA-N 430.863 4.536 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccccc1[N+](=O)[O-] 1202307 REMCRWXOWODPEW-SBUREZEXSA-N 432.476 4.520 30 40 IJEB C=CCC(CC=C)(CNC(=O)C(=O)NCC1(c2ccccc2)CCCC1)c1ccccc1 4545373 SVSYFILAGNNBJI-UHFFFAOYSA-N 430.592 4.821 30 40 IJEB CNC(=O)CN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(SC)cc1 9483323 YOBJGPXWDOSCKD-XMMPIXPASA-N 435.593 4.771 30 40 IJEB C=CCN(Cc1cc(C(C)=O)ccc1OC)S(=O)(=O)c1ccc(Cl)c(Cl)c1 9491407 AQFZOBHMHTYBID-UHFFFAOYSA-N 428.337 4.582 30 40 IJEB Cc1ccc(C[C@@H]2S/C(=N/N=C/c3cccnc3)N(Cc3ccco3)C2=O)cc1Cl 12195201 TURXOVJGPCFSID-PQSQLZRBSA-N 438.940 4.713 30 40 IJEB CCc1ccc(S(=O)(=O)/N=C2/S[C@H](c3ccccc3)C(=O)N2C2CCCCC2)cc1 16754820 WBDXDKZAVSHLNU-VANSDEMISA-N 442.606 4.943 30 40 IJEB CC(C)Oc1ccc(/C(O)=C2\C(=O)C(=O)N(c3nccs3)[C@@H]2c2ccccc2F)cc1 102369108 IAUQXWDJDFJBGH-LFVOPCPISA-N 438.480 4.696 30 40 IJEB COCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1cccc2ccccc12 102515153 RHVYBLOTRIPGQI-HOGKFDNTSA-N 435.907 4.951 30 40 IJEB C=CCNC(=O)[C@@H](c1ccccc1)N(Cc1ccc(OC)cc1)C(=O)CCc1ccccc1 223562535 MVMDCQDBORNOFF-HHHXNRCGSA-N 442.559 4.700 30 40 IJEB CC(C)COc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCCCC2)[nH]1 408598781 BCABEPOFIAZEHQ-YZSQISJMSA-N 445.571 4.508 30 40 IJEB CCN1C(=O)/C(=N/c2sc3c(c2C(=O)Nc2cccnc2)CCCC3)c2ccccc21 409143747 HIPKKECCYVWERF-SZXQPVLSSA-N 430.533 4.762 30 40 IJEB C=CCOc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9232469 OTWODKPGAFAEAI-XMMPIXPASA-N 440.499 4.733 30 40 IJEB C=CCN1C(=O)c2[nH]nc(-c3c(C)cc(C)cc3O)c2[C@@H]1c1ccc(OCC)c(OC)c1 20868180 OPWPDOOEIVWQHY-DEOSSOPVSA-N 433.508 4.538 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Br)c2)cc1 934484 HZFCUCKSSCESRH-HXUWFJFHSA-N 449.304 4.935 30 40 IJEB COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1cccc2ccccc12 2801874 QLXMIZBXDBVYLJ-YZSQISJMSA-N 446.528 4.740 30 40 IJEB Cc1ccc(S(=O)(=O)/N=C2/S[C@@H](c3ccccc3)C(=O)N2C2CCCCC2)cc1 8833978 IEERNCKXKQHGNI-UTTYWZDOSA-N 428.579 4.689 30 40 IJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(OCC(=O)OC(C)(C)C)c3C)C1=O)cn2C 9422213 AJUUOGVSOGVJGS-SSDVNMTOSA-N 449.503 4.832 30 40 IJEB C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(CCc4ccccc4)[C@H]3c3cccs3)ccc2O1 9454441 OWJNJDNSZDZKDL-MWTRTKDXSA-N 445.540 4.893 30 40 IJEB CC(C)Sc1nc(=O)c2c([nH]1)NC1=C(C(=O)CC(C)(C)C1)[C@@H]2c1ccc(N(C)C)cc1 9524325 OHWQMJYNIWKMCR-SFHVURJKSA-N 438.597 4.537 30 40 IJEB Cc1nc(SCC(=O)Nc2ccnn2Cc2ccccc2Cl)c(C#N)c(C)c1C 10380986 JJROBFOREONWRP-UHFFFAOYSA-N 425.945 4.508 30 40 IJEB C=CCOc1ccc(CN(C[C@H]2CCCO2)C(=O)c2ccc3ccccc3n2)cc1OC 12751436 PBRCEJZQXAMCOJ-OAQYLSRUSA-N 432.520 4.630 30 40 IJEB N#Cc1ccc(C(=O)Nc2ccc(N3CCN(Cc4ccccc4Cl)CC3)cc2)c(F)c1 14273636 VZPCISLSIHBIKX-UHFFFAOYSA-N 448.929 4.925 30 40 IJEB O=C(COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)Nc1ccccc1Cl 28215642 BIOUEXXOFIWIPW-ZVHZXABRSA-N 438.940 4.678 30 40 IJEB C=CCN1C(=O)/C(=C\c2csc(N(C(C)=O)c3c(C)cccc3C)n2)SC1=S 96663132 FPBNAIIXLYTFNM-MHWRWJLKSA-N 429.592 4.832 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccccc2CC)SC1=S 408578570 YVUZZTZUAPMZNE-ZHZULCJRSA-N 438.574 4.654 30 40 IJEB N#Cc1ccccc1CO/N=C/c1cn(CC(=O)Nc2ccc(F)cc2)c2ccccc12 408594546 IGFIMFGFMZIWJL-CCVNUDIWSA-N 426.451 4.841 30 40 IJEB Cc1ccc(/C=N/N=C2/N=C(O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1 992282 NIZRGWJLAGCIFG-PZLKWIMZSA-N 434.443 4.804 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nnc1-c1ccccc1OC 2444649 XWNGSTMAELJWOH-UHFFFAOYSA-N 428.945 4.832 30 40 IJEB C=CCn1c(SCCOc2ccccc2)nnc1-c1cc(Br)ccc1O 9191289 UHSFHVREXYXCHE-UHFFFAOYSA-N 432.343 4.770 30 40 IJEB CC(=O)Nc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 9272882 IXEFLZDEWCBXOM-QFIPXVFZSA-N 430.435 4.567 30 40 IJEB C=CCNC(=O)CN1C(=O)c2ccccc2[C@@H]1c1c(-c2ccccc2)n(C)c2ccccc12 9526133 GAMWJJAJELMOAH-HHHXNRCGSA-N 435.527 4.693 30 40 IJEB COC(=O)C1=C(Nc2cccc3ccccc23)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O 9721133 JMCZQEODIDOTNT-UYRXBGFRSA-N 432.457 4.902 30 40 IJEB C(=N/Nc1nc2ccccc2[nH]1)\c1cn(-c2ccccc2)nc1-c1ccc2c(c1)OCCO2 12621875 NDQSPXZKUWXFKK-CVKSISIWSA-N 436.475 4.633 30 40 IJEB Cc1cc(C)c(N/N=C2/C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)c(C)c1 13895754 WDWREBYNPWMIRY-WNAAXNPUSA-N 427.464 4.739 30 40 IJEB CC(C)c1ccccc1/N=C1\SCCCN1C(=O)c1cccc(N2C(=O)CCC2=O)c1 23077462 LSJGXTGGSQMHAK-IZHYLOQSSA-N 435.549 4.730 30 40 IJEB CCCC[C@@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O 51367011 KRNNLBUAWYIMTQ-MQBMHJJESA-N 428.489 4.758 30 40 IJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccc(F)cc3)ccc2O1 102649590 NQRSFWNHGCQANF-RPUIFAKWSA-N 443.474 4.771 30 40 IJEB CCCOc1cccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2Cc2cccnc2)c1 102858786 SIPGXNPIFUCNCD-MRJHHRETSA-N 434.517 4.554 30 40 IJEB C=CCN1C(=O)/C(=C/c2cccc(OCC(=O)Nc3cc(C)ccc3C)c2)SC1=S 408572418 GXRMZUNTURQQIW-MOSHPQCFSA-N 438.574 4.708 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccco3)cc2)cc1 408607440 MILXWNMQRWSXKK-DEOSSOPVSA-N 434.517 4.871 30 40 IJEB COC(=O)c1ccc(N=C2S/C(=C\c3ccc(N4CCCCC4)cc3)C(=O)N2C)cc1 408961737 VBRPQDJFYFGEQG-SNSRFIGSSA-N 435.549 4.697 30 40 IJEB C=C[C@@H](C)N1C(=O)S/C(=C\c2ccc(OCc3ccc(C(=O)O)cc3)c(OC)c2)C1=O 408966475 MVWHXGOETVKHQA-FAPYRAKZSA-N 439.489 4.583 30 40 IJEB C=CCc1cc(/C=C2/NC(=O)N(CC=C)C2=O)cc(OCC)c1OCc1ccc(C)cc1 409139992 CPLYKDWKBGBYPS-PXLXIMEGSA-N 432.520 4.780 30 40 IJEB CC[C@H](C)[C@@H]1C(=O)/C(=C(\O)[C@H]2[C@@H]([C@]3(C)O[C@@H]3C)C=C[C@H]3C[C@@H](C)C[C@@H](C)[C@H]32)C(=O)N1C 575190631 NPWKEUKXVOMELT-YJZSUZDHSA-N 429.601 4.532 30 40 IJEB C[C@H](Sc1nnc(-c2cccs2)n1-c1ccccc1)C(=O)NC1(C#N)CCCCC1 9491207 AKUSRTYTQWUYAZ-INIZCTEOSA-N 437.594 4.819 30 40 IJEB N#Cc1c(NC(=O)CSc2nc(C(F)(F)F)nc3ccccc23)sc2c1CCC2 9883380 JVMBFUAZQZGRLV-UHFFFAOYSA-N 434.468 4.801 30 40 IJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(Cl)c1C 14091831 GWPCOPVBLOYYTO-UHFFFAOYSA-N 442.972 4.756 30 40 IJEB CCOC(=O)C1=C(S[C@H](C)C#N)NC(C)=C(C(=O)Nc2ccccc2)[C@@H]1c1ccccc1 27489156 ZIEGQEVRVRUTBH-IERDGZPVSA-N 447.560 4.706 30 40 IJEB CCn1c(SCC(=O)[C@H](C#N)c2nc(-c3ccccc3)cs2)nnc1-c1ccco1 32909692 GKNFENLYOCWCMK-HNNXBMFYSA-N 435.534 4.650 30 40 IJEB C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2cccc(C(F)(F)F)c2)=N1 57401617 FVARTIDMNPDRIZ-UHFFFAOYSA-N 448.470 4.627 30 40 IJEB Ic1ccc(/N=C\c2ccccc2I)cc1 408550750 JOBHZZYMJUULAY-SXGWCWSVSA-N 433.030 4.646 30 40 IJEB C[C@H](C(=O)O)n1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)c2ccccc21 409293566 IRBOFSLKCPESPG-QGZVFWFLSA-N 442.519 4.927 30 40 IJEB Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1 663322 KTKHAKXLKACYFR-UHFFFAOYSA-N 436.484 4.823 30 40 IJEB C=C(C)CSc1nnc2n1-c1nnc(SCC(=C)C)n1-c1sc3c(c1-2)CCC3 1248864 XRXJQUAGYGMIQZ-UHFFFAOYSA-N 428.612 4.715 30 40 IJEB CCCC[C@H]1S/C(=N\N=C\c2ccc(OC)cc2OC)N(Cc2ccccc2)C1=O 2343757 GTRWYNLHVZBXDV-LSIOVLHASA-N 425.554 4.728 30 40 IJEB N#Cc1ccccc1NC(=O)COC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1 3526045 XWNHZXZEIQMICK-UHFFFAOYSA-N 440.381 4.511 30 40 IJEB CCCOc1ccccc1[C@H]1C(C(=O)OCCOCC)=C(C)NC2=C1C(=O)CC(C)(C)C2 4066360 MGDSGMHOJTXJSL-QHCPKHFHSA-N 441.568 4.659 30 40 IJEB COc1ccccc1-n1c(-c2ccccc2)cnc1SCC(=O)NC1(C#N)CCCC1 9126704 XIGLFYDBGHUNQO-UHFFFAOYSA-N 432.549 4.593 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(Cc2cccc(C)c2)C1 19234961 NZVQETRLKXDXCZ-NDEPHWFRSA-N 440.591 4.579 30 40 IJEB COc1ccc(NC(=S)N2CCCN(c3nc4c(C)c(C)ccc4cc3C#N)CC2)cc1 35291410 ARKGRHQSDJHBTR-UHFFFAOYSA-N 445.592 4.641 30 40 IJEB O=C(C1=C(O)C(=O)N(c2nc3ccc(Cl)cc3s2)[C@@H]1c1ccco1)c1ccco1 796053 POOJYGRXTKHOHJ-MRXNPFEDSA-N 426.837 4.919 30 40 IJEB CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2[N+](=O)[O-])C2=C(C[C@H](c3ccccc3)CC2=O)N1 822778 HIGDJVPBZLEGNF-UUOWRZLLSA-N 446.503 4.908 30 40 IJEB C=CCOc1c(Br)cc(/C=C2/SC(=S)N(CC=C)C2=O)cc1OCC 2834212 LRDPPTHSXFMUMQ-RVDMUPIBSA-N 440.384 4.800 30 40 IJEB C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](CN3CC=C(c4ccc(Cl)cc4)CC3)C(=O)O[C@@H]1C2 12885709 QCNKAZWHIYYSCC-SDLUQVTBSA-N 441.999 4.956 30 40 IJEB COc1ccc([C@@H]2C3=C(CCCC3=O)Nc3nc(SCc4ccccc4)nn32)cc1OC 13127008 XFZJHZNMYAZSAP-JOCHJYFZSA-N 448.548 4.610 30 40 IJEB COc1cc(/C(C)=N/Cc2ccccc2)c([C@@H]2CC(=O)N(c3ccccc3)C2=O)cc1OC 16136706 RZWGKAQFJMAOPC-RCCHARBYSA-N 442.515 4.760 30 40 IJEB N#Cc1ccsc1NC(=O)COC(=O)c1ccccc1NCCc1ccc(Cl)cc1 95940485 GLBPBYHDOSJBIQ-UHFFFAOYSA-N 439.924 4.723 30 40 IJEB CCOc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OCc1cccc(Cl)c1 169886876 IATQKXYKCUUSPY-BUVRLJJBSA-N 444.940 4.630 30 40 IJEB C=CCn1c(C)c(/C=C2\SC(=Nc3ccc(C(=O)OC)cc3)NC2=O)c2ccccc21 408820312 WTWUNCNPYSJUDR-STZFKDTASA-N 431.517 4.814 30 40 IJEB O=C1C[C@H](c2cccnc2)c2c(ccc3c2O/C(=C\c2ccccc2OC(F)F)C3=O)O1 524734376 YVTDSUHUGWLZKM-DZGUVLCISA-N 435.382 4.740 30 40 IJEB CC[C@H](C)[C@@H]1C(=O)/C(=C(\O)[C@H]2[C@@H]([C@@]3(C)O[C@@H]3C)C=C[C@H]3C[C@@H](C)C[C@@H](C)[C@H]32)C(=O)N1C 575190628 NPWKEUKXVOMELT-LGAXASNTSA-N 429.601 4.532 30 40 IJEB COc1cccc(NC(=O)[C@H]2CC(=O)N(c3ccccc3)/C(=N/c3ccccc3)S2)c1 1423230 WFWNTOZXAYJCPN-MONKAWABSA-N 431.517 4.860 30 40 IJEB CC1(C)O[C@@H](/C=C2/N=C(c3ccccc3)SC2=O)[C@@H]2CC(=O)c3ccccc3[C@]2(C)O1 5028834 DWPZYQYQVCSEFM-PJKKHFSXSA-N 433.529 4.860 30 40 IJEB CN1C(=O)C[C@H](C(=O)Nc2ccccc2)S/C1=N\c1ccc(Cl)c(C(F)(F)F)c1 8663933 LVIZQIQQGJMMIR-VKEPEHDUSA-N 441.862 4.949 30 40 IJEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccccc3Br)cc21 8959598 QAEJYZCVLIMVFW-UHFFFAOYSA-N 429.314 4.639 30 40 IJEB C=CCn1c(CCCc2ccc(OC)cc2)nnc1SCC(=O)c1ccc(OC)cc1 35127468 USEWJZZIESYXFF-UHFFFAOYSA-N 437.565 4.632 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5cccc(OC)c5)[C@@H](C)C4)[C@H]3C[C@@H]12 61991149 QJALQDMFCVLXKM-UODBOARSSA-N 438.612 4.520 30 40 IJEB biogenic C=CCOc1cccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccc(OC)cc2)c1 225249636 LWKLSUNPAKJOSP-JWGURIENSA-N 434.517 4.731 30 40 IJEB CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(N(CC)CC)cc1 4047038 IVWRDCMXXZSZPF-QHCPKHFHSA-N 442.625 4.797 30 40 IJEB C=CCn1c(COc2cc(C)ccc2C(C)C)nnc1SCC(=O)NC1CCCC1 6473310 JXKCPCVXNMRGKM-UHFFFAOYSA-N 428.602 4.626 30 40 IJEB Cc1ccc(C(C)C)c(OCCOc2ccc(Br)cc2/C=N/n2cnnc2)c1 8842884 RCIMCGFBYVRYIP-BRJLIKDPSA-N 443.345 4.812 30 40 IJEB CC(C)c1ccc([C@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)cc1 9275762 NVXOZJGJEZJESP-AYWGPLOBSA-N 432.520 4.540 30 40 IJEB N#Cc1c(NC(=S)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCCC2 9440814 PJKIRWKOVCKKKD-UHFFFAOYSA-N 434.930 4.577 30 40 IJEB COc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1OCc1ccc([N+](=O)[O-])cc1 20228645 AYSCSGNANHKLTI-UHFFFAOYSA-N 430.464 4.577 30 40 IJEB Cc1cccc(-c2noc(-c3sc4ncn(Cc5cccc(C#N)c5)c(=O)c4c3C)n2)c1 67260287 WLHDOCRMUSYHPS-UHFFFAOYSA-N 439.500 4.712 30 40 IJEB CCOc1cc(C=O)ccc1OCC(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 408599398 GWXLNRBJTYCUQZ-INIZCTEOSA-N 440.565 4.999 30 40 IJEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2cc(C)ccc2C)C1=O 408808166 DYLDHAPLGRNULX-RCCKNPSSSA-N 426.472 4.688 30 40 IJEB O=C(NC(Nc1cccc(C(F)(F)F)c1)(C(F)(F)F)C(F)(F)F)c1cccnc1 2257388 UYBBKPQWVQDWQA-UHFFFAOYSA-N 431.258 4.763 30 40 IJEB C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N(C)Cc1cnn(-c2ccccc2)c1 9777896 XNMFRMSHTUOKDR-QGZVFWFLSA-N 433.581 4.533 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCCN(Cc2cccc(C)n2)C1 