smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features N#CCCCS(=O)(=O)c1ccc(C(=O)Nc2cc(-c3cccc(F)c3F)[nH]n2)cc1 473656071 GFHDHPVEEAQXFA-UHFFFAOYSA-N 430.436 3.685 30 50 IHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 1203741 ZHRONQWFOSFDES-LAUBAEHRSA-N 440.496 3.921 30 50 IHEA C#CCOc1ccc(/C=C2/C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)N=C2O)cc1OCC 16156512 SWVGVBAIGXPQRB-SFQUDFHCSA-N 435.392 3.512 30 50 IHEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)[C@@H]1C[C@@H]31 252428488 HRXVNXHYKQYBQN-KZEXFXNGSA-N 437.839 3.895 30 50 IHEA COc1cc(CNC(=O)N2[C@H]3CC[C@H]2CC(O)(c2ccc(Cl)cc2)C3)ccc1C#N 2325744476 VAKIWTPZGNYRET-PMACEKPBSA-N 425.916 3.944 30 50 IHEA CC[C@@H](C(O)=Nc1ccc(C)c(S(=O)(=O)N2CCCCC2)c1)N1CCO[C@H](CC)C1 328590014 VPIQEBVMGWMQTF-UXHICEINSA-N 437.606 3.647 30 50 IHEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC(CO)(Cc3ccc(Cl)cc3)CC2)cc1 11999082 RHDUGLFZKOSERB-UHFFFAOYSA-N 425.956 3.920 30 50 IHEA C#CCN(C(=O)c1ccc(OC2CCN(C(=O)CCOC)CC2)cc1)C1CCCCC1 12507572 OXSLKZJZRJVXIZ-UHFFFAOYSA-N 426.557 3.501 30 50 IHEA C=CCN(Cc1cn(-c2ccccc2)nc1-c1cccc(OC)c1)[C@@H]1CCS(=O)(=O)C1 20514214 OIVMJKBBWVVISF-JOCHJYFZSA-N 437.565 3.723 30 50 IHEA CC(C)c1ccc(-n2cnnc2SCC(=O)N2CCO[C@H](c3cccc(C#N)c3)C2)cc1 762391472 SMHRGIUZVNUKHJ-QFIPXVFZSA-N 447.564 3.955 30 50 IHEA C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OC)c2)C1=O 1139989 XVVYZPXYYBYQOZ-DEDYPNTBSA-N 436.489 3.691 30 50 IHEA O=C1N/C(=N/N=C\c2cccc([N+](=O)[O-])c2)S[C@@H]1Cc1ccc(Br)cc1 15684690 YXYBBKUWTBLQPW-SMLKNPDNSA-N 433.287 3.522 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccccc1 19857938 PHJIJJYJMRWNHP-UIAACRFSSA-N 437.517 3.682 30 50 IHEA C=C(Cl)Cn1c(=O)c(CN2CCC(N3CCN(CC)CC3)CC2)cc2ccc(C)cc21 23158225 MNQNIXJQCWSSRF-UHFFFAOYSA-N 443.035 3.664 30 50 IHEA C[C@H]1CCc2c(sc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C#N)C1 16474703 OPIVIYORLJELQT-ZDUSSCGKSA-N 426.498 3.742 30 50 IHEA COc1cccc(OCCN2CCN(c3cc(C)c(C#N)c4nc5ccccc5n34)CC2)c1 19682015 JJOHWOJMNCOHBH-UHFFFAOYSA-N 441.535 3.877 30 50 IHEA CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]12C 2081046190 JZPSRZBVUXAFOV-KSUYNPSHSA-N 426.509 3.504 30 50 IHEA COc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1 9362799 PMPDIWMJWQDTJM-IBGZPJMESA-N 429.856 3.792 30 50 IHEA Cc1ccc(S(=O)(=O)/N=C(\c2ccccc2)N(C)S(=O)(=O)c2ccc(C)cc2)cc1 18022610 XFQSHZXLYZCSFS-GHVJWSGMSA-N 442.562 3.760 30 50 IHEA C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc(OC)ccc1OC 19631904 WGJYXKLXGVFNDV-UHFFFAOYSA-N 440.525 3.791 30 50 IHEA CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@H]3[C@H]1[C@H]1C=C[C@H]3C1)C(=O)C(=O)N2c1ccccc1 252621492 MZQHFXGRJOXEQH-VTGAXXQOSA-N 441.483 3.536 30 50 IHEA CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]5(C)[C@@H]4[C@H](O)C[C@@]32/C=N/O)OCCO6)OCCO1 