19236195 NBEDSNMSKJTAMX-MUUNZHRXSA-N 440.591 4.579 30 40 IJEB CCOc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccccc2C)cc1 44858658 IGSAIVUQXVYACN-DEOSSOPVSA-N 442.519 4.865 30 40 IJEB C=CCn1c(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs/c1=N/c1ccccc1 101336753 WJFKXXRJKLQRAC-GHVJWSGMSA-N 427.595 4.666 30 40 IJEB Cc1nc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2ccccc2F)sc1C 102878530 SPYLXBKJSBOHEQ-SELCWUDQSA-N 426.444 4.664 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(N(C)C)cc1 409305278 UPCGVSUYKJUBLO-CQSZACIVSA-N 427.346 4.621 30 40 IJEB COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1OC 676372 JCSJSUCOJUJHQG-DEOSSOPVSA-N 446.547 4.947 30 40 IJEB C=C1CC[C@@H]2[C@@](C)(C(=O)OC)CCC[C@]2(C)[C@H]1CCc1ccoc1CN[C@@H](C)C(=O)O 4028991 WSZZGSWXNSKKNT-RGAFRYBJSA-N 431.573 4.727 30 40 IJEB biogenic COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)cc1 9302173 ZFDZMNIIDKXQCV-FQEVSTJZSA-N 446.484 4.989 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(F)cc2)c1NC(=O)c1ccc(F)cc1 12408367 HHEWGVJGKBTTEY-UHFFFAOYSA-N 430.476 4.654 30 40 IJEB COc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3)CC(=O)N2Cc2ccccc2)cc1 18230065 AUQLFDJUAJZFGP-YMVPSHTBSA-N 445.544 4.856 30 40 IJEB CNC(=O)COc1ccc(/C=C/C(=O)c2ccc(Cl)c(Cl)c2Cl)cc1OC 40139571 UVBFHDBJJIBZKW-XVNBXDOJSA-N 428.699 4.676 30 40 IJEB CC(C)(C)c1ccc([C@@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1 102489511 FQBWXBMYQJLFMV-CNVXJRLLSA-N 425.550 4.646 30 40 IJEB CC(C)c1ccc2c(c1)/C(=N/Nc1ccc(Br)cc1)C(=O)N2C1CSC1 223727623 QDJMTVLAWYAUPV-NMWGTECJSA-N 430.371 4.851 30 40 IJEB COc1ccc(N2C(=O)N[C@@H](c3ccc(C#N)cc3)C(C(=O)Nc3ccccc3)=C2C)cc1 9218936 FCSZHQXZMYARRN-DEOSSOPVSA-N 438.487 4.750 30 40 IJEB CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(Cc4ccccc4)cc3)c2C#N)C1 9347637 WOJXIHJLNQREIU-UHFFFAOYSA-N 445.544 4.977 30 40 IJEB C=CCn1c(Cn2cnc3ccccc32)nnc1SCC(=O)c1ccc(Cl)s1 19852299 ZELLGRRPRZCXAU-UHFFFAOYSA-N 429.958 4.552 30 40 IJEB O=C(CO/N=C\c1cc(Cl)ccc1OCc1ccc([N+](=O)[O-])cc1)Nc1ccccc1 33479633 GYKUBDIZYWCNEP-CFRMEGHHSA-N 439.855 4.816 30 40 IJEB CCOCCN1C(=O)/C(=C/c2cccn2-c2ccc(O)cc2)S/C1=N/c1ccccc1 101645969 RNMFSXGIINYFAT-WFXBMRRRSA-N 433.533 4.823 30 40 IJEB C=CCN(Cc1ccc(C(=O)NCCC2=CCCCC2)cc1)S(=O)(=O)c1ccccc1 224471764 IHCQGAOYRJFGSB-UHFFFAOYSA-N 438.593 4.684 30 40 IJEB Cc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)c(C)n1-c1ccc(Cl)c(Cl)c1 408587389 FQOZJJGCJKIXIO-VAKBJYOESA-N 442.346 4.932 30 40 IJEB C#CCOc1ccc(Br)cc1/C=C1\SC(=Nc2cccc(C)c2)NC1=O 408815839 VFURWKUZFYATHC-PDGQHHTCSA-N 427.323 4.661 30 40 IJEB CCOc1ccc(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)cc1OC 409298362 ZFAGFUFZYFSKHL-UHFFFAOYSA-N 444.329 4.572 30 40 IJEB COc1cccc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 6015310 NXEGYCQLXBIVRB-DEOSSOPVSA-N 446.547 4.947 30 40 IJEB CC(=O)Oc1ccc(/C(C)=N/N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 19826399 SSKGBBFVZUMLCS-TURZUDJPSA-N 425.532 4.724 30 40 IJEB CC1CCN(Cc2c(O)ccc3c2O/C(=C\c2cc(Cl)cc4c2OCOC4)C3=O)CC1 20648075 BFUNKBYEWGMLIW-FBHDLOMBSA-N 441.911 4.760 30 40 IJEB N#Cc1nc(Cc2cccc3ccccc23)oc1NC[C@H](c1ccccc1)N1CCOCC1 27748744 JQWHBECAJYJQKW-RUZDIDTESA-N 438.531 4.776 30 40 IJEB CSc1nc(NCCOC(=O)c2ccc(C)cc2)c(C#N)c(-c2ccc(Cl)cc2)n1 31773604 PBEFMGAYDZYKPB-UHFFFAOYSA-N 438.940 4.968 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cccs2)[C@H]1c1ccc(C(C)(C)C)cc1 102728153 AUBOCHNEOREIQI-JBCNATCCSA-N 440.609 4.809 30 40 IJEB COc1cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc(Br)c1OC 409100733 RXEOIUXUJJRYBP-WNFQYIGGSA-N 448.195 4.839 30 40 IJEB COC(=O)c1ccc(Cl)cc1-c1ccc(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])o1 409195947 XBYHDFYTYPDJQD-UFFVCSGVSA-N 444.787 4.649 30 40 IJEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1ccc(OCC(C)(C)C)cc1 409364803 LZIBINPYCZDTAW-UHFFFAOYSA-N 444.535 4.817 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc(C)c(C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9236004 TUUZWFACTQFPRC-IBGZPJMESA-N 449.488 4.759 30 40 IJEB CC(C)Oc1ccccc1/C=N/N=C1\NC(=O)[C@H](Cc2cccc(Cl)c2Cl)S1 12197143 DPPHSIXLYTUFHE-HPMPDSITSA-N 436.364 4.945 30 40 IJEB O=C1N/C(=N\N=C\c2ccc(-c3ccccc3Cl)o2)S[C@H]1Cc1ccc(F)cc1 18209358 FGQHVSFPXJJRPM-OGBFJMLUSA-N 427.888 4.903 30 40 IJEB COc1cc(/C=C2/C(=O)ON=C2c2ccccc2)ccc1OC(=O)c1ccccc1Cl 27830949 KMBFNYQTLAWBOF-QGOAFFKASA-N 433.847 4.912 30 40 IJEB COc1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)ccc1OCc1ccc([N+](=O)[O-])cc1 408589252 DLHCKXYIIVTXCP-YDZHTSKRSA-N 437.408 4.641 30 40 IJEB O=C(O)c1ccc(-n2cccc2C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc1 409285739 WYLTWPUGHRZTNH-UHFFFAOYSA-N 440.503 4.815 30 40 IJEB O=c1c2ccccc2nc(O)n1N=Cc1c(OCc2ccc(F)cc2)ccc2ccccc12 409358438 UAXWMBGKCQHNJJ-UHFFFAOYSA-N 439.446 4.856 30 40 IJEB Clc1ccc(/C=N/Nc2nc(N3CCCCCC3)nc(N3CCCCCC3)n2)cc1 6995505 YRHOZEJDHOTAAJ-JJIBRWJFSA-N 427.984 4.732 30 40 IJEB O=[N+]([O-])c1ccccc1/C=N/Nc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1 8872304 PDDAQUCRDFXANJ-HZHRSRAPSA-N 426.440 4.713 30 40 IJEB CCc1cccc(CC)c1NC(=O)CSc1nc(O)c(C#N)c(-c2ccc(C)cc2)n1 9042096 RCSZOSNEUNPUHE-UHFFFAOYSA-N 432.549 4.885 30 40 IJEB O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(Cl)c2)ccc1N/N=C/[C@H]1CC=CCC1 9613088 FMXKMWHRMPQAEL-HADWXUJASA-N 434.905 4.803 30 40 IJEB CCOc1ccc(/N=C2\NC(=O)/C(=C\c3ccc(-c4ccc(C(=O)O)cc4)o3)S2)cc1 9720880 DLXNWEMRUSGGDF-DEDYPNTBSA-N 434.473 4.935 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc(Cl)cc5)CC4)[C@H]3C[C@H]12 61992915 ZXKJZOJZCOHWGC-FYEJASGKSA-N 429.004 4.776 30 40 IJEB biogenic CCc1ccc([C@@H]2/C(=C(\O)c3ccc(OC)c(C)c3)C(=O)C(=O)N2Cc2cccnc2)cc1 102542358 AVQZMMAASMFSJC-SBXHHDGASA-N 442.515 4.583 30 40 IJEB Cc1cc(N2CCCC2)ccc1/C=C1\SC(=Nc2cc(C(=O)O)ccc2C)N(C)C1=O 408961407 SQAANPOHLGMGMQ-NGZUUMTHSA-N 435.549 4.836 30 40 IJEB CCOC(=O)c1c(NC(=O)CSc2nc(C)c(C)c(C)c2C#N)sc2c1CCCC2 663279 QANCCVVVNHNUGM-UHFFFAOYSA-N 443.594 4.726 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 9176791 HZFJCZRLTNNTQT-HSZRJFAPSA-N 442.471 4.724 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2cc3ccccc3o2)[C@@H]1c1ccc(C)cc1 9185127 NNKREHIESIOVEP-AYWGPLOBSA-N 432.520 4.505 30 40 IJEB C=CCn1c(=O)c2ccccc2n2c(SCCOc3c(Cl)cccc3Cl)nnc12 9508957 FAKKNHPIJUJUTG-UHFFFAOYSA-N 447.347 4.708 30 40 IJEB Cc1cc(C)c2[nH]c3nc(SCC(=O)Nc4sc5c(c4C#N)CCCC5)nnc3c2c1 12485054 GCZXCJUTXIXEBU-UHFFFAOYSA-N 448.577 4.666 30 40 IJEB N#Cc1ccc(-c2cccnc2)nc1SCC(=O)Nc1sc2c(c1C#N)CCCC2 12958488 HRYBDLHZZXAURB-UHFFFAOYSA-N 431.546 4.558 30 40 IJEB COc1cc(OC)c([C@H]2CC(=O)N(c3cc(C)cc(C)c3)C3=C2C(=O)CCC3)cc1OC 13567920 KRXLYFDKZVDLLJ-LJQANCHMSA-N 435.520 4.857 30 40 IJEB C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)ccc1OC 14398200 ZLBGJQLDIKIJIT-UHFFFAOYSA-N 440.496 4.616 30 40 IJEB COc1ccccc1NC(=O)c1c(NC(=O)CN=C(SC)SC)sc(C)c1C 16265860 CUYASEJIGRPSCP-UHFFFAOYSA-N 437.612 4.646 30 40 IJEB C=CCOc1c(Br)cc(/C=C2\SC(=O)N(CC)C2=O)cc1Br 16681426 HPYRYHICVBRIEQ-WQLSENKSSA-N 447.148 4.833 30 40 IJEB COc1ccc(C(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)cc1OC 16996011 QVMWTUYOKICQGH-UHFFFAOYSA-N 432.327 4.596 30 40 IJEB CCN(CC)/C(=N\S(=O)(=O)c1ccc(Br)cc1)c1ccc(Cl)cc1 17201431 ZHMDPWNMNGGOCQ-JZJYNLBNSA-N 429.767 4.580 30 40 IJEB N#Cc1cccc(Oc2nc(CN3CCOCC3)nc3scc(-c4cccs4)c23)c1 23989386 NUTZYYSASXYADB-UHFFFAOYSA-N 434.546 4.916 30 40 IJEB CCOC(=O)COc1ccc(-c2c(-c3ccc(C)cc3)cnc(N)c2C#N)cc1OCC 35352456 YMYIQQGHSNXFMG-UHFFFAOYSA-N 431.492 4.519 30 40 IJEB CC(C)(C)C(=O)[C@H]1[C@@H](c2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)[C@H]2c3ccccc3C=CN12 35895310 MSPDTUAHYIXVPH-YPAWHYETSA-N 426.476 4.737 30 40 IJEB Cc1nc2ccccc2n1Cc1cc(NS(=O)(=O)c2ccc(C#N)cc2)ccc1Cl 72275416 PPDKEHDBEPELFG-UHFFFAOYSA-N 436.924 4.719 30 40 IJEB Cc1c(C)n(Cc2ccco2)c2ncn3nc(CO/N=C\c4ccccc4Cl)nc3c12 95101264 IOEYNNWRVMDJKS-MRUKODCESA-N 434.887 4.541 30 40 IJEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccccc3)S/C2=N/c2ccccc2)cc1 100359097 CVMVRSWYYAUVNB-SIHNDCSESA-N 445.544 4.856 30 40 IJEB CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)/C1=N\Nc1ccc(Br)cc1 100552304 OHHVSSIMVMKRCI-QJOMJCCJSA-N 440.326 4.763 30 40 IJEB COc1ccccc1[C@@H]1CC(=O)C2=C(C1)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(O)c1 101083698 BSDVNNBFMCFLDZ-AVRWGWEMSA-N 447.531 4.714 30 40 IJEB COc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1OCc1ccc(C(=O)O)cc1 409186566 DVIKDVXKPGJKEH-WPWMEQJKSA-N 446.503 4.560 30 40 IJEB Cc1cc(C=Nn2c(O)nc3ccccc3c2=O)c(C)n1-c1cccc(Cl)c1Cl 409346751 PLSBZHRDHUSBAO-UHFFFAOYSA-N 427.291 4.699 30 40 IJEB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OC(F)F 409351643 XGEVZBSNSLEQQN-ZDLGFXPLSA-N 430.432 4.795 30 40 IJEB COc1ccc(-n2c(Sc3ccc(C#N)cn3)nc3sc4c(c3c2=O)CCCC4)cc1 12792835 BGNSQYLPLKUWDF-UHFFFAOYSA-N 446.557 4.752 30 40 IJEB C=CCn1c(C)c(C)c(S(=O)(=O)c2ccc(OC)cc2)c1NC(=O)c1ccc(F)cc1 13726697 JAHBBRWUFAGPPD-UHFFFAOYSA-N 442.512 4.524 30 40 IJEB O=C(C[C@@H]1S/C(=N/c2cccc(C(F)(F)F)c2)NC1=O)Nc1ccc(Cl)cc1 17015756 HHKFPWKJPUAKOE-AWEZNQCLSA-N 427.835 4.607 30 40 IJEB C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(Cc3ccc(C)cc3)C2=O)cc1OC 106707824 ARAVESDBRWGNEY-UNOMPAQXSA-N 427.909 4.906 30 40 IJEB C=CCn1c(CSCc2ccc(C)cc2)nnc1SCC(=O)Nc1nc(C)cs1 409359566 KGOIORQLROWIGK-UHFFFAOYSA-N 445.639 4.702 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1c(C)n(C)c2ccccc12 1531319277 OGLMQQBLPIFXHR-ZMOGYAJESA-N 437.341 4.794 30 40 IJEB COc1ccc(/C=C2\Oc3cc(OC(=O)/C=C/c4ccccc4)ccc3C2=O)cc1OC 2107715 ZHCUFQRFXHMZGF-KFPJOJFPSA-N 428.440 4.939 30 40 IJEB biogenic CCc1c(C#N)c(SCCC(=O)Nc2cccc(OC)c2)nc2c1C(=O)CC(C)(C)C2 2889151 ZDWGVIFGQNEQHR-UHFFFAOYSA-N 437.565 4.800 30 40 IJEB O=C1c2ccccc2C(=O)N1/N=C/c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 3222322 CLXSHNBQCKUWRT-JFLMPSFJSA-N 432.439 4.916 30 40 IJEB CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Oc2ccccc2C#N)c1 3362664 BZYOQDHCXGUSPN-UHFFFAOYSA-N 434.517 4.773 30 40 IJEB CCOC(=O)C1=C(NC(=O)c2ccc(C(C)(C)C)cc2)S/C(=C\c2ccc(C)o2)C1=O 8400729 VENHKXANGCOQRA-AQTBWJFISA-N 439.533 4.747 30 40 IJEB Clc1cccc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1Cl 8872388 HPCYDGDIVIEKEE-YDZHTSKRSA-N 428.327 4.968 30 40 IJEB Cc1ccc([C@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 8996188 BEJXUGZULJOSMG-FQEVSTJZSA-N 449.532 4.725 30 40 IJEB C=CCn1c(-c2ccc(OCC)cc2)cs/c1=N\c1c(-c2ccccc2)n(C)n(C)c1=O 11666768 ZUBXYKKESUDWGW-QPLCGJKRSA-N 446.576 4.738 30 40 IJEB C=CCn1c(-c2ccc(Br)cc2)cs/c1=N/S(=O)(=O)c1cccs1 13844043 JCUWAOUQWLZKOO-FBMGVBCBSA-N 441.397 4.516 30 40 IJEB Cc1ccccc1NC(=O)CSc1nc2c(cc1C#N)CN(Cc1ccccc1)CC2 33317854 RJWXCPYFNGLWER-UHFFFAOYSA-N 428.561 4.551 30 40 IJEB C=CCn1c(Sc2ncnc3sc(C)c(C)c23)nnc1[C@@H]1COc2ccccc2O1 48250632 ITAXKHTYOKIQNC-INIZCTEOSA-N 437.550 4.749 30 40 IJEB Cc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)o1 102667179 QYGZBAFKMPSCNQ-IYGWJSLMSA-N 443.499 4.576 30 40 IJEB C=CCN(c1cc(C(=O)OCC)ccc1C)S(=O)(=O)c1cc(Cl)ccc1Cl 224943948 BMMDEBCONFXUNJ-UHFFFAOYSA-N 428.337 4.860 30 40 IJEB C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Cl 408782450 HCHUENJQYUHVSG-OQLLNIDSSA-N 431.275 4.533 30 40 IJEB CC(C)/N=C1\S/C(=C/c2cc(Cl)c(OCC(=O)O)c(Cl)c2)C(=O)N1C(C)C 409209824 HLVMCMXSMOKSOF-NBUUZRHISA-N 431.341 4.546 30 40 IJEB C=CCNC(=O)c1ccccc1N/C=C1\C(=O)N(c2ccc(C)cc2)C(=O)c2ccccc21 9493352 AZVHYTIYKSLUIS-QJOMJCCJSA-N 437.499 4.551 30 40 IJEB COc1ccccc1/N=C1\SCCN1C(=O)COc1ccc(C(=O)c2ccccc2)cc1 12653608 VOKDVMQSLDVDKC-QPLCGJKRSA-N 446.528 4.568 30 40 IJEB Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)OCC(=O)Nc5ccccc5C#N)(C4)C2)C3)cc1 18279410 FTDZDSJPMCLTLU-YDXVBCDDSA-N 428.532 4.887 30 40 IJEB CCOCCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC)cc2)[C@@H]1c1ccc(Cl)cc1 66091537 LEWMHVKDXVROGX-NRFANRHFSA-N 443.927 4.744 30 40 IJEB CCCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(C)cc2)cc1 102506125 LDQFAHIFZOKZJH-ZHHPLPSFSA-N 428.488 4.805 30 40 IJEB C=CCNC(=O)[C@H](c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1 223433720 JLJCZLZDCXGLBY-VWLOTQADSA-N 448.950 4.791 30 40 IJEB C=CCOc1ccc(NC(=O)c2cccc(NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 224034425 LSXTUXMDOHNOOR-UHFFFAOYSA-N 442.924 4.958 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 224478424 RSTMAMDJJKYXQR-UHFFFAOYSA-N 438.524 4.763 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(Cl)c2)SC1=S 408577524 SXSWJDSOEWMGEE-PDGQHHTCSA-N 444.965 4.745 30 40 IJEB C=CCn1c(C)c(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)c2ccccc21 408814341 GVUCYBZBZLHLDE-KGENOOAVSA-N 429.545 4.584 30 40 IJEB N#Cc1c(SCC(N)=O)nc2c(c1-c1ccc(OCc3ccccc3)cc1)CCCC2 856091 DZYCGWSKJSQZFI-UHFFFAOYSA-N 429.545 4.655 30 40 IJEB CCc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1C 992416 XIYZFRPIYLPELG-HLGQQVFSSA-N 446.370 4.602 30 40 IJEB CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)/C1=N/Nc1ccc(C)cc1C 13939978 HZDCSYQAIUKRTE-LYBHJNIJSA-N 434.481 4.526 30 40 IJEB COc1ccc(/C(C)=N/Nc2nc(-c3ccc(OC)c([N+](=O)[O-])c3)cs2)cc1OC 33763311 BKLOXMXYQSZWIV-WSDLNYQXSA-N 428.470 4.580 30 40 IJEB CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC=C(/C(C)=N/NC(N)=S)[C@@]4(C)CC[C@@H]32)C1 118929189 MNPYXEXWYAAFPA-YPZPSZFGSA-N 429.630 4.626 30 40 IJEB COc1ccc(Br)cc1/C=N/Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 408970036 ZBCNNSDFHKCZKX-DJKKODMXSA-N 433.287 4.935 30 40 IJEB CCOCCN1C(=O)/C(=C/c2cn(CC#N)c3ccccc23)SC1=Nc1ccccc1 409382116 YEIXECQJSRWEAB-DMEHKQLVSA-N 430.533 4.805 30 40 IJEB Cc1cccc(NS(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2Cl)c1 409410580 OIHCBTFSXUPZHN-UHFFFAOYSA-N 439.924 4.768 30 40 IJEB COC(=O)[C@@](C)(Cc1ccc(Cl)cc1)NC(=O)c1ccc(C#Cc2ccccc2)cc1 1595562578 ADEDCQYIJUQYGS-AREMUKBSSA-N 431.919 4.644 30 40 IJEB C=CCn1c(SCC(=O)c2cc(C)n(Cc3ccco3)c2C)nnc1-c1ccncc1 2661871 QEIYAQSMCCANFP-UHFFFAOYSA-N 433.537 4.561 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 9333858 ZOFSXIBXQVKLGO-JOCHJYFZSA-N 444.443 4.695 30 40 IJEB CCCN1C(=O)[C@H](CC(=O)Nc2cccc(Cl)c2)S/C1=N/c1ccccc1[N+](=O)[O-] 9403125 BCERJDLOMQCYHU-OLRQPGBRSA-N 446.916 4.619 30 40 IJEB CCOc1c(Br)cc(/C=C2\S/C(=N/c3ccccc3)NC2=O)cc1OC 12466735 YKEDVPVEAXUORW-WJDWOHSUSA-N 433.327 4.748 30 40 IJEB C=CCOc1ccccc1CN(Cc1nn2c(=O)cc(C)nc2s1)c1ccc(C)c(C)c1 23015732 ULCCDYXKDPJTFI-UHFFFAOYSA-N 446.576 4.848 30 40 IJEB C=CCN(c1ccc(C(=O)NCc2ccccc2Cl)cc1)S(=O)(=O)c1ccccc1 224374043 SQOOUUSFYALXQW-UHFFFAOYSA-N 440.952 4.651 30 40 IJEB C=CCN(c1ccccc1Br)S(=O)(=O)c1ccc(Br)cc1 224728222 GMRPTZPNOYWOOD-UHFFFAOYSA-N 431.149 4.593 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Cl)c(OCC(=O)O)c(Cl)c3)S2)cc1 408527223 BIYSQHHTHKFLKA-NVNXTCNLSA-N 437.304 4.657 30 40 IJEB CCCN1C2=C(C(=O)CCC2)C(c2cc(Br)ccc2O)C2=C1CCCC2=O 409050232 STBQEBKQOZMXRM-UHFFFAOYSA-N 430.342 4.978 30 40 IJEB Cc1cc(-n2c(C)cc(/C=N/Nc3ncccc3[N+](=O)[O-])c2C)ccc1Br 409065722 JDGLBCUZRFASAO-SSDVNMTOSA-N 428.290 4.914 30 40 IJEB CC1=NOC(=O)/C1=C\c1cc(Cl)cc(Cl)c1OS(=O)(=O)c1ccc(Cl)cc1 409092350 UWXJNYFRSJXVAN-AUWJEWJLSA-N 446.695 4.731 30 40 IJEB CCOc1cc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2CCc2ccccc2)ccc1O 796034 HLABBLWHSBJUNG-QHCPKHFHSA-N 447.487 4.513 30 40 IJEB O/C(=N\C1=NN2C(=NC(c3ccc(Cl)cc3)=C[C@H]2c2ccc(F)cc2)N1)c1ccco1 2253112 QKBGTUKLKPXICL-SFHVURJKSA-N 435.846 4.705 30 40 IJEB C/C(=N\OCc1nc2c3c4c(sc3ncn2n1)C(C)(C)NC(C)(C)C4)c1ccc(C)cc1 12561942 XSAGUYFAUDEGKH-RWPZCVJISA-N 448.596 4.748 30 40 IJEB O=C1N/C(=N\c2ccc(Br)cc2)S[C@@H]1Cc1cccc(C(F)(F)F)c1 12562073 OOLCNRYONYQPOM-CQSZACIVSA-N 429.261 4.930 30 40 IJEB COc1ccc(C2=NN(c3ccccc3)C(=O)/C2=N\Nc2cccc(C(F)(F)F)c2)cc1 13809863 AENRYIMACPAIIL-HFTWOUSFSA-N 438.409 4.933 30 40 IJEB COc1ccc(N[C@@H](C)C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1OC(F)F 22766207 FADFRJSBHQMHMD-LBPRGKRZSA-N 435.496 4.938 30 40 IJEB C=CCNc1nnc(SC[C@H](O)CO[C@H](c2ccccc2)c2ccccc2C)s1 24098030 VIPMOICCOWCKOR-UYAOXDASSA-N 427.595 4.704 30 40 IJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2Cc2ccco2)cc1 26458903 WJIANTBMYPFMLL-JOCHJYFZSA-N 435.451 4.768 30 40 IJEB CCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1 44858851 ILGBQPVHCYCHGG-HSZRJFAPSA-N 446.482 4.695 30 40 IJEB COC(=O)/C=C/C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C 118925310 AQYUDBVIVLGHDD-PELFAKFUSA-N 430.585 4.875 30 40 IJEB CC(C)c1ccc(/N=C/c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cc1 409379942 CUVHOBKLBQAVIG-ZVHZXABRSA-N 445.357 4.561 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc(OC)cc2)cc1 9462217 NVYXJAPXJANLSL-HSZRJFAPSA-N 444.487 4.662 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2nnnn2C2CCCCC2)n(C2CCCCC2)c1C 9500706 AZUHBTUEPAGOGC-UHFFFAOYSA-N 441.605 4.704 30 40 IJEB c1ccc(CN2Cc3cc4cc5c(cc4nc3S/C2=N\C[C@H]2CCCO2)OCO5)cc1 13511116 LRJZXFGFHYSUOB-KRXRYSOXSA-N 433.533 4.606 30 40 IJEB CCN(CC)c1ccc(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2Cl)c(O)c1 13941004 PQJHXPTTYJVUMK-JJFYIABZSA-N 436.368 4.975 30 40 IJEB CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)[C@H]1c1ccc2[nH]ccc2c1 32095671 GZGKLRDDIJUOFZ-JOCHJYFZSA-N 427.504 4.512 30 40 IJEB CCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccccc3Br)nc2c1 35291659 AGIXHWIIWJNVDV-UHFFFAOYSA-N 442.338 4.998 30 40 IJEB O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)c([N+](=O)[O-])c1 112255035 ZAQZFEFLSJNYGE-DJKKODMXSA-N 431.748 4.771 30 40 IJEB O=c1c2ccccc2nc(C2CCCCC2)n1N=Cc1cc(Cl)cc([N+](=O)[O-])c1O 409277103 ZAQUJKWLEBUBFN-UHFFFAOYSA-N 426.860 4.594 30 40 IJEB Cc1cc(N2CCCC2)c(F)cc1C=Nn1c(-c2ccccc2)nc2ccccc2c1=O 409408250 XCEJXFLVRIGDCK-UHFFFAOYSA-N 426.495 4.993 30 40 IJEB CCCC[C@H]1S/C(=N\N=C\c2cccc([N+](=O)[O-])c2)N(Cc2ccc(F)cc2)C1=O 2366662 KRNNLBUAWYIMTQ-YGAJUMRDSA-N 428.489 4.758 30 40 IJEB O=c1c2c3nc4ccccc4nc3n(/N=C/c3ccco3)c2ncn1CCC1=CCCCC1 2425034 DDOIMADFVLGKHN-JFLMPSFJSA-N 438.491 4.660 30 40 IJEB C[C@H](Sc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)Nc1cccc(C#N)c1 9469147 CAYNJIUDRZTCFZ-KRWDZBQOSA-N 425.517 4.925 30 40 IJEB Cc1cccc(NC(=O)CN2C(=O)CS/C2=C\C(=O)c2ccc(C(C)(C)C)cc2)c1C 13063460 CKEPPTIVPLKQIP-CFRMEGHHSA-N 436.577 4.839 30 40 IJEB C=CCn1c(COc2cccc(C)c2)nnc1SCc1nnc(-c2ccc(OC)cc2)o1 23968626 WNILFITXGNEAKG-UHFFFAOYSA-N 449.536 4.702 30 40 IJEB CC/C(C)=N/Nc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CC(C)(C)OC3 35126567 HQIGLKJMUPEHJQ-ZMOGYAJESA-N 426.542 4.505 30 40 IJEB CCCCCCCCOc1ccc(/C=C2\SC(=S)N(N3CCOCC3)C2=O)cc1 101018250 AAXXZXSWBULPDG-JZJYNLBNSA-N 434.627 4.874 30 40 IJEB CCOC(=O)c1ccc(N2C(=O)C(=O)/C(=C(/O)c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 103858580 UGHJXHWETGGXQG-HOGKFDNTSA-N 445.446 4.629 30 40 IJEB O=C1NC(=Nc2ccccc2)S/C1=C/c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1 408724191 HJGMWYBJQDYBOX-XSFVSMFZSA-N 445.456 4.706 30 40 IJEB COC(=O)c1cccc(-c2ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)o2)c1C 409034456 NNTLZTOQENUPSS-JAHAZDFLSA-N 426.288 4.756 30 40 IJEB CC[C@@H](C)NC(=O)c1c(N)n(/N=C/c2ccc(C(C)C)cc2)c2nc3ccccc3nc12 2386129 QVNQXTKUNKDKOV-NKZWWHGNSA-N 428.540 4.701 30 40 IJEB C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nc2sc(C)c(C)c2c1=O 2399233 MWOPBFSOQRSNKG-UHFFFAOYSA-N 433.986 4.953 30 40 IJEB CCCOc1cccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2ccco2)c1 4019613 GVVWXGFDOJXSBX-JOCHJYFZSA-N 435.451 4.986 30 40 IJEB C=CCc1ccc(OC(=O)Nc2ccc(S(=O)(=O)N(CCC)CCC)cc2)c(OC)c1 4994632 ZJTXXDYYQYQBJW-UHFFFAOYSA-N 446.569 4.845 30 40 IJEB Cc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2CCc2ccccc2)o1 9487350 CQRXYYUIMYNRJC-OSPHWJPCSA-N 443.499 4.732 30 40 IJEB N#Cc1ccccc1NC(=O)CNc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 12552725 HHGNYQUMWSGZNJ-UHFFFAOYSA-N 438.409 4.880 30 40 IJEB 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(-c2ccc(Cl)c(Cl)c2)o1 239090973 HNTJFVNJZYXPAF-BISJRSAGSA-N 427.287 4.640 30 40 IJEB C=CCOc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(c2ccc(C)c(C)c2)C1=O 408799889 JAUUEKRFZNGILA-PXLXIMEGSA-N 426.472 4.688 30 40 IJEB COc1cccc(/C=N/c2ccc(N3CCOCC3)cc2)c1OCc1cccc(C(=O)O)c1 408931451 LTILQQOUPIEQQT-WPWMEQJKSA-N 446.503 4.560 30 40 IJEB COCCN1C(=O)/C(=C/c2cccn2-c2ccc(OC)cc2)SC1=Nc1ccccc1 408951228 IJNRJBDLCXGOGJ-OUUDUQSLSA-N 433.533 4.736 30 40 IJEB CCc1ccc(N=C2NC(=O)/C(=C/c3cc(C)n(NC(=O)c4ccccc4)c3C)S2)cc1 409214777 YSYWDCZJKDXRTL-JCMHNJIXSA-N 444.560 4.943 30 40 IJEB C=CCOc1cccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)c1 9177139 FSZRDGRDFIBLJM-QHCPKHFHSA-N 444.462 4.564 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(C#N)c(Cl)c2)nc2sc(C)c(C)c2c1=O 9508060 DYVVLZVNJMFWTG-UHFFFAOYSA-N 444.969 4.517 30 40 IJEB C=CCOc1ccc(/C=C/C(=O)N(Cc2nnc(-c3ccccc3)o2)C(C)C)cc1OC 12816772 WSZDQSQWESTNFD-WYMLVPIESA-N 433.508 4.760 30 40 IJEB N#Cc1ccc(CN2CCN(C(=O)c3ccccc3-c3ncc(-c4ccccc4)o3)CC2)cc1 14181016 UYFMYEXOUTYGGK-UHFFFAOYSA-N 448.526 4.838 30 40 IJEB CC1(C)C(=O)O[C@@H](/C(=N/Nc2ccccc2)c2ccc(Br)cc2)C(C)(C)C1=O 15276626 XEEFBLGKLADXEK-WLXKGNRNSA-N 443.341 4.812 30 40 IJEB CCOc1cc(/C=C/C(=O)c2ccc(N3CCN(CC)CC3)c(F)c2)cc(Cl)c1O 15349252 ADZOXMWHBSMRTF-VMPITWQZSA-N 432.923 4.621 30 40 IJEB CC1(C)CC(=O)C2=C(C1)NC(Nc1nc3ccccc3s1)=N[C@H]2c1ccccc1[N+](=O)[O-] 16790326 LZHCOFPHRMMRJY-FQEVSTJZSA-N 447.520 4.960 30 40 IJEB CCOC(=O)c1c(C)oc2c1/C(=C/NC1CC(C)(C)NC(C)(C)C1)C(=O)c1ccccc1-2 100859173 RVTIPIKUKLOASH-RGEXLXHISA-N 436.552 4.868 30 40 IJEB COC(=O)c1cc(-c2ccc(/C=N/Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)ccc1Cl 409088099 FIWABOANLOAQNR-UFFVCSGVSA-N 444.787 4.649 30 40 IJEB C=CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(Cl)cc3Cl)c(OC)c2)C1=O 409148745 RDWFTFWMDGEGGY-RQZCQDPDSA-N 433.291 4.660 30 40 IJEB CCN(CC)C(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)c(C#N)c1C 872001 ZYASIJYJKJCIBM-UHFFFAOYSA-N 440.352 4.735 30 40 IJEB CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)/C1=N\Nc1ccc(C)cc1[N+](=O)[O-] 9057084 DHKZKZIMQZCOFJ-CLCOLTQESA-N 434.481 4.526 30 40 IJEB Cc1ccc(/N=C2/S/C(=C/c3ccc(Br)c([N+](=O)[O-])c3)C(=O)N2C)cc1 9305825 KRPJNADNOIUQME-WOLOTKMDSA-N 432.299 4.900 30 40 IJEB O=[N+]([O-])c1ccc(Cl)c(/C=N\n2c(S)nnc2-c2ccc(Cl)cc2Cl)c1 12465433 HRXJZSXOXAXJRF-GXHLCREISA-N 428.688 4.984 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(Cl)cc2C)nc2sc(C)c(C)c2c1=O 13751922 HYADDWOXFWYOLW-UHFFFAOYSA-N 433.986 4.953 30 40 IJEB N#Cc1c(O)nc(SCC(=O)Nc2cccc(Cl)c2)nc1-c1ccc(Cl)cc1 15859817 QCUMFHHCRDZVKR-UHFFFAOYSA-N 431.304 4.758 30 40 IJEB C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CC=C)[C@@H]2c2ccc(OCC=C)cc2)cc1 16741320 QSYSRRKCXBUXQO-HSZRJFAPSA-N 431.488 4.581 30 40 IJEB C=CCN1CC(Oc2ccccc2)=NC(SCC(=O)Nc2cc(Cl)cc(Cl)c2)=N1 57401466 GUOCOKUSWNPJQE-UHFFFAOYSA-N 449.363 4.915 30 40 IJEB CCCCCCCCOC(=O)CN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O 98050459 BPUZJMFUQNRCTP-TXFWVUOCSA-N 445.559 4.782 30 40 IJEB CCOc1cc(Br)c(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC 409041439 VWXUJQLFESIUEI-HCDFXORVSA-N 441.141 4.570 30 40 IJEB Cc1ccccc1/N=C/c1cc(Br)c(OCC(=O)O)c(Br)c1 409219014 MHQBSLAEUJWDGC-UFWORHAWSA-N 427.092 4.734 30 40 IJEB COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N[C@@H](C)c3ccccc3)C[C@H]1C)C2=O 604405044 OYUYSZCZONPIPF-CDEUHXGRSA-N 441.911 4.515 30 40 IJEB biogenic CCc1c(C)sc2nc(S[C@H](C#N)Cc3ccccc3)n(C[C@H]3CCCO3)c(=O)c12 12898182 HUGQWLDFCCLTSS-MSOLQXFVSA-N 439.606 4.735 30 40 IJEB COc1ccc(C(=O)C2=CN(c3ccc(F)cc3)c3cc(F)ccc3S2(=O)=O)cc1 32984381 FLWOKLCOFZRSGW-UHFFFAOYSA-N 427.428 4.623 30 40 IJEB Cc1cc(C)c(C#N)c(S[C@@H]2CC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)n1 101415156 JHCWZAHFAYEPPD-OAQYLSRUSA-N 429.501 4.787 30 40 IJEB CCc1cccc(CC)c1NC(=O)CSc1nc2cc(OC)c(OC)cc2cc1C#N 1355202 CIUACCROXZMXDQ-UHFFFAOYSA-N 435.549 4.979 30 40 IJEB C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)Oc2ccccc2)ccc1Cl 3278963 PLHYGVZNWFSUFS-UHFFFAOYSA-N 427.909 4.941 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccccc2F)c(C)c1 6089785 HOEODLNKJVUQIM-JOCHJYFZSA-N 432.451 4.711 30 40 IJEB COc1cccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2c2cc(C)on2)c1 8740758 XARDQSGJHSTVMP-JOCHJYFZSA-N 448.475 4.562 30 40 IJEB COc1cc(/C=C2/S/C(=N/c3ccccc3Cl)NC2=O)cc(Br)c1O 9235031 OYJUXOCIPXZXAI-RIYZIHGNSA-N 439.718 4.708 30 40 IJEB O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cc(F)cc(F)c1)n1nc(C(F)(F)F)nc1N2 9347787 HHXHOBRBANHULC-HXPMCKFVSA-N 446.379 4.991 30 40 IJEB COc1c(Cl)cc(Cl)cc1C(=O)NC(=S)Nc1sc2c(c1C#N)CCC2 17094754 RZUOSEYAFYQWSP-UHFFFAOYSA-N 426.350 4.551 30 40 IJEB Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(CC#N)cc2)c2ccc(C)cc2C)cc1 20235022 ASJMVWCPOIQPFB-UHFFFAOYSA-N 447.560 4.512 30 40 IJEB CCOc1ccc(C(=O)C2=CN(c3ccc(N(C)C)cc3)c3ccccc3S2(=O)=O)cc1 32984305 XWLNNMHOYRUDNI-UHFFFAOYSA-N 448.544 4.801 30 40 IJEB COc1ccc([C@H]2/C(=C(\O)c3ccc(F)cc3)C(=O)C(=O)N2c2nc(C)c(C)s2)cc1 102521101 OGCGODNOQIMXPG-WOOAAIBNSA-N 438.480 4.534 30 40 IJEB C[C@@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(CCc4ccccc4)[C@@H]3c3ccccc3)ccc2O1 102642999 GFGDSWNXNSYHBE-YJBPAFNHSA-N 439.511 4.674 30 40 IJEB C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(C)c(C)c2)SC1=S 408575903 OVFNNCGKSNWLID-MOSHPQCFSA-N 438.574 4.708 30 40 IJEB COCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Oc2ccccc2)c1 9370811 AGAPHKHNYQBLCX-HSZRJFAPSA-N 429.472 4.704 30 40 IJEB N#Cc1nc(Cc2cccc3ccccc23)oc1NC[C@@H](c1cccs1)N1CCOCC1 27794012 JZDHVNLTTNWQCU-QFIPXVFZSA-N 444.560 4.837 30 40 IJEB C=CCc1cc(CN2[C@@H]3CC[C@@H]2c2cnc4cc(C)nn4c2C3)cc(OCC)c1OCC 100143149 RQAXOGNVZCMPJB-IFMALSPDSA-N 432.568 4.825 30 40 IJEB COc1ccc(NC2=C/C(=N/S(=O)(=O)c3ccc(C)cc3C)c3ccccc3C2=O)cc1 100222817 SSYVZAYHYBHJKB-QYQHSDTDSA-N 446.528 4.682 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(C23CC4CC(CC(C4)C2)C3)o1 408580166 AVOFSQPGKFNZPR-UHFFFAOYSA-N 428.945 4.793 30 40 IJEB O=C(C1=C(O)C(=O)N(CCc2c[nH]c3ccccc23)[C@H]1c1ccco1)c1ccc(F)cc1 1413460 BGFKQPUJROEQAM-QFIPXVFZSA-N 430.435 4.721 30 40 IJEB C=CCOc1ccc(/C=C2/SC(N3CCN(c4ccc(Cl)cc4)CC3)=NC2=O)cc1 2365614 WZZPVGXOCTYGBE-LTGZKZEYSA-N 439.968 4.697 30 40 IJEB COC(=O)c1c(/N=C/c2cc(Br)cc([N+](=O)[O-])c2O)sc2c1CCCC2 4150701 ITQFIIWBZMNAPV-UFWORHAWSA-N 439.287 4.540 30 40 IJEB O=C(C1=C(O)C(=O)N(c2ccc(O)c(C(=O)O)c2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 8694878 HOQPKLGHFSBHQC-HXUWFJFHSA-N 449.846 4.527 30 40 IJEB C=CCn1c(=O)c2ccccc2n2c(=S)n(CN(C)Cc3ccc(C(C)C)cc3)nc12 12562486 ICXGSOGROXNYAN-UHFFFAOYSA-N 433.581 4.579 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCc5cc(O)c(OC)cc5[C@H]4C)[C@H]3C[C@@H]12 12874013 KWBZASDHYSHVQB-ZJCPUWJZSA-N 425.569 4.634 30 40 IJEB biogenic C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1ccc(C)cc1C 14133365 OAUQWDVLWWDMAI-UHFFFAOYSA-N 436.581 4.953 30 40 IJEB C=CCn1c(C)nn(CN2CCc3cc(OC)c(OC)cc3[C@H]2c2ccccc2)c1=S 14198108 SVFDNPOAOQAUBN-HSZRJFAPSA-N 436.581 4.531 30 40 IJEB C#CCOc1c(/C=N/Nc2c(F)c(F)c(F)c(F)c2F)cc(Br)cc1OC 16195315 JOOKCTTVYUMEKF-HCBMXOAHSA-N 449.173 4.611 30 40 IJEB COc1ccc(/C=C2/S/C(=N\c3ccccc3)N(NC(=O)Cc3ccccc3)C2=O)cc1 17220323 SVJPULAUVKWIBG-HNEFAFEWSA-N 443.528 4.573 30 40 IJEB C=CCn1nnnc1NCc1cc(Cl)c(OCc2ccccc2Cl)c(OCC)c1 22110953 JWPUFKCIDFVDTK-UHFFFAOYSA-N 434.327 4.756 30 40 IJEB N#Cc1ccc(S(=O)(=O)N(Cc2ccsc2)c2ccc(Br)cc2)cc1 48290727 OEZFSWGLNIKXHE-UHFFFAOYSA-N 433.352 4.778 30 40 IJEB CN1C(O)=NC(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(Cl)c1Cl 104134042 QKFDQSGLVSSVKL-CYBMUJFWSA-N 426.259 4.726 30 40 IJEB CCOc1cc(/C=C2\SC(=O)N(Cc3ccc(Cl)cc3)C2=O)ccc1OCC#N 106687283 UXIXLQKTWVMTGG-UNOMPAQXSA-N 428.897 4.878 30 40 IJEB O=C(O)COc1cccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)c1 408832630 RYDLBYPXMMPFLX-QFEZKATASA-N 440.565 4.903 30 40 IJEB COc1ccc(/N=C/c2cc(C)n(-c3cc(C(=O)O)cc(C(=O)O)c3)c2C)cc1Cl 408849279 VVPUXSKTMYHFAF-BHGWPJFGSA-N 426.856 4.903 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2ccccc2C#N)o1 409289372 MFRZIBKZDXMFMS-UHFFFAOYSA-N 447.292 4.735 30 40 IJEB C=CCOc1ccc(/C=C2\SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OCC 409327041 HAXRLQIAOFDAHV-UNOMPAQXSA-N 442.518 4.964 30 40 IJEB C=CCSc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2)s1 9088402 YTIAEJTYHYRUOB-HNNXBMFYSA-N 441.559 4.661 30 40 IJEB CCOC(=O)/C(C)=N/Nc1ccc([C@@](C#N)(C(=O)c2ccccc2)c2ccccc2)cc1 11692149 VZGQHHNTEWWTLG-SSGMYWTASA-N 425.488 4.730 30 40 IJEB CC1=C(C(=O)Nc2ccccc2C(F)(F)F)[C@@H](c2ccc(C#N)cc2)NC(=O)N1C1CC1 14022902 AZUKPOZVWHWHJV-HXUWFJFHSA-N 440.425 4.718 30 40 IJEB COc1cc(Br)c(Br)c(/C=N/c2cccc(C(C)=O)c2)c1O 16321996 HSOFUPDAEXSZFX-UFWORHAWSA-N 427.092 4.879 30 40 IJEB O=C1C2=C(C(=O)c3ccccc31)[C@H](c1c(O)ccc3ccccc13)c1sc(=O)[nH]c1S2 16779008 GZWUDYXNGYUPRH-KRWDZBQOSA-N 443.505 4.866 30 40 IJEB COc1cc(OC)c(/C=C2/SC(=Nc3ccc(C)cc3C)NC2=O)cc1Br 408723718 CYVPLPLFHNGLPH-GIJQJNRQSA-N 447.354 4.975 30 40 IJEB COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 780245 HMZUIKFSWGPSNT-UHFFFAOYSA-N 429.516 4.975 30 40 IJEB COc1ccc(C(=O)C2=C3NC(=O)c4c(sc(C)c4C)N3Cc3ccccc32)cc1OC 939686 JMBQGPDZOGWMJT-UHFFFAOYSA-N 446.528 4.697 30 40 IJEB O=C1N/C(=N/c2ccc(F)cc2)S/C1=C\c1ccc(OCc2cccc(C(=O)O)c2)cc1 2155788 OZSLOFJBZABULA-BKUYFWCQSA-N 448.475 4.995 30 40 IJEB C=CCNC(=S)N/N=C/c1ccc(OC)c(CSc2nc3ccccc3s2)c1 2220915 HJDTWQKQUPCSAY-WSDLNYQXSA-N 428.608 4.581 30 40 IJEB CSc1nc(Cl)c(/C=N/OC(=O)Nc2ccc(OC(F)(F)F)cc2)c(Cl)n1 2570673 PCGSGDQGIGMBKR-CGOBSMCZSA-N 441.218 4.987 30 40 IJEB C=CCn1c(SCC(=O)N2CC[C@@H](C)Sc3ccccc32)nnc1-c1cccnc1 9871883 KFWMCKZLTOXMGE-MRXNPFEDSA-N 437.594 4.536 30 40 IJEB CCOc1ccc(C(=O)/N=C2\c3ccccc3CN2c2ccc(C#N)cc2)cc1OCC 12658213 JVZNNDPSDPFUMN-AZPGRJICSA-N 425.488 4.963 30 40 IJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cccc(Cl)c1)n1nc(C(F)(F)F)nc1N2 17099207 VLEIFQAVCMRHKY-GTNSWQLSSA-N 434.805 4.959 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccc3c(c2)-c2ccccc2S(=O)(=O)N3CC=C)cc1 33271946 OHSPCQQQHCZXNL-UHFFFAOYSA-N 446.528 4.865 30 40 IJEB C[C@](C#N)(CCCSc1nc2ccccc2o1)NC(=O)Cc1ccc(OC(F)F)cc1 95394621 JJPPKDICSDRSIW-JOCHJYFZSA-N 445.491 4.943 30 40 IJEB C[C@H]1Cc2cc(/C(O)=C3\C(=O)C(=O)N(Cc4ccccc4)[C@@H]3c3ccccc3)ccc2O1 102646073 UBIABAWBMUVICY-GOBYDPEUSA-N 425.484 4.632 30 40 IJEB CC(=O)c1cccc(NS(=O)(=O)c2ccc(N/C=C/C(=O)c3ccc(C)cc3)cc2)c1 104566793 MTWBMDLHIZKSNB-CCEZHUSRSA-N 434.517 4.807 30 40 IJEB COCc1cc(C)nc(N/N=C/c2cc(C)n(-c3ccc(OC)c(Cl)c3)c2C)c1C#N 409064861 QMAQNDPSRLTCHG-RPPGKUMJSA-N 437.931 4.924 30 40 IJEB COc1ccc(/N=C/c2cc(Cl)c(OS(=O)(=O)c3ccccc3)c(OC)c2)cc1 409209076 FRHSZPRVKIZOHA-OEAKJJBVSA-N 431.897 4.876 30 40 IJEB CC(C)Oc1c(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cccc1[N+](=O)[O-] 409402906 GSPDAHAVSXIJEN-UHFFFAOYSA-N 428.448 4.641 30 40 IJEB FC1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)[C@]2(F)OC2(F)F)C(F)(F)C1(F)F 670418713 ZCRIRGLCDUYACV-QMMMGPOBSA-N 428.066 4.809 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(Cl)cc3Cl)C(=O)[C@@H]12 1501948 MHLQEKUNWVJTTL-YCIYHOANSA-N 448.305 4.743 30 40 IJEB biogenic C=CCOc1ccc([C@@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nnc(C)s2)cc1 2410674 KVLMRGVRWLQIGY-HXUWFJFHSA-N 445.500 4.576 30 40 IJEB CN1C(=O)C[C@@H](C(=O)Nc2ccccc2F)S/C1=N\c1ccc(Cl)c(Cl)c1 9428581 BARPMBZSDKCAHV-YUCJCZDXSA-N 426.300 4.723 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc(C)cc2)cc1Cl 9471341 FRNYKUOZPMHZRM-NRFANRHFSA-N 434.879 4.835 30 40 IJEB CCOc1ccc(N2C=C(C(=O)c3ccc(OC)cc3)S(=O)(=O)c3ccccc32)cc1 32984194 VKOCJOATHLJICA-UHFFFAOYSA-N 435.501 4.744 30 40 IJEB CN(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@]3(O)/C=C\CO)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1 91297652 RCOWGILQXUPXEW-HSIRNVEFSA-N 447.619 4.932 30 40 IJEB in-vitro C=CCNC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCN(Cc2ccncc2)CC1 257217887 DAZUDFDIPQRFKX-UHFFFAOYSA-N 425.576 4.876 30 40 IJEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OCc2ccccc2)c(C(=O)O)c1 408533689 ZVXKQBOBVDDKLM-STZFKDTASA-N 430.485 4.855 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C/c3cc(Br)cc([N+](=O)[O-])c3O)S2)c(C)c1 408720705 CMPUUESAQDRNMZ-CHHVJCJISA-N 448.298 4.571 30 40 IJEB COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(-c2cccc([N+](=O)[O-])c2)o1 408789425 QEQSZVFSFDPYTM-OAQYLSRUSA-N 442.427 4.596 30 40 IJEB C=CCOc1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1OCC 409406753 YQMWXQKXWJXOPQ-UHFFFAOYSA-N 425.488 4.909 30 40 IJEB COc1c(Cl)cc(Cl)cc1/C=C1\S/C(=N/c2ccc(C(=O)O)cc2)N(C)C1=O 1007653 JOXHXFDKQMQEGX-LJLXHGTCSA-N 437.304 4.934 30 40 IJEB CCCCNC(=O)c1c(N)n(/N=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3nc12 2251819 YFTFQCRYLPHBST-MUFRIFMGSA-N 442.567 4.876 30 40 IJEB COc1ccc(CN2C(=O)C[C@H](C(=O)Nc3ccccc3)S/C2=N\c2ccccc2)cc1 9076008 CVMVRSWYYAUVNB-MCMRFMRISA-N 445.544 4.856 30 40 IJEB O=C(N[C@H](C/C(O)=N/c1nc(C(F)(F)F)n[nH]1)c1ccccc1)c1ccccc1Cl 12974007 KFXQKHVTCFJKHL-CQSZACIVSA-N 437.809 4.626 30 40 IJEB C=CCn1c(SCC(=O)NC[C@H](C)c2ccccc2)nc2scc(C3CC3)c2c1=O 14236093 UDEQXYONPREDSV-HNNXBMFYSA-N 439.606 4.533 30 40 IJEB COc1ccc(/C=C2\Oc3c(ccc(O)c3CN(C)Cc3ccccc3)C2=O)cc1OC 20611220 JYJDCMXYOCDRDI-OYKKKHCWSA-N 431.488 4.658 30 40 IJEB biogenic COc1ccc([C@@H]2/C(=C(\O)c3cc4ccccc4o3)C(=O)C(=O)N2c2nccs2)cc1 102716971 PTIIHZGVJZQKFD-LFVOPCPISA-N 432.457 4.524 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2ccc(C)cc2)cc1)S(=O)(=O)c1ccc(C)cc1 224476983 YOLUGHPZISWDNK-UHFFFAOYSA-N 434.561 4.933 30 40 IJEB COc1cc(/C=N/OCc2ccccc2C#N)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] 408590742 HSFCAUSKSKGEEN-ZMOGYAJESA-N 448.391 4.726 30 40 IJEB Cc1ccc(N=C2NC(=O)/C(=C/c3ccc(Br)c([N+](=O)[O-])c3)S2)c(C)c1 408721241 NHNYWHQOHJKNSC-SXGWCWSVSA-N 432.299 4.866 30 40 IJEB CCOc1cc(C2C3=C(CCCC3=O)N(CCCOC)C3=C2C(=O)CCC3)ccc1OC 408894782 FZBBOJNXLWVTKB-UHFFFAOYSA-N 439.552 4.544 30 40 IJEB COc1ccccc1/C=C/C=C1\Oc2cc(OC(=O)c3ccc4c(c3)OCO4)ccc2C1=O 2104605 ODMILIWOBBXECQ-WDJNEDGGSA-N 442.423 4.816 30 40 IJEB biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OCc2ccccc2)c(OC)c1 3094415 MJTJEMJXYPCGCP-RUZDIDTESA-N 447.531 4.805 30 40 IJEB Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)o1 8861139 SZZVCVFNOWUYOH-OEAKJJBVSA-N 435.461 4.629 30 40 IJEB O=S(=O)(N/N=C/c1ccc(OCc2ccc(F)cc2)cc1)c1ccc2ccccc2c1 8861146 CMZRKMXEUUOAHZ-WGOQTCKBSA-N 434.492 4.870 30 40 IJEB N#Cc1ccccc1COC(=O)c1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1 13131346 FXUVWJFZOVRPCL-UHFFFAOYSA-N 432.435 4.869 30 40 IJEB C=CCn1c(SCc2ccc(F)cc2)nnc(Nc2ccc(Br)cc2)c1=O 28536862 OJBGIAYKKXYVCG-UHFFFAOYSA-N 447.333 4.762 30 40 IJEB C=CCOc1ccc(NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)cc1 30940569 DQNORDRORSRYGQ-UHFFFAOYSA-N 429.358 4.865 30 40 IJEB Cc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)C(C#N)(C#N)[C@H]3C=Cc4ccccc4N23)c(C)c1 34895405 WQPKITSKVGYYQI-ZNZIZOMTSA-N 430.511 4.983 30 40 IJEB CCCCCCCCNC(=O)c1ccc(N2C(=O)c3nc4ccccc4nc3C2=O)cc1 408978388 ZECWFSHYXVCNLF-UHFFFAOYSA-N 430.508 4.521 30 40 IJEB C#CCOc1ccc(C=Nn2c([C@@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 409332555 HFYBXFRCRRGANG-HNNXBMFYSA-N 438.325 4.567 30 40 IJEB N#Cc1ccc(NC(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)cc1 890792 DOPWXPCEMGFSKH-UHFFFAOYSA-N 432.402 4.904 30 40 IJEB N#CCSc1ccccc1NC(=O)COc1ncnc2sc(-c3ccccc3)cc12 3458985 NJKZPYHTLUUEAM-UHFFFAOYSA-N 432.530 4.991 30 40 IJEB Cc1ccc(S(=O)(=O)N/N=C(\CSc2ccc(N(C)C)cc2)c2ccccc2)cc1 5011375 XBNCWIASBHTQQF-WCWDXBQESA-N 439.606 4.536 30 40 IJEB N#CCn1c(CN[C@H]2CCCc3ccccc32)nc2scc(-c3ccccc3)c2c1=O 9170664 MZDNFIJCYVMFDF-NRFANRHFSA-N 426.545 4.816 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc2c(Cl)cc(C(F)(F)F)cn12 9507972 APULEZSMLRJMFE-UHFFFAOYSA-N 446.241 4.657 30 40 IJEB C#CCN1C(=O)S/C(=C\c2cn(CC(=O)Nc3ccc(Cl)cc3)c3ccccc23)C1=O 13880802 NODQKKZMUOKNDC-NDENLUEZSA-N 449.919 4.603 30 40 IJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)Nc1c(C)cccc1C 14133368 GFIKFYNFXGSSOC-UHFFFAOYSA-N 436.581 4.953 30 40 IJEB Cc1ccc(-c2csc3c(=O)n(C)c(SCC(=O)Nc4cccc(C#N)c4)nc23)cc1 23126909 HBAORIAWQLQTTK-UHFFFAOYSA-N 446.557 4.573 30 40 IJEB C/C(=N\N(C)C)[C@H](CN1CCCCC1)[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O 31841674 HDETYUCEXZKION-JYGXNERJSA-N 447.579 4.670 30 40 IJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccc(F)cc3)C(=O)N=C2O)cc1OC 59135234 XPTOTSCVABLRFR-OQLLNIDSSA-N 430.819 4.559 30 40 IJEB CC(C)c1ccc([C@H]2C(C(=O)/C=C/c3ccco3)=C(O)C(=O)N2CCCn2ccnc2)cc1 100914349 BIOYSYONEDKMJZ-LTDXDOBXSA-N 445.519 4.668 30 40 IJEB CSc1ccc(S(=O)(=O)Nc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1 223995390 YPZWJWAXZPWCQJ-UHFFFAOYSA-N 437.546 4.528 30 40 IJEB COc1cc(/C=N/c2ccc(N3CCOCC3)cc2)ccc1OCc1ccccc1C#N 408930707 AZPFVMICWMBJEF-MTDXEUNCSA-N 427.504 4.733 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(C(C)C)c1C 409324260 STARVZQLCFDKSO-UHFFFAOYSA-N 429.362 4.993 30 40 IJEB COc1cc(N2CCCC2)c(OC)cc1/C=C1\S/C(=N\c2ccc(C)cc2C)NC1=O 1005920 LRQZYGXEYOWZBR-XKZIYDEJSA-N 437.565 4.812 30 40 IJEB C=CCn1c(S[C@@H](C)C(=O)NCc2ccco2)nnc1-c1ccc(Cl)cc1Cl 9508534 KEHFORSSXHAZHX-LBPRGKRZSA-N 437.352 4.828 30 40 IJEB CC(C)(C)[C@@H]1CCc2c(sc(NC(=S)NC(=O)COc3ccccc3)c2C#N)C1 17095585 YAUJRPLVXPOOAO-CQSZACIVSA-N 427.595 4.663 30 40 IJEB COc1ccc(OC)c([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1 19315087 HPKUKLLSCVKVBR-QHCPKHFHSA-N 439.552 4.794 30 40 IJEB COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3CN3CCCC[C@@H]3C)C1=O)cn2C 20650911 NGWANGCPNJXOSG-SOAGAIGUSA-N 432.520 4.883 30 40 IJEB CCn1cc(/C=C2\Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)c2cc(OC)ccc21 28182665 XBBIHEASZAOLOL-RMORIDSASA-N 435.476 4.616 30 40 IJEB COc1ccc(Cl)cc1/N=C1/S[C@@H](CC(=O)Nc2c(C)cccc2C)C(=O)N1C 100633447 PWKHTSWLPRUZPA-BIBRTQAFSA-N 431.945 4.556 30 40 IJEB C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CC(C#N)(C#N)C(C#N)C#N 118918177 RTKFWGFLHGHLEO-XQLFKHJGSA-N 444.579 4.582 30 40 IJEB COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(OCC#N)cc2)C(=O)O)o1 408630756 AUXFKAZZOJOAQX-YVLHZVERSA-N 443.868 4.519 30 40 IJEB CCN1C(=O)/C(=C\c2cc(OC)c(O)c([N+](=O)[O-])c2)S/C1=N\c1cc(C)ccc1C 408910108 WHDWCNYAZIDLQJ-ZIKOHYJISA-N 427.482 4.550 30 40 IJEB N#Cc1ccccc1-c1ccc(/C=C2/SC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)o1 409237182 JWUAIYNCKQIQFZ-RGVLZGJSSA-N 447.447 4.632 30 40 IJEB CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1O[C@@H](C)CC 409285129 SUZACMVFEWKCKP-AWEZNQCLSA-N 428.330 4.781 30 40 IJEB COc1c(Cl)cc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1Cl 409300117 WYBYEEANLXQHNU-UHFFFAOYSA-N 441.112 4.665 30 40 IJEB CC1(C)CC(=O)C2=C(C1)N1CCc3cc4c(cc3C1=C[C@@H]2c1ccc2c(c1)OCO2)OCO4 9058572 YWFXQUPRWGIYQB-GOSISDBHSA-N 443.499 4.784 30 40 IJEB biogenic COc1ccc2c(c1)c(/C=C1/Oc3c(ccc(O)c3CN3C[C@H](C)C[C@@H](C)C3)C1=O)cn2C 20646738 VKYHRZAQGUHHKK-MNYIXBCESA-N 446.547 4.987 30 40 IJEB O=C1/C(=C/c2ccc(Br)cc2)Oc2c1ccc1c2CN(Cc2cccnc2)CO1 20650453 XBOGQYLMSWPHOU-FBHDLOMBSA-N 449.304 4.812 30 40 IJEB C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1 101231614 MZRRHVLYVIRWBQ-HVESIFNPSA-N 432.701 4.710 30 40 IJEB 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(-c2ccc(Cl)cc2Cl)o1 222325649 KAVJCDIIBKZEAM-NBZHIRILSA-N 427.287 4.640 30 40 IJEB CC(=O)C1=C(C)N=C2SCC(=O)N2[C@H]1c1ccc(-c2ccc(Br)cc2)o1 408719200 LXLMXVKENCFNFS-SFHVURJKSA-N 431.311 4.558 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N([C@@H](C)c3ccccc3)C(C)=C2C(=O)OC)cc1OC 408891877 DNLLHZVASOWSKT-SZHLLGMXSA-N 433.504 4.694 30 40 IJEB CCOc1ccc(/C=C2/S/C(=N\c3ccc(C(=O)OC)cc3)N(CC)C2=O)cc1OC 408906795 KMQFEKAZAIBUCP-ZSICUCBDSA-N 440.521 4.504 30 40 IJEB C=CCn1c(SCc2nc3ccccc3nc2C)nnc1[C@H]1COc2ccccc2O1 3487125 FVNKUBWEUCMLIR-OAQYLSRUSA-N 431.521 4.521 30 40 IJEB CCCOc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 9065546 IZNOGWRZHFVWPT-DEOSSOPVSA-N 442.515 4.957 30 40 IJEB N#CCc1ccc(NC(=O)COC(=O)c2oc3ccccc3c2COc2ccccc2)cc1 13016753 RCLCTIVROQBMON-UHFFFAOYSA-N 440.455 4.873 30 40 IJEB COc1cc(OC)c([C@H]2CC(=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)cc1OC 13567782 IBTBWFZKKHDPBW-GOSISDBHSA-N 435.520 4.876 30 40 IJEB O=[N+]([O-])c1ccccc1/C=N/n1c(-c2ccc(Cl)cc2)cs/c1=N\C[C@@H]1CCCO1 14360129 BUMIZKLJLZLOTN-DLXBZCEBSA-N 442.928 4.740 30 40 IJEB N#Cc1cccc(CN2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc4ccccc4c3)no2)c1 15675650 SZTZOOAMLOZHIU-DEOSSOPVSA-N 432.487 4.784 30 40 IJEB biogenic,in-vitro C=CCn1c(SCc2ccccc2)nnc(Nc2ccc(Br)cc2)c1=O 28527373 NYUGODULLHYQGS-UHFFFAOYSA-N 429.343 4.623 30 40 IJEB CCOC(=O)C1=C(c2ccccc2)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(NC(C)=O)cc1 36611763 XLYSRXFNVRETNF-QFIPXVFZSA-N 431.488 4.740 30 40 IJEB C=CCOc1c(Cl)cc(/C=C2/C(=O)N(c3ccccc3F)C(=S)N=C2O)cc1OC 59136126 LVHIWMJEQNIGOU-UKTHLTGXSA-N 446.887 4.724 30 40 IJEB O=C1C(=C2/C(=C/c3coc4ccccc4c3=O)C(=O)c3ccccc32)C(=O)c2ccccc21 68569286 AJIZZBPALADQOG-BKUYFWCQSA-N 430.415 4.906 30 40 IJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(OCc3ccc(Cl)cc3Cl)cc1)[C@H]1C=C[C@H]2C1 103908595 HHYJFDVMDIHQTN-VAKBJYOESA-N 441.314 4.713 30 40 IJEB O=C1[C@H]2[C@@H]3C=C[C@H](CC3)[C@H]2C(=O)N1/N=C/c1cn(Cc2ccccc2Cl)c2ccccc12 226694922 DAWWPKDRASIYIK-WVRODLAYSA-N 443.934 4.874 30 40 IJEB CCOc1ccc(N=C2NC(=O)/C(=C/c3ccc(N(CC)CC)cc3OC)S2)cc1 408743376 WCORNTYURAESRS-STZFKDTASA-N 425.554 4.832 30 40 IJEB C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc1CC=C 408981367 ARRLEODBOGASPD-UYRXBGFRSA-N 436.895 4.608 30 40 IJEB CN(C)c1ccc(/N=C\c2cc(Br)cc(I)c2O)cc1 409099389 RCDZFACXZGKYJX-NVMNQCDNSA-N 445.098 4.576 30 40 IJEB O=S(=O)(NC1C[C@H](C(F)(F)F)C[C@@H](C(F)(F)F)C1)c1ccc(C(F)(F)F)s1 643188074 MAMHXCCOIIWTTO-RNFRBKRXSA-N 449.360 4.955 30 40 IJEB C=CCn1c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)nc2ccccc2c1=O 3169269 RRAOTKFWFYMALU-UHFFFAOYSA-N 427.529 4.980 30 40 IJEB COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)Nc1ccccc1N[C@@H]2c1ccccc1Br 6177274 COGCFMUGYKGCBL-ZQBYOIRZSA-N 441.325 4.680 30 40 IJEB COCCN1C(=O)/C(=C/c2cc(OC)c(OC)cc2Cl)S/C1=N\c1ccccc1 9258970 SYVLQUJFZWEGLE-RINAVELBSA-N 432.929 4.608 30 40 IJEB Cc1cc(C)cc(N(CCC#N)C(=O)CSc2nc(C3CC3)n(-c3ccccc3)n2)c1 13120498 TZNYFFDGTQHBME-UHFFFAOYSA-N 431.565 4.801 30 40 IJEB CC(=O)/N=C1\NC(=O)/C(=C/c2cn(Cc3c(F)cccc3Cl)c3ccccc23)S1 16138776 ODCVTCOXYSRJHZ-OCKHKDLRSA-N 427.888 4.589 30 40 IJEB C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1cccc(C(C)=O)c1 17085056 SHFOICCXNUQYHN-AGHKFTSRSA-N 435.549 4.652 30 40 IJEB CCCCCCCOc1ccc(C(=O)N(Cc2ccc(C)o2)[C@@H]2CCS(=O)(=O)C2)cc1 100954741 BPSUZESADFJBPB-OAQYLSRUSA-N 447.597 4.767 30 40 IJEB O=C1NC(=Nc2ccccc2)S/C1=C\c1ccc(OCc2ccc(C(=O)O)cc2)cc1 408533123 XADLXBOGWQLJSX-STZFKDTASA-N 430.485 4.855 30 40 IJEB COCCCN1C2=C(C(=O)CCC2)C(c2cc(Cl)c(O)c(OC)c2)C2=C1CCCC2=O 408898287 PYDMWOMXWAHGET-UHFFFAOYSA-N 445.943 4.504 30 40 IJEB COc1ccc(N=C2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4C)o3)S2)cc1 408962753 UKZJYBSKUDQBLT-NDENLUEZSA-N 434.473 4.853 30 40 IJEB C#CCOc1c(Br)cc(Br)cc1CNc1ccc(OC)cc1 409137565 YFUSPWJIKWEFOS-UHFFFAOYSA-N 425.120 4.844 30 40 IJEB O=c1c2ccccc2nc(-c2cc3cc(Br)ccc3o2)n1N=Cc1cccnc1 409307152 TVXQAKYTPIXYIP-UHFFFAOYSA-N 445.276 4.849 30 40 IJEB CCOc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccco3)sc2c1 796051 OSTIQCZHNXHCCC-GOSISDBHSA-N 436.445 4.664 30 40 IJEB O=C(CCc1ccccc1)ON1C(=S)NC(c2ccccc2)(c2ccccc2)C1=S 1650167 DQLVBDHNMNLEDQ-UHFFFAOYSA-N 432.570 4.539 30 40 IJEB CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2ccccc2)cc1 2754626 PDBMGXVWENGVMT-VWLOTQADSA-N 431.532 4.901 30 40 IJEB Cc1ccc([C@@H]2C(C(=O)c3ccc(OC(C)C)cc3)=C(O)C(=O)N2Cc2cccnc2)cc1 8837869 ULLRHXNXDZCJFN-XMMPIXPASA-N 442.515 4.956 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2ccc(N(C)C)cc2)cc1 9272799 HNJZIBNJLPNIBR-QHCPKHFHSA-N 428.488 4.544 30 40 IJEB C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1cccc(OC)c1 9328563 DWFYYEZCSYQHSS-UHFFFAOYSA-N 444.354 4.877 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2ccncc2)n1-c1ccccc1 9353354 GGYJCLTZTNXJGG-UHFFFAOYSA-N 446.923 4.585 30 40 IJEB COc1ccccc1[C@H]1C(C(=O)c2cc3ccccc3o2)=C(O)C(=O)N1c1cc(C)on1 9463332 WTKAJEKSYCDIFE-NRFANRHFSA-N 430.416 4.521 30 40 IJEB C=CCn1c(SCC(=O)Nc2ncc(Cl)c(C)c2Cl)nnc1-c1ccccc1 9664936 NIAKQMWGWBFQTQ-UHFFFAOYSA-N 434.352 4.872 30 40 IJEB CCc1cc2c3c(c1)[C@@H](C)CC(C)(C)N3C(=O)/C2=N/c1cc(C(=O)OC)cc(C(=O)OC)c1 9971257 YGGVDHLBBHBBEH-OOMXYYAKSA-N 448.519 4.575 30 40 IJEB COc1ccc(/N=C2\Sc3nc4cc5c(cc4cc3CN2C[C@H]2CCCO2)OCO5)cc1 13511149 IUPXBUAVRYHPMA-KRXRYSOXSA-N 449.532 4.747 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2ccncc2)C1 19015830 FZDCXHJYODPSAN-SANMLTNESA-N 445.588 4.577 30 40 IJEB C=CCn1c(SCC(=O)N[C@@H]2CCCC[C@H]2C)nnc1-c1cc2cccc(OC)c2o1 33535859 UBTNMQAGXKJAOJ-NVXWUHKLSA-N 440.569 4.673 30 40 IJEB CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(CC)cc2)cc1 102519986 ZAIQTVAWLOBDIU-MOBKVPTQSA-N 432.476 4.570 30 40 IJEB O=C(Cn1cc(/C=N/OCc2cccc([N+](=O)[O-])c2)c2ccccc21)Nc1ccccc1 408587950 ARJLOBCMIPOWOW-AFUMVMLFSA-N 428.448 4.739 30 40 IJEB CCOC(=O)C1=C(NC(=O)c2ccccc2Cl)S/C(=C\c2ccc(C)cc2)C1=O 409052176 IOTIWLNEYCTFSH-ATVHPVEESA-N 427.909 4.510 30 40 IJEB CCN1C(=O)/C(=C/c2cc(OC)c(N3CCCC3)cc2OC)SC1=Nc1ccccc1 409095411 BBCZFOJOHJJVAC-IBORXNHRSA-N 437.565 4.928 30 40 IJEB CCOC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(OC)cc1 939691 SEHUHQRHBNSXPG-UHFFFAOYSA-N 428.492 4.916 30 40 IJEB CCOc1ccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3ccc(C)c(C)c3)S2)cc1 4996774 SXDGQQSFOSABRU-ZPKJPUMHSA-N 425.554 4.682 30 40 IJEB O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccc(OCc3ccccc3)cc1)n1ncnc1N2 9484238 DOCTXOQVILBHJS-DFBJGRDBSA-N 438.487 4.866 30 40 IJEB COc1ccc(-n2cnnc2SCc2c(C#N)oc3ccc(Br)cc23)cc1 9539936 HBMKUZGRVXUXLA-UHFFFAOYSA-N 441.310 4.949 30 40 IJEB Cc1ccccc1/C=N/Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1[N+](=O)[O-] 12562583 SVDDTDMEZTVFOU-LPYMAVHISA-N 444.900 4.803 30 40 IJEB CCCN(CCC)Cc1c(O)ccc2c1O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O 20610556 LHFNCSLVYWJRMH-STZFKDTASA-N 441.524 4.656 30 40 IJEB biogenic CCN(CC)S(=O)(=O)c1ccc(N/N=C(/C)c2ccc3ccccc3c2)c([N+](=O)[O-])c1 35262864 FOURCGZOVFVXMT-KQWNVCNZSA-N 440.525 4.615 30 40 IJEB C#CCOc1cc(Br)c(/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1OC 408818080 XUNJJNDTASMGBQ-WQRHYEAKSA-N 444.306 4.711 30 40 IJEB C=C(C)[C@H]1C[C@H](c2ccc3c(c2)OCO3)[C@H](C)O[C@@H]1c1cccc(F)c1OCC(=O)O 2037879054 KMGLTJCPVGGJQW-TWFFJXMTSA-N 428.456 4.844 30 40 IJEB COc1cc(/C=N/OCC(=O)N[C@@H]2CCCC[C@H]2C)ccc1OCc1ccc(Cl)cc1 8691166 LSDGMVNKTSYDPM-BVTBEYEISA-N 444.959 4.973 30 40 IJEB COc1cc(C#N)ccc1O[C@H](C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)c1ccccc1 9465857 MBBUGILIGJNBMP-NRFANRHFSA-N 437.839 4.887 30 40 IJEB CCn1c(SCC(=O)Nc2cc(Cl)ccc2C#N)nnc1-c1cccc(Cl)c1 9822774 MPRWCTUDLVBKTL-UHFFFAOYSA-N 432.336 4.874 30 40 IJEB COc1ccccc1C(=O)NC(=S)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 17095580 SGZJTXBLILGHNC-CYBMUJFWSA-N 427.595 4.906 30 40 IJEB CC1(C)CS/C(=N\Cc2ccccc2)N1C(=O)C1CCN(C(=O)c2ccsc2)CC1 102815102 YHKCFQJYSJQFDN-GYHWCHFESA-N 441.622 4.511 30 40 IJEB Cc1cc(Cl)ccc1N/N=C1\C(=O)N(C2CSC2)c2ccc(C(F)(F)F)cc21 223744246 POWIUMOFGVGJFL-UQQQWYQISA-N 425.863 4.945 30 40 IJEB C=CCN(c1cc(OC)c(Cl)cc1OC)S(=O)(=O)c1ccc(Br)cc1 224741360 SPMLLSIHKBIPRC-UHFFFAOYSA-N 446.750 4.501 30 40 IJEB C=CCc1cc(/C=C2\SC(=O)N(C)C2=O)cc(OC)c1OCc1ccc([N+](=O)[O-])cc1 408819318 PYXSHWPPOLWWFC-UNOMPAQXSA-N 440.477 4.577 30 40 IJEB CCOc1cc(/C=N\Nc2ccc([N+](=O)[O-])cc2)ccc1OCc1ccc([N+](=O)[O-])cc1 408910891 LUONFFNEWHROKA-UCQKPKSFSA-N 436.424 4.927 30 40 IJEB N#Cc1ccccc1COc1ccccc1/C=C1/NC(=O)N(c2ccc(Cl)cc2)C1=O 409225842 MCGFJFZVWTVLJH-FYJGNVAPSA-N 429.863 4.888 30 40 IJEB Cc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C#N)cc4)o3)C(=O)NC2=S)cc1Cl 409239893 NXMJCDSRUOFMNH-WOJGMQOQSA-N 447.903 4.611 30 40 IJEB Cc1ccc(C(=O)N2C[C@@H](C)C[C@@H](C)C2)cc1NC(=O)c1cnc(C(F)(F)F)c(C#N)c1 559137189 DQFMSYUPRUBLNE-OKILXGFUSA-N 444.457 4.651 30 40 IJEB C[C@H]1C[C@H](C(F)F)n2nc(C(=O)Nc3sc4c(c3C#N)CC[C@@H](C(C)(C)C)C4)nc2N1 1121008 VGXCVJYJBDMTEG-MISXGVKJSA-N 448.543 4.625 30 40 IJEB COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccc(C)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9357361 YLQBBGBORWYPKQ-JOCHJYFZSA-N 444.443 4.695 30 40 IJEB COc1ccccc1N(CCC#N)C(=O)CSc1nc2cc(Cl)cc(Cl)c2[nH]1 12635349 PXYNEEXFPKOGJV-UHFFFAOYSA-N 435.336 4.917 30 40 IJEB Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2sc(-c3ccsc3)nc2C)c1 22001624 UPVTWPVDAQEKDC-UHFFFAOYSA-N 439.562 4.901 30 40 IJEB N#Cc1ccc(N2CCC(C(=O)Nc3nc(-c4ccc5c(c4)CCCC5)cs3)CC2)nc1 25282274 IVVQBJSXHNZAGM-UHFFFAOYSA-N 443.576 4.811 30 40 IJEB COc1cccc([C@H]2C(C(=O)c3ccc(Cl)s3)=C(C(F)(F)F)Nc3ncnn32)c1 36611866 CBMSZUZTXORZEV-AWEZNQCLSA-N 440.834 4.716 30 40 IJEB Cc1ccc2nc(N/N=C/c3cc4c(cc3[N+](=O)[O-])OCO4)nc(-c3ccccc3)c2c1 58161102 LRVWQASSZBQRHY-WYMPLXKRSA-N 427.420 4.688 30 40 IJEB CCCN1C(=O)/C(=C/c2ccccc2OCC(=O)O)S/C1=N/c1ccc(OCC)cc1 100259737 ASUXVJNCCUDUFT-QIEPSYMVSA-N 440.521 4.563 30 40 IJEB C=CCN(c1ccc(C(=O)NCc2ccc(Cl)cc2)cc1)S(=O)(=O)c1ccccc1 224371079 YNWITLBLDNKRGP-UHFFFAOYSA-N 440.952 4.651 30 40 IJEB CC[C@H](C)Oc1ccccc1/C=N/Nc1nc(=Nc2ccccc2)nc(N2CCCCC2)[nH]1 408601961 MJXRKNZQRONWTQ-FIKCODCVSA-N 445.571 4.651 30 40 IJEB C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc(C(=O)O)ccc3Cl)c2C)SC1=S 408811216 MLIBOHYCDBQNRT-YVLHZVERSA-N 432.954 4.833 30 40 IJEB Oc1c(I)cc(Cl)cc1/C=N/Nc1ccc(C(F)(F)F)cn1 409074071 JZLXHRIMEGQEEG-DENHBWNVSA-N 441.578 4.510 30 40 IJEB COc1ccc(-c2cn(/N=C/c3ccc(Cl)cc3Cl)c(N(C(C)=O)C(C)=O)n2)cc1 1500071 SUDRRAWHCRZWEB-BHGWPJFGSA-N 445.306 4.647 30 40 IJEB COc1ccc([C@@H](CNC(=O)c2ccccc2-c2ccccc2C#N)N2CCCC2)cc1 8735922 XOFMOFMSZUKWNN-AREMUKBSSA-N 425.532 4.801 30 40 IJEB CCCCCCOc1ccc(OCCn2cc(/C=N/NC(N)=S)c3ccccc32)cc1 8986530 DOJDDVHDXVTLBV-YZSQISJMSA-N 438.597 4.847 30 40 IJEB N#Cc1ccc(CSc2nnc(NC(=O)COc3ccc4ccccc4c3)s2)cc1 9646084 PINAWVYCZLMALE-UHFFFAOYSA-N 432.530 4.873 30 40 IJEB CC1(C)CC(=O)c2cc(NC=C(C(=O)c3ccccc3)C(=O)c3ccccc3)c(=O)oc2C1 12856925 LVNPWFFYPFCHND-UHFFFAOYSA-N 441.483 4.857 30 40 IJEB COc1ccc(-c2ccc(/C=C/C(=O)c3ccc(N4CCOCC4)cc3)o2)c([N+](=O)[O-])c1 48252932 KXGQBQGGVCALBB-JXMROGBWSA-N 434.448 4.596 30 40 IJEB C=CCOc1cccc(NC(=O)c2cccc(N(C)S(=O)(=O)c3ccc(C)cc3)c2)c1 222547508 QEYZKWMZMFOPRL-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(C)c(C)c3)cc2)SC1=S 409358553 LNIGEDFLFBQXHW-DEDYPNTBSA-N 438.574 4.708 30 40 IJEB C=CCn1c(SCC(=O)c2ccc(OCC)cc2)nc2sc3c(c2c1=O)CCCC3 2439019 AHWWVRAJZWCIHP-UHFFFAOYSA-N 440.590 4.897 30 40 IJEB CCOc1cc(/C=N/Nc2ccc(Cl)cc2)ccc1OCCn1c([N+](=O)[O-])cnc1C 9715191 DGKOQMBQMWGBEI-ZMOGYAJESA-N 443.891 4.677 30 40 IJEB C/C(=N\c1cc(C)ccc1O)[C@H]1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F 9972304 JDYBYIQHSNNLSZ-JKHIYUEESA-N 432.427 4.984 30 40 IJEB COc1ccc(/C=N/Nc2nc(-c3ccc(I)cc3)cs2)cc1 14922511 HKPVSCCFVREGDI-VXLYETTFSA-N 435.290 4.869 30 40 IJEB Cc1ccc([C@@H]2/C(=C(O)/C=C/c3ccccc3)C(=O)C(=O)N2c2cccc(C(=O)O)c2)cc1 20358446 NMIGIRWMBHLPAF-YIUOCOAMSA-N 439.467 4.876 30 40 IJEB COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(O)cc4)CC3=O)Nc3onc(C)c32)c(OC)c1 21660492 HBRQNPVFCOIJLO-CMJOXMDJSA-N 432.476 4.664 30 40 IJEB CC1=NN(c2ccccc2)C(=O)[C@H]1/C=C1\SC(=Nc2cccc(Cl)c2Cl)NC1=O 408771667 ABYNPXAYHTUOOK-ATTDUZETSA-N 445.331 4.767 30 40 IJEB C#CCOc1ccc(C=Nn2c(-c3cc4ccccc4o3)nc3ccccc3c2=O)cc1OC 409298483 XCRXOYJIGUICLM-UHFFFAOYSA-N 449.466 4.713 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cccn1-c1ccccc1 1531282043 GQBZIKYHIBCHCQ-BUVRLJJBSA-N 435.325 4.784 30 40 IJEB Cc1ccc(N2C(=O)C(O)=C(C(=O)c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2F)cc1 1445619 QGYKQIOGFADGJB-OAQYLSRUSA-N 432.407 4.825 30 40 IJEB O=C1C(O)=C(C(C2=C(O)C(=O)c3ccccc3C2=O)c2ccccc2)C(=O)c2ccccc21 1598063 XWWLEUCIKOWDIV-UHFFFAOYSA-N 436.419 4.553 30 40 IJEB C=CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)Nc1ccc(F)c(Cl)c1 9307986 LFKXVMYUOURBLL-UHFFFAOYSA-N 446.935 4.875 30 40 IJEB N#CCCN(C(=O)CSc1nnc(Nc2cccc(Cl)c2)s1)c1ccccc1 9671325 FUEJZWZOCHYUDQ-UHFFFAOYSA-N 429.958 4.974 30 40 IJEB C=CCOc1ccc([C@@H]2c3c(-c4cc(C)ccc4O)n[nH]c3C(=O)N2CC=C)cc1OCC 11914096 VTKKMCULQIUNMC-RUZDIDTESA-N 445.519 4.785 30 40 IJEB S=C(NCc1ccccc1)N/N=C\c1cn(CCOc2ccccc2)c2ccccc12 83302534 JTZKMRDNCFNAOV-IMRQLAEWSA-N 428.561 4.719 30 40 IJEB C=C1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4CC=C5C[C@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C 95911256 ALTRINCJVPIQNK-CIFXXUKSSA-N 428.613 4.605 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1)S(=O)(=O)c1ccccc1 224469723 UDLJHMINHWQUPN-UHFFFAOYSA-N 440.952 4.969 30 40 IJEB COc1cc(/C=N/N=C/C2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)cc(OC)c1 255961504 YXESWTHQLXDHCY-QPHHCWAKSA-N 431.536 4.572 30 40 IJEB COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2ccccc2)cc1OC 1413331 CSPTUEAIJSNELC-QFIPXVFZSA-N 449.528 4.586 30 40 IJEB CC1(C)CC(=O)C(=Cc2cn(CCC#N)nc2-c2ccc(Br)cc2)C(=O)C1 3188547 DPKZSFGAXJOOLD-UHFFFAOYSA-N 426.314 4.568 30 40 IJEB COc1cc([N+](=O)[O-])cc(/C=N/c2sc3c(c2C#N)CCN(Cc2ccccc2)C3)c1O 4150749 BCAIDRBTVVWLQT-BRJLIKDPSA-N 448.504 4.551 30 40 IJEB CSc1nc(NCCOC(=O)c2ccc(Cl)cc2)c(C#N)c(-c2ccc(C)cc2)n1 9042141 UDBPXJWIWUBLPS-UHFFFAOYSA-N 438.940 4.968 30 40 IJEB CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc3c(c2)Nc2ccccc2S3)cc1 13149503 GLKVQUHWJWHUBQ-BUVRLJJBSA-N 439.562 4.996 30 40 IJEB CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](c5ccc(=O)oc5)C[C@@H]5O[C@@]54[C@@H]3CC[C@@H]2C1 27618500 PYQLJWZNYPKLBI-XMGMHOCXSA-N 426.553 4.829 30 40 IJEB C=CCOc1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2c2ccccc2)cc1 36092159 ZHHSUZKYBCETDJ-HAVVHWLPSA-N 425.444 4.994 30 40 IJEB Cc1ccc(NC(=O)c2cnn3c2NC2=C(C(=O)CCC2)[C@@H]3c2ccc(F)c(F)c2)cc1 44859346 YNJSUQWQJWLXQX-QFIPXVFZSA-N 434.446 4.744 30 40 IJEB Cc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1 102649373 BVHHMHSSOLMHJK-FYPOKDMHSA-N 439.511 4.940 30 40 IJEB COc1ccc2nc(N3C(=O)C(=O)/C(=C(/O)c4ccco4)[C@@H]3c3ccccc3)sc2c1 102882381 KHYSJJMFLSVBOI-WOOAAIBNSA-N 432.457 4.524 30 40 IJEB N#Cc1ccccc1CSc1nc2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)cc2s1 408750881 SVMNOZOIQJRTTR-MFRYECHYSA-N 443.553 4.772 30 40 IJEB O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2cc(Cl)ccc2Cl)o1 408876624 PKJMXLNVWDCRHV-GFODJXLSSA-N 427.287 4.640 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OC)c(OC)c1 409331394 CUHMNPSWYKBWTN-CYBMUJFWSA-N 444.329 4.572 30 40 IJEB C=CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21 1772820594 XIMGYPHSYIMHAW-UHFFFAOYSA-N 431.500 4.796 30 40 IJEB C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)Nc1cccc(C)c1 2224716 FSDLNGWGXJOFHS-UHFFFAOYSA-N 428.945 4.736 30 40 IJEB C=CCn1c(SCC(=O)c2ccc(OC(F)F)cc2)nc2sc(C)c(C)c2c1=O 2630004 BGHMNGZDRVGDPP-UHFFFAOYSA-N 436.505 4.837 30 40 IJEB COc1cc(/C=C/C(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)ccc1OCC#N 3353065 OCVWXUABCKKVBE-RIYZIHGNSA-N 427.456 4.704 30 40 IJEB COc1ccccc1[C@@H]1C(C(=O)c2ccc(OC(C)C)cc2)=C(O)C(=O)N1c1cc(C)on1 4041667 XGDCITZKJUDPQM-JOCHJYFZSA-N 448.475 4.562 30 40 IJEB CCOc1ccc(/N=C2\S[C@H](C(=O)Nc3ccccc3Cl)CC(=O)N2CC)cc1 9059045 OVLACMRKANQUTJ-NKWDDMGQSA-N 431.945 4.719 30 40 IJEB C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(OCCC)cc2)S/C1=N\c1ccccc1F 9601457 KRWFRZGBBWOABU-UOODYVSWSA-N 441.528 4.761 30 40 IJEB C=C(C)CSc1nnc(SCC(=O)Nc2sc(CC)cc2C(=O)OCC)s1 12738814 BONLPTJZEASRLK-UHFFFAOYSA-N 443.641 4.738 30 40 IJEB N#Cc1cc2c(nc1SCC(=O)Nc1ccc(Cl)cc1)CCN(Cc1ccccc1)C2 16479893 UGKFTQHSWVDUAC-UHFFFAOYSA-N 448.979 4.896 30 40 IJEB COc1cc2c(cc1OC)C(Cc1ccc(NC(=O)Nc3ccc(C#N)cc3)cc1)=NCC2 35623003 SRDAFSILWUJDLN-UHFFFAOYSA-N 440.503 4.807 30 40 IJEB COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn(Cc4ccccc4)c(=N)c32)cc1 101125118 FAHOUHBDELQUTQ-JOCHJYFZSA-N 441.531 4.587 30 40 IJEB O=S(=O)(N/N=C/c1ccc(OCc2c(Cl)cccc2Cl)cc1)c1ccccc1 408887245 OYWJUPHDFSMOFH-YDZHTSKRSA-N 435.332 4.885 30 40 IJEB COc1ccc(Br)c2c1/C(=N/OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)CC2 409149745 PILKKQHYJFNOHK-DEDYPNTBSA-N 439.649 4.527 30 40 IJEB C=CCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(OCC)c(OCC)c3)cc21 8959581 PCBPLWPVMAWGCE-UHFFFAOYSA-N 438.524 4.674 30 40 IJEB N#CCCN(C(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1)c1ccccc1 13985769 HFQHQXSFMPCPMY-UHFFFAOYSA-N 432.549 4.551 30 40 IJEB N#Cc1c(O)nc(SCC(=O)Nc2ccc(F)c(Cl)c2)nc1-c1ccc(Cl)cc1 15859812 FLNKEBHUYOZBHR-UHFFFAOYSA-N 449.294 4.898 30 40 IJEB COc1ccc(OC)c([C@H]2C(C(=O)Nc3ccccc3C)=C(C)NC3=C2C(=O)CCC3)c1 17953343 MNUGVYAZWGLKKP-DEOSSOPVSA-N 432.520 4.619 30 40 IJEB O=C1/C(=C/Nc2ccc(F)cc2)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21 20575781 PMFBUXDDBJGRJY-WQRHYEAKSA-N 432.473 4.513 30 40 IJEB C=CCn1c(S)nnc1-c1sc(NC(=O)c2csc(-c3ccccc3)n2)nc1C 24928192 VKEUXPUQNKGODT-UHFFFAOYSA-N 440.579 4.561 30 40 IJEB C[C@@H](Oc1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3Cl)NC2=O)cc1)C(=O)O 59302174 MYUOXSNUWLFMFF-XBDQXEDDSA-N 437.304 4.737 30 40 IJEB O=C1C(=O)N(C[C@H]2CCCO2)[C@H](c2ccccc2Cl)/C1=C(\O)c1ccc(Cl)cc1 102647150 WOPTWPFWTIOJOD-BCHZJAEDSA-N 432.303 4.594 30 40 IJEB O=C1C(=O)N(c2ccc(Cl)cc2)[C@H](c2ccccc2[N+](=O)[O-])/C1=C(\O)c1ccccc1 102865911 NYGTUBANFZHFRB-YDJIHCHBSA-N 434.835 4.875 30 40 IJEB COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OCc1cccc(Cl)c1 408891454 QTMBFVTZAUQXEF-ZVHZXABRSA-N 444.940 4.548 30 40 IJEB C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1c(C)cc(C)cc1C 409349978 WTFMZXQKVUJICE-UHFFFAOYSA-N 436.581 4.720 30 40 IJEB O=C1[C@@H](Cc2cccc([N+](=O)[O-])c2)S/C(=N\N=C\c2ccccc2)N1c1ccccc1 4151152 NFKSFHCOWVWCPA-JWIAKYGYSA-N 430.489 4.676 30 40 IJEB CC(C)(C)P(=NC(=S)NNCCC#N)(N1CCCCCC1)N1CCCCCC1 5496391 KCFLKOBOFPYEAN-UHFFFAOYSA-N 426.615 4.861 30 40 IJEB Cc1c(CCOC(=O)C23C[C@H]4C[C@H](CC(C)(C4)C2)C3)sc[n+]1CC(=O)c1ccccc1 13400591 DAXQJPQBDIYTPZ-ADXLDGDMSA-N 438.613 4.919 30 40 IJEB CC(C)c1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)cc1 15030203 LDLCBLQORMNVMK-UHFFFAOYSA-N 447.560 4.710 30 40 IJEB C/C(=N\N=C1\N=C(O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1)c1ccco1 16136729 YEOOPDYWERWCIB-DKNGMTOASA-N 425.297 4.767 30 40 IJEB COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(-c4cccc(OC)c4)nn32)cc1 17242794 UCFSCTXIAFOJQG-QFIPXVFZSA-N 430.508 4.620 30 40 IJEB COc1ccc(/C=N/c2ccc(N3CCCCC3)c(S(=O)(=O)N3CCCCC3)c2)cc1 100354182 PVVUBMKYSCWDGV-NCELDCMTSA-N 441.597 4.611 30 40 IJEB C=CCOc1ccc(/C=C2\C(=O)N(c3ccc(OCC)cc3)C(C)=C2C(=O)OC)cc1OC 408770259 VJCHFZIYAPIQEM-QNGOZBTKSA-N 449.503 4.536 30 40 IJEB CCOC(=O)COc1ccc(/C=C2/S/C(=N\c3c(C)cccc3C)N(CC)C2=O)cc1 408914402 WPLFMGWZZIJPSE-KRYARFEHSA-N 438.549 4.869 30 40 IJEB C=CCc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(OCC)c1OCc1ccc(Cl)cc1 409233561 SWPYOMLBGDXYPC-DEDYPNTBSA-N 440.927 4.959 30 40 IJEB CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OC(C)C 409317927 SRYUOHYWKSSQGB-UHFFFAOYSA-N 428.330 4.781 30 40 IJEB CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(Cl)ccc1O 1531333422 PJRKSXIXLAPJIZ-WMJRALALSA-N 434.721 4.914 30 40 IJEB CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCOC)[C@H]2c2ccc(C)cc2)cc1C 9380166 INLNHUJGFVLBGP-QHCPKHFHSA-N 437.536 4.707 30 40 IJEB COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc(OC)c1OC 17917879 MLEWXIAVOOIRRT-NRFANRHFSA-N 445.515 4.650 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccc(-c3cccs3)cc2)CCCN(C(=O)c2ccccn2)C1 19015787 WIYWTQNKCHZGKL-SANMLTNESA-N 445.588 4.577 30 40 IJEB Cc1nc(-c2cc(C)n(CC(=O)NCC#Cc3cccc(C(F)(F)F)c3)c2C)cs1 25454723 VOSSHAQHJQFPRG-UHFFFAOYSA-N 431.483 4.724 30 40 IJEB CCOc1ccc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(CC)c4)CC3)c2c1 44167683 ZCNKWAJRDCMRLQ-UHFFFAOYSA-N 428.536 4.923 30 40 IJEB CSc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(Cl)cc3)[C@@H]2c2ccccc2)s1 102592411 QDEZFSRFVPQGJB-IDTYTIONSA-N 443.937 4.540 30 40 IJEB C=CCN1C(=O)S/C(=C\c2ccc(OCC(=O)Nc3ccccc3F)c(Cl)c2)C1=O 107616278 UBBDPHXKAUJRLX-WQRHYEAKSA-N 446.887 4.719 30 40 IJEB O=C(O)c1ccc(Cn2cc(/C=N/c3ccc(N4CCOCC4)cc3)c3ccccc32)o1 408542640 MSVZVSWXWQEPRM-CVKSISIWSA-N 429.476 4.568 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1ccc(OCc2cccc3ccccc23)cc1 408723060 MHELRVAYNQWMNR-PVLLIBHLSA-N 436.511 4.950 30 40 IJEB C#CCOc1c(CC=C)cc(/C=N/n2c(-c3ccccc3)nc3ccccc3c2=O)cc1OC 1531382693 GUYGODPYIKXKCL-VUTHCHCSSA-N 449.510 4.695 30 40 IJEB CC(C)OC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCC(Cc2ccccc2)CC1 2347228 MPWMQEIPWLDEOS-OAQYLSRUSA-N 428.536 4.648 30 40 IJEB CCCOc1ccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc(OC)cc2)cc1 9508019 DMLYNVUCZZEVEG-QFIPXVFZSA-N 448.475 4.563 30 40 IJEB N/C(Cc1cccc2ccccc12)=N\OC(=O)COc1ccc(Cl)cc1Br 9601229 NBSQEBITHSEFTO-UHFFFAOYSA-N 447.716 4.693 30 40 IJEB C#CCOc1ccc([C@@H]2CC(=O)Nc3c2sc(C(=O)O)c3-c2ccccc2)cc1OC 15108191 LSAFTZQBCMMEOL-INIZCTEOSA-N 433.485 4.608 30 40 IJEB COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3cccs3)c2c1 15920347 CGJKVXLTVNEDNZ-NRFANRHFSA-N 448.500 4.652 30 40 IJEB Cc1ccc(/N=C2\C(=O)N(CN3CCC[C@@H](C)C3)c3ccccc32)cc1Br 16311789 CZUWYHNGYAZSMD-MQUBGCMGSA-N 426.358 4.914 30 40 IJEB C=CCn1c(SCc2ccccc2C)nnc(Nc2ccc(Br)cc2)c1=O 28527381 ZPQTVIGTKXPBBJ-UHFFFAOYSA-N 443.370 4.931 30 40 IJEB Cc1cc2c(c3c1C(=O)/C(=C/c1ccco1)O3)CN(C[C@@H]1CCCN3CCCC[C@H]13)CO2 32502309 KTDDRKXHYSUAPM-GDWUGHFKSA-N 434.536 4.621 30 40 IJEB O=C1N/C(=N\c2ccc(F)cc2)S/C1=C\c1cc(Br)c(N2CCCC2)o1 59249234 OWSAURHMMCZHGP-GDNBJRDFSA-N 436.306 4.673 30 40 IJEB C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5cccc(OC)c5)[C@H](C)C4)[C@H]3C[C@H]12 85867278 QJALQDMFCVLXKM-PDFBARFQSA-N 438.612 4.520 30 40 IJEB CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)cc2)[C@H]1c1ccc(Br)cc1 103098303 JSQQSCLGBSVVMK-LFVOPCPISA-N 444.325 4.680 30 40 IJEB CC(C)(C)c1ccc([C@H]2/C(=C(\O)c3cccs3)C(=O)C(=O)N2c2nncs2)cc1 104203872 YUBAYXRYTXKQTG-UYTDBDHRSA-N 425.535 4.523 30 40 IJEB CCOc1cc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)ccc1OCC#N 106685079 GWGHNCSXVOLQCJ-UNOMPAQXSA-N 428.897 4.878 30 40 IJEB Oc1c(I)cc(Br)cc1/C=N/c1ccc(F)cc1F 409104935 LJQAXSWKBYMYNI-NGYBGAFCSA-N 438.009 4.788 30 40 IJEB CCOC(=O)[C@H](Cc1ccc(/N=C/c2ccc(C)cc2)cc1)N1C(=O)c2ccccc2C1=O 825196 JSMDSMYBMTWTLX-QQNPRBCQSA-N 440.499 4.516 30 40 IJEB CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(C)/C(=N/c3ccc(C)c(Cl)c3)S2)c1 1310353 ZSFLOYFFJLURCM-YQMDHOPXSA-N 431.945 4.637 30 40 IJEB O=CC12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]12 1444193 CWMIWWYWPNNHFR-NSIFAMOJSA-N 429.475 4.590 30 40 IJEB biogenic CCOC(=O)c1sc2ncn(/N=C/c3cc(C)n(-c4ccc(C)cc4)c3C)c(=O)c2c1C 3214969 JBPWNNGFGBMMJZ-RPPGKUMJSA-N 448.548 4.541 30 40 IJEB COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CC(C)C)cc1OC 6015109 QTGHAFIUQFMDJL-FQEVSTJZSA-N 429.900 4.592 30 40 IJEB CCCC[C@H]1S/C(=N/S(=O)(=O)c2ccc(Cl)s2)N(c2ccccc2)C1=O 8828113 AOURTMNYYPXGMZ-RDCVWBNRSA-N 428.988 4.785 30 40 IJEB COc1ccc(/C=N/N=C2/S[C@H](C)C(=O)N2Cc2cccc3ccccc23)c(OC)c1 9379728 OETNOTIVCRANGB-MXHHXAMMSA-N 433.533 4.711 30 40 IJEB CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2cccc(OC)c2OC)C1=O 9721129 SOVYYAJMOGUKRT-AQTBWJFISA-N 425.506 4.556 30 40 IJEB C/C(=N\OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(Br)cc1 13142235 PBBYMTFPIRGIHF-HCBMXOAHSA-N 437.162 4.524 30 40 IJEB C#CCOc1c(Br)cc(/C=C2/C(=O)N(c3cccc(C)c3)N=C2C)cc1OC 13914545 OITKLLPFRDVOSU-WOJGMQOQSA-N 439.309 4.584 30 40 IJEB CCOc1cc(/C=C2/S/C(=N\c3cccc(C(=O)O)c3)N(CC)C2=O)cc(Cl)c1O 35656788 SQICJPAFCXRWTR-HLNFITAXSA-N 446.912 4.766 30 40 IJEB C=CCN(Cc1ccc(C(=O)Nc2ccc(CC)cc2)cc1)S(=O)(=O)c1ccccc1 224470168 KNSDBIIYIVQJPE-UHFFFAOYSA-N 434.561 4.878 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)CSc1n[nH]c(C23CC4CC(CC(C4)C2)C3)n1 408583494 VARLEHPLMOGZEU-UHFFFAOYSA-N 427.961 4.528 30 40 IJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(Br)cc2)no1 1450539 XPWAICQSOKBNLQ-GOSISDBHSA-N 439.265 4.528 30 40 IJEB C=CCn1c(COc2ccc(CC)cc2)nnc1SCC(=O)N1CCCc2ccccc21 3272505 AFNHBIQMBINENJ-UHFFFAOYSA-N 448.592 4.677 30 40 IJEB O=C1/C(=C/c2ccccc2Cl)Oc2cc(OS(=O)(=O)c3ccc(F)cc3)ccc21 9419170 MZJZIKXIHBHQKQ-JAIQZWGSSA-N 430.840 4.863 30 40 IJEB C=CCn1c(SCC(=O)Nc2cccc(-c3csc(C)n3)c2)nnc1-c1ccncc1 9882571 IJLSICQKESLKQR-UHFFFAOYSA-N 448.577 4.689 30 40 IJEB CCOC(=O)[C@H](Oc1ccc2c(c1)O/C(=C\c1cccc(OC)c1)C2=O)c1ccccc1 11869177 FQECQSFSLPSTOO-LWUPDDLQSA-N 430.456 4.995 30 40 IJEB biogenic CCCOc1ccccc1/C=N/N=C1/NC(=O)[C@H](Cc2c(Cl)cccc2Cl)S1 12194708 FXSPEMWLJSPJPI-KCDOPAPYSA-N 436.364 4.946 30 40 IJEB Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(Cl)c2)s1 13691628 KTSKHDOXTVGGHW-SFHVURJKSA-N 439.924 4.587 30 40 IJEB CCOc1ccc([C@H]2C3=C(C[C@H](c4ccco4)CC3=O)Nc3nc(C(F)(F)F)nn32)cc1 19640109 IBGBIGHQDNOMQT-DJJJIMSYSA-N 444.413 4.704 30 40 IJEB CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)Nc1ccc(F)cc1 20035477 ZKFIVYPYGUDPDQ-UHFFFAOYSA-N 445.446 4.705 30 40 IJEB CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(Cc2ccc(F)cc2)CC1 20057562 FGTZBLWAVSVERW-UHFFFAOYSA-N 427.527 4.691 30 40 IJEB CC1=CC(=O)/C(=C2/C[C@@H](c3ccc(Br)cc3)Nc3ccccc3N2)C(=O)O1 102437560 COIPLQLDXBSOQY-DMEQXSTQSA-N 425.282 4.702 30 40 IJEB C=CCN(Cc1ccc(C(=O)N[C@@H](C)CCC)cc1)S(=O)(=O)c1ccc(Cl)cc1 224482545 OVMBNUZRKZRAIZ-KRWDZBQOSA-N 434.989 4.635 30 40 IJEB Clc1ccccc1/C=C/C=N/Nc1nc(=Nc2ccccc2)[nH]c(=Nc2ccccc2)[nH]1 408727515 QEFSCQOPEBOVFX-SIHUITKZSA-N 441.926 4.967 30 40 IJEB O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1OCc1cccc3ccccc13)[C@H]1C=C[C@H]2CC1 409145017 MLGOEQXUJBNOLS-IIRYJXFOSA-N 436.511 4.950 30 40 IJEB C=CCOc1ccc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2cccc(Cl)c2)cc1 2085864 UICNCGHWMNEZBP-QFIPXVFZSA-N 433.895 4.816 30 40 IJEB O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccc(OCc3ccccc3)cc1)n1ncnc1N2 9484245 DOCTXOQVILBHJS-CLOONOSVSA-N 438.487 4.866 30 40 IJEB Cc1sc2nc(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)n(C3CCCC3)c(=O)c2c1C 12785361 UJDORIDKXXBTAD-OYHNWAKOSA-N 446.642 4.725 30 40 IJEB Cc1c(C#N)c(NC(=O)CN[C@H](C)c2ccc3c(c2)CCCC3)n(Cc2ccco2)c1C 12913349 OHRITKITJDEREF-GOSISDBHSA-N 430.552 4.786 30 40 IJEB C=CCN(C(=O)CSc1nc(-c2ccccc2)cn1N)c1nc(-c2ccccc2)cs1 13113117 JIFUIRQKWIBOOV-UHFFFAOYSA-N 447.589 4.699 30 40 IJEB Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(Br)c2)no1 13127632 ZHLANJWYLHLFNK-SFHVURJKSA-N 439.265 4.528 30 40 IJEB CN1C(=O)N(C)C(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(Cl)c(Cl)c1 17195086 QQYFLALKOMUAIV-OAHLLOKOSA-N 440.286 4.864 30 40 IJEB C=CCNC(=O)C1(Cc2ccc(-c3ccccc3F)cc2)CCN(C(=O)C2CCC2)CC1 72345213 KIHNAXBVPRCEDG-UHFFFAOYSA-N 434.555 4.746 30 40 IJEB COCC/N=C1\Sc2nc3c(cc2CN1C1CCCCC1)c(C)nn3-c1ccccc1 257250512 JMVQXXWFJLKABK-IZHYLOQSSA-N 435.597 4.972 30 40 IJEB C=CCn1c(S[C@H](C)C(=O)Nc2ccc(C(C)=O)cc2)nc2cc(Cl)ccc2c1=O 8719651 ODBQNIDPXOIPPW-CQSZACIVSA-N 441.940 4.558 30 40 IJEB N#Cc1ccccc1NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccc(F)cc1 9285604 JATHERLKUXWPBZ-UHFFFAOYSA-N 429.480 4.676 30 40 IJEB C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3F)ccc2O1 9423993 YARJMVLTVUCMQG-RCDICMHDSA-N 433.435 4.521 30 40 IJEB COc1cc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc2sc(=O)oc12 16195902 AKDZHKLTFCCQTD-FZZGJVLGSA-N 440.296 4.884 30 40 IJEB O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cccc(Br)c1)n1ncnc1N2 18197387 SMVIZPHPFXYLIN-KZULUSFZSA-N 427.327 4.518 30 40 IJEB N#C[C@](F)(Br)C(F)(F)[C@](F)(Br)[C@](F)(Cl)C(F)(F)F 100928769 UYAKDDDHGRMLKH-FLRLBIABSA-N 433.318 4.734 30 40 IJEB CCCN1C(=O)[C@H](CC(=O)Nc2ccc(C(C)=O)cc2)S/C1=N/c1ccc(Cl)cc1 105757733 GBIOZLXFAVQGNC-YPYXJLKGSA-N 443.956 4.913 30 40 IJEB CCOc1cc(/C=N\O)cc(I)c1OCc1ccc(F)cc1Cl 216825977 RJGLEABXYHBVRE-ZBKNUEDVSA-N 449.647 4.870 30 40 IJEB O=C(Cn1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c2ccccc21)Nc1ccc(Cl)cc1 409102674 VVZZDQRPJRSDSJ-BRJLIKDPSA-N 448.870 4.683 30 40 IJEB O=C1[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C(=O)N1/N=C/c1cccc(OCc2cccc3ccccc23)c1 409149820 RRIHFPNUFUCBOD-PVLLIBHLSA-N 436.511 4.950 30 40 IJEB COC(=O)c1ccc(C)c(/N=C/c2cccc(OC)c2OCc2ccc(C(=O)O)cc2)c1 409186729 HBKFUGIZPFQEPP-VULFUBBASA-N 433.460 4.818 30 40 IJEB C#CCOc1c(I)cc(/C=C2\Sc3ccccc3C2=O)cc1OC 409313818 DGIQGVAZDSJNPX-BOPFTXTBSA-N 448.281 4.641 30 40 IJEB C=CCOc1ccccc1C=Nn1c(CCC)nc2ccc(Br)cc2c1=O 409322514 KEQYVNZLIRKRPG-UHFFFAOYSA-N 426.314 4.559 30 40 IJEB CC(C)CN(CC(C)C)c1nc2ccccc2nc1[C@H](C#N)C(=O)NCCc1ccccc1 2284663 OISMIJBIXSBLKV-QFIPXVFZSA-N 443.595 4.714 30 40 IJEB Cc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Oc3ncn4nc(-c5cccnc5)nc4c32)cc1 9429826 TXXHIMWPEUGGQC-HXUWFJFHSA-N 437.503 4.662 30 40 IJEB C[C@H](OC(=O)c1ccccc1Sc1ccccc1C#N)C(=O)Nc1ccc2c(c1)OCO2 9883513 QJXPYKHGSCVGBI-HNNXBMFYSA-N 446.484 4.622 30 40 IJEB O=C(/C=C1/S/C(=N/Cc2ccccc2)N(Cc2ccccc2)C1=O)Nc1ccc(F)cc1 9892279 WIFGYCCMPQJFHL-MDJVAVCCSA-N 445.519 4.980 30 40 IJEB CCOc1cc(Br)c(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1OC 23380885 LFCBXRBRMRJQQA-UHFFFAOYSA-N 446.341 4.557 30 40 IJEB COc1cccc(/C=N\Nc2nnc(N/N=C/c3cccc(OC)c3)c3ccccc23)c1 31669981 GVQNNORKOGKFBX-WFOJNGAISA-N 426.480 4.539 30 40 IJEB COc1cc(/C=C2/SC(Nc3cccc(C(F)(F)F)c3)=NC2=O)ccc1OCC#N 96401240 ZIKPFVMAAKLKOE-LICLKQGHSA-N 433.411 4.699 30 40 IJEB O=C1ON=C(c2cccc(I)c2)/C1=C/c1ccc(Cl)cc1Cl 101662605 GLUXBVMSDOJSMW-QPEQYQDCSA-N 444.055 4.943 30 40 IJEB Cc1ccc(/C(O)=C2\C(=O)C(=O)N(CCc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 102532544 AMPUFZZAMWGBAY-ZHHPLPSFSA-N 442.471 4.568 30 40 IJEB CCN(CC)CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@@H]1c1ccc(Cl)cc1 102569776 ZCWAEYIXJAXSEZ-NHFXJNLRSA-N 447.362 4.757 30 40 IJEB COc1ccc(/C(O)=C2\C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(C(C)(C)C)cc2)cc1 102649636 YYBVXZPROMUFEI-SRUWONCDSA-N 449.547 4.593 30 40 IJEB CC/N=C1/S/C(=C/c2cc(Br)c(OCC)cc2OCC)C(=O)N1CC 408929724 NBFNHYTYEJQLIB-WOLOTKMDSA-N 427.364 4.559 30 40 IJEB O=C1NC(=Nc2ccc(Cl)c(Cl)c2)S/C1=C\c1ccc(N2CCOCC2)cc1 409095163 HCOBKBLBTUNJGS-WQRHYEAKSA-N 434.348 4.722 30 40 IJEB CCN(CC)c1ccc(NC2=CC(=O)C(Nc3ccc(N(CC)CC)cc3)=CC2=O)cc1 1591936 TYOBLOXDFRGHSU-UHFFFAOYSA-N 432.568 4.823 30 40 IJEB COc1cc2c(cc1OC)[C@@](C#N)(CC#Cc1ccccc1)N(C(=O)c1ccccc1)C=C2 5811914 BMLXSEYYTKUTAC-NDEPHWFRSA-N 434.495 4.991 30 40 IJEB CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(C(C)C)cc2)cc1 12615775 RDHHXBZJKZMGEP-HSZRJFAPSA-N 437.536 4.824 30 40 IJEB CCc1cccc2c(C(=O)[C@@H](Sc3nc(=O)[nH]c(C)c3C#N)c3ccccc3)c[nH]c12 14232940 SJXCRGIESDKICT-QFIPXVFZSA-N 428.517 4.710 30 40 IJEB CC(=O)c1cccc(NC(=O)C[n+]2cc(-c3ccc(Cl)c(Cl)c3)n3c2CCC3)c1 17207126 REDCVPGMLAATAS-UHFFFAOYSA-O 429.327 4.537 30 40 IJEB COc1ccc(/C=C/C(=O)N(Cc2ccc(C#N)cc2)Cc2cccc(F)c2)c(OC)c1 40146402 GWFNKNZZMFHXGM-ACCUITESSA-N 430.479 4.957 30 40 IJEB O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1/C=N/c1ccc(Nc2ccccc2)cc1 408740576 HBVDBXSFVQVMST-UMFTVLFGSA-N 448.935 4.850 30 40 IJEB Cc1cc(N=C2NC(=O)/C(=C/c3ccccc3[N+](=O)[O-])S2)cc(C)c1Br 408767522 YCYHUCIMUDAWJH-DHDCSXOGSA-N 432.299 4.866 30 40 IJEB C=CCOc1ccc(Br)cc1/C=C1\S[C](Nc2ccccc2F)NC1=O 408813045 CYQGOAKPMVYDRE-UHFFFAOYSA-N 434.310 4.916 30 40 IJEB CCOc1ccc(C=Nn2c([C@H](C)CC)nc3ccc(Br)cc3c2=O)cc1 409313874 JHJRCWUUNGSUTQ-CQSZACIVSA-N 428.330 4.953 30 40 IJEB N#Cc1ccc(N2CC[C@@H](C(=O)N3CC=C(c4ccccc4C(F)(F)F)CC3)C2)c(F)c1 1265871208 IFQJFWWIDGLEAZ-GOSISDBHSA-N 443.444 4.858 30 40 IJEB CCNc1ccc(Br)cc(C(=O)/C=C/c2ccccc2Br)c1=O 8398011 SFNVXOXKZCHRAG-JXMROGBWSA-N 437.131 4.900 30 40 IJEB CSc1nnc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2cccc(Cl)c2)s1 9014490 GAJVLYFOTOBSKR-HNNXBMFYSA-N 443.937 4.696 30 40 IJEB C=CCn1c(S[C@H](C(=O)N2CCCCC2)c2ccccc2)nnc1-c1ccccc1OC 13112765 MYPCITHTAFLYEN-QFIPXVFZSA-N 448.592 4.986 30 40 IJEB CC/N=C1\S/C(=C\c2cc(C)n(-c3ccc(C(=O)O)c(Cl)c3)c2C)C(=O)N1CC 59247882 BUKOSPUUZXANBJ-MBCVIIHWSA-N 431.945 4.758 30 40 IJEB COCCN1C(=O)C(=O)/C(=C(/O)c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)c(Cl)c1 102530355 TVKSCAWUSKTCBO-GROYHEBESA-N 440.710 4.715 30 40 IJEB CC/N=C1\S/C(=C\c2cc(Br)c(O[C@@H](C)CC)c(OC)c2)C(=O)N1CC 408852236 FBZNDXVLHIPWQR-HYAYPYNUSA-N 441.391 4.947 30 40 IJEB C=C[C@@H](C)N1C(=O)S/C(=C\c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C1=O 409389557 BZHAXBVSTFRQMX-LPKQHDGYSA-N 436.489 4.680 30 40 IJEB CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OCc2ccc(F)cc2)cc1 1014188 RYERKEZQRVCIEU-DEOSSOPVSA-N 435.495 4.936 30 40 IJEB CCOc1cc(/C=C2/S/C(=N/c3ccc(C)c(Cl)c3)NC2=O)ccc1OCC#N 9323833 VLNJDKOHOAXGFP-YBFXNURJSA-N 427.913 4.841 30 40 IJEB Cc1c(C#N)c(NC(=O)CSc2ncnc3ccccc23)n(Cc2ccc(F)cc2)c1C 9639099 SHEDIUZEZRNYCF-UHFFFAOYSA-N 445.523 4.838 30 40 IJEB C=CCN1c2ccc(C(=O)NCc3ccc(Cl)cc3)cc2-c2ccccc2S1(=O)=O 33271909 BAQMCSBBYIQALR-UHFFFAOYSA-N 438.936 4.632 30 40 IJEB CCCCCCCN1C(=O)/C(=N/NCC(=O)Oc2ccc(Cl)cc2)c2ccccc21 95666241 ZJYFDSIRTZJQDX-XTCLZLMSSA-N 427.932 4.556 30 40 IJEB C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC1(O)C(=O)c2ccccc2C1=O 118928839 NDGAEZMCRKSCSO-JJAANBCZSA-N 448.559 4.671 30 40 IJEB C=CCOC(=O)c1ccc2[nH]c(-c3cc(I)ccc3Cl)nc2c1 226236417 CDVAESXMVZTWBA-UHFFFAOYSA-N 438.652 4.831 30 40 IJEB O=[N+]([O-])c1cccnc1N/N=C/c1ccc(OCc2ccc(F)cc2)c(Br)c1 409098004 IBURDMTXWVGLES-FOKLQQMPSA-N 445.248 4.916 30 40 IJEB C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cccc2ccccc12 997980 PGPPCMHVQZQPGL-UHFFFAOYSA-N 430.533 4.927 30 40 IJEB C=CCOc1cccc(NC(=O)c2ccc(C)c(NS(=O)(=O)c3ccc(C)cc3)c2)c1 10363014 QMSTUYNBPWYADK-UHFFFAOYSA-N 436.533 4.921 30 40 IJEB N#Cc1ccc(Cl)cc1NC(=O)COC(=O)CCCOc1ccc(Cl)cc1Cl 12591039 GZXOSMWPJVQHBE-UHFFFAOYSA-N 441.698 4.859 30 40 IJEB Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 13551264 PBVULEZWBQTRCN-FQEVSTJZSA-N 447.362 4.832 30 40 IJEB C[C@@H]1CCc2c(sc(NC(=S)NC(=O)c3cccc(Br)c3)c2C#N)C1 17098769 FMKABNJTONABQM-SNVBAGLBSA-N 434.384 4.634 30 40 IJEB C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CCCN(C(=O)c2ccccn2)C1 19015793 KFIDIKQMIDBQNE-MUUNZHRXSA-N 439.559 4.516 30 40 IJEB N#Cc1c(N)nc(SCC(=O)c2ccc(Br)cc2)c(C#N)c1-c1ccccc1 19804944 KNGQPNYSHKFOTO-UHFFFAOYSA-N 449.333 4.812 30 40 IJEB Clc1ccc(CN2CCN(/N=C/c3c(-c4ccccc4)nc4ccccn34)CC2)cc1 25326491 IEINEVGSOAXDJU-OVVQPSECSA-N 429.955 4.806 30 40 IJEB CC(=O)Nc1ccc(/N=C/c2c(Nc3cccc(Cl)c3)nc3ccccn3c2=O)cc1 27024472 MATWCWSEXQJNPJ-AFUMVMLFSA-N 431.883 4.801 30 40 IJEB CCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccc(N4CCCC4)cc3)nc2c1 35311862 SMFUHHDRFCFZIE-UHFFFAOYSA-N 432.549 4.836 30 40 IJEB Cc1ccc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2cccc(C(=O)O)c2)cc1 100136400 WQPLAGZZCCFATH-ZHSJKAEUSA-N 439.467 4.876 30 40 IJEB C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N(C)c3ccc(C)cc3)c2)cc1 224147474 BYJADICKBPFBKN-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB C=CCn1c(SCC(=O)NC2CCCCCC2)nc2sc3c(c2c1=O)CCCCC3 3426417 DRSKTRDLIMUFRN-UHFFFAOYSA-N 445.654 4.844 30 40 IJEB CCc1cccc(CC)c1NC(=O)[C@H](C)Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 9042060 DJSQDLHVMBRJPV-HNNXBMFYSA-N 432.549 4.553 30 40 IJEB COc1cccc(/C=C2\Oc3cc(OCC(=O)Nc4c(C)cccc4C)ccc3C2=O)c1 9058855 BIAOTEQNRDSUQU-QRVIBDJDSA-N 429.472 4.946 30 40 IJEB C=CCn1c(SCc2cc(Cl)c3c(c2)OCCO3)nnc1-c1ccc(OC)cc1 9778197 HZXQLOCCGLGQME-UHFFFAOYSA-N 429.929 4.857 30 40 IJEB CC1=C(C(=O)OC(C)C)[C@@H](c2ccc3c(c2)OCO3)C2=C(C[C@H](c3ccccc3)CC2=O)N1 19643501 ZHJYQTXRGPQHTK-UQBPGWFLSA-N 445.515 4.729 30 40 IJEB CCNC(=S)N/N=C/c1cc(Cl)c(OCc2ccc3ccccc3c2)c(OC)c1 33721567 PVLMXWCHNLWKQC-DHRITJCHSA-N 427.957 4.899 30 40 IJEB CCCC[C@@H](CC)C(=O)/N=C(\NCCc1c[nH]c2ccccc12)Nc1nc(C)cc(C)n1 65166469 GQFDOEZDCBCAST-LJQANCHMSA-N 434.588 4.918 30 40 IJEB O=C(Nc1ccccc1)[C@H]1CC(=O)N(Cc2ccccc2)/C(=N\c2ccc(F)cc2)S1 100112691 AHPUQHAFKQTLEB-RTGZZVAKSA-N 433.508 4.986 30 40 IJEB C=CCN(c1ccc(Br)c(C)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1 224961069 JOQOBTNIAUPADO-UHFFFAOYSA-N 430.751 4.801 30 40 IJEB C=CCN(c1ccc(C(=O)N2c3ccccc3C[C@H]2C)cc1)S(=O)(=O)c1ccccc1 260565589 PYXVIGBQSZXVGN-LJQANCHMSA-N 432.545 4.659 30 40 IJEB CCOC(=O)CSc1nc2c(c(-c3ccc(Br)cc3)c1C#N)CCCC2 9185621 OLVLAFUSWHNFDR-UHFFFAOYSA-N 431.355 4.917 30 40 IJEB Cc1cc(C)cc(NC(=O)[C@@H](OC(=O)c2ccc(NC(=O)CC#N)cc2)c2ccccc2)c1 12877935 NDRIQYLWXNZZNH-DEOSSOPVSA-N 441.487 4.692 30 40 IJEB O=C1/C(=C/Nc2cccc(F)c2)S(=O)(=O)N(Cc2ccc(F)cc2)c2ccsc21 20575780 SPQVMGCIWYRLNO-WQRHYEAKSA-N 432.473 4.513 30 40 IJEB N#Cc1cccc(S(=O)(=O)N(Cc2coc(-c3ccc(F)cc3)n2)c2ccccc2)c1 24373994 XLKPNGLTXUWTNP-UHFFFAOYSA-N 433.464 4.748 30 40 IJEB C=CCOc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)cc1 30851234 VYJFBSJQWVRAPZ-UHFFFAOYSA-N 442.924 4.958 30 40 IJEB N#Cc1ccc(CCC(=O)Oc2ccc(CCNC(=O)c3ccc(Cl)cc3)cc2)cc1 84397968 QCCJPLZMLNKLND-UHFFFAOYSA-N 432.907 4.722 30 40 IJEB C=CCN1C(=O)C(=O)/C(=C(/O)c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1 101231612 MZRRHVLYVIRWBQ-GROYHEBESA-N 432.701 4.710 30 40 IJEB C=CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(Cl)c2)cc1 101287836 KCMHMXOQWYDPPL-HOGKFDNTSA-N 446.890 4.926 30 40 IJEB C=CCOc1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccc(C)cc2)cc1 408622141 UOSFGKCRYCAGQO-UHFFFAOYSA-N 436.533 4.637 30 40 IJEB C#CCOc1c(CC=C)cc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1OCC 409065956 JLWDQMUSJCZHOO-UHFFFAOYSA-N 432.516 4.954 30 40 IJEB CC(C)/N=C1\S/C(=C/c2cc(Br)c(Br)o2)C(=O)N1C(C)C 409208249 BKBQFZHDSNXMQR-NCZFNZNSSA-N 436.169 4.894 30 40 IJEB COc1cc(N(C)C)ccc1C=Nn1c(-c2cc3ccccc3o2)nc2ccccc2c1=O 409292052 FPQHXMDDPKGGDU-UHFFFAOYSA-N 438.487 4.767 30 40 IJEB CCc1ccc(NC(=O)c2ccccc2NCC(=O)Nc2sc3c(c2C#N)CCC3)cc1 8720559 PJYIXDXEXCIEPH-UHFFFAOYSA-N 444.560 4.974 30 40 IJEB CCc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1 9046796 YYSSWXUPMOZIIY-PZJWPPBQSA-N 425.912 4.660 30 40 IJEB Oc1ccc2c(c1)Oc1ncn3nc(CO/N=C/c4ccccc4)nc3c1[C@H]2c1ccccc1 9215613 BKJFEKHXUXKSGZ-RYIRVSIUSA-N 449.470 4.667 30 40 IJEB N#Cc1ccccc1CN1C(=O)S/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C1=O 9323282 YCALJELHMLCQMB-RGVLZGJSSA-N 430.441 4.753 30 40 IJEB CN1C(=O)N(C)C(O)=C2C1=NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(C)(C)C)cc1 9353566 FRKUOGCMUPTCJF-GOSISDBHSA-N 427.504 4.854 30 40 IJEB COC(=O)[C@@]1(C#N)[C@@H]2C=Cc3ccccc3N2[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccccc1 9379667 GMZMLOLHVDAHTM-CDILPITASA-N 434.495 4.620 30 40 IJEB COc1ccc(-c2nn(CCC#N)cc2/C=C2\SC(Nc3ccc(C)cc3)=NC2=O)cc1 13071126 XDSNWGPIJAVBTN-STZFKDTASA-N 443.532 4.863 30 40 IJEB COc1cc(-c2cc3n(c(=N)c2C#N)CCc2cc4c(cc2-3)OCO4)ccc1OCC(C)C 13591961 XNRYYMZANNROOF-UHFFFAOYSA-N 443.503 4.501 30 40 IJEB biogenic N#CCCN(Cc1ccco1)C(=O)COC(=O)c1ccc(-c2ccc(Cl)cc2)s1 14242190 PDPRUPKQODWHBI-UHFFFAOYSA-N 428.897 4.761 30 40 IJEB CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)Nc2sc(C)c(C)c2C#N)cc1 14596018 CZHBCOAFHRTSMX-UHFFFAOYSA-N 439.562 4.704 30 40 IJEB C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCCN(C(=O)C2CCCCC2)C1 19015749 XOGJOUXGOLTNSO-NDEPHWFRSA-N 445.607 4.782 30 40 IJEB Cc1nn(-c2ccccc2)c(C)c1[C@@H](OC(=O)COc1ccccc1C#N)C(F)(F)F 72307898 HRAUPMROKJWFDM-OAQYLSRUSA-N 429.398 4.586 30 40 IJEB Cc1nnc(N2C(=O)C(=O)/C(=C(/O)c3ccc(F)cc3)[C@H]2c2cccc3ccccc23)s1 102693528 VXZKNDCZJQQXBV-YDJIHCHBSA-N 445.475 4.765 30 40 IJEB CN1C(=O)/C(=C/c2cccn2-c2ccc(N(C)C)cc2)SC1=Nc1ccc2c(c1)OCO2 408961046 QISLGSIXRDMXQQ-OJVQYLDISA-N 446.532 4.506 30 40 IJEB