253499812 OQYPQCQNRCWUEG-MZQKCDMPSA-N 449.588 3.562 30 50 IHEA biogenic CCOC(=O)N[C@](Nc1sc2c(c1C#N)CC[C@@H](C)C2)(C(=O)OCC)C(F)(F)F 2191889 XFJHEMDMGIKTPT-BMLIUANNSA-N 433.452 3.724 30 50 IHEA C=CCn1c(SCC(=O)Nc2cccc(C(C)=O)c2)nnc1-c1ccc([N+](=O)[O-])cc1 2843759 FMBKMJMXHSJTPW-UHFFFAOYSA-N 437.481 3.973 30 50 IHEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1 15973633 FYBMPRSAOAXPTO-QFIPXVFZSA-N 446.507 3.734 30 50 IHEA C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1cc([N+](=O)[O-])ccc1C 1113288 SFNJERMGNLSFRH-UHFFFAOYSA-N 439.497 3.991 30 50 IHEA CCOc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(C)C)cc1 13427468 DNSBKGYRCABJCH-JOCHJYFZSA-N 438.524 3.542 30 50 IHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(O)c2)cc1F 95875804 BQMXYXINRNYYSP-OAQYLSRUSA-N 435.455 3.705 30 50 IHEA Cc1nc(S(=O)(=O)NC(=O)c2ccc(Oc3ccccc3C#N)c(Cl)c2)cs1 1875343827 VYUKMBMARAYDOY-UHFFFAOYSA-N 433.898 3.888 30 50 IHEA COc1cc(/C=N/NS(=O)(=O)c2c(Cl)cc(C)cc2Cl)cc(OC)c1OC 1178866 YTVJXEGWHUQFTE-AWQFTUOYSA-N 433.313 3.640 30 50 IHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Cl)OCO2 2775969 WXHKPNXFGUTCAE-HXUWFJFHSA-N 433.888 3.616 30 50 IHEA CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(O)c(OC)c2)C1=O 6227905 RGTUHKWDIKDUCF-PDGQHHTCSA-N 439.489 3.571 30 50 IHEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2ccc(OC)cc2)cc1 8440606 QOZUOIKSJSOXNV-JOCHJYFZSA-N 437.492 3.875 30 50 IHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 9240834 DUBJMENTPIGOGO-FQEVSTJZSA-N 433.395 3.907 30 50 IHEA COc1cc(NC(=O)c2cn(CCCC#N)c3ccccc23)ccc1NS(C)(=O)=O 225520899 JQLMLYVLFQWXNQ-UHFFFAOYSA-N 426.498 3.577 30 50 IHEA C#CCCC1(CCC(=O)NCc2ccc(NC(=O)CN3CCc4ccccc43)cc2)N=N1 2325894882 WCOKTOXBYZRUFH-UHFFFAOYSA-N 429.524 3.660 30 50 IHEA O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1ccccc1Br 2194714 VVTMAIBGLWWPKW-UHFFFAOYSA-N 430.283 3.847 30 50 IHEA Cc1cc(NC[C@@H]2CC(=O)N(CCOC3CCCC3)C2)n2c(nc3ccccc32)c1C#N 1875258344 SORADNDCYNMEHA-SFHVURJKSA-N 431.540 3.887 30 50 IHEA CCN(CC)c1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 6352916 BQKHBSJHZSNWBA-UDIPQKBFSA-N 437.569 3.792 30 50 IHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 9334477 KADYCYCAUPMXSV-SFHVURJKSA-N 430.844 3.863 30 50 IHEA C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2sc(C)c(C)c2c1=O 628309 QBBJTQZCKDHUHL-UHFFFAOYSA-N 425.535 3.649 30 50 IHEA C#C[C@@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1 8591000 PMBUETVGFPNJAE-QFIPXVFZSA-N 441.894 3.630 30 50 IHEA Cc1ccc(-c2nc(-c3nc(C#N)c(N4CCOCC4)o3)c(-n3nc(C)cc3C)o2)cc1 1775977419 YVFBERPNHXIYCG-UHFFFAOYSA-N 430.468 3.816 30 50 IHEA CCOC(=O)c1sc(NC(=O)CSc2nc3c(cc2C#N)CCC3)c(C#N)c1C 37866210 LRPNMKWIOOQGDV-UHFFFAOYSA-N 426.523 3.591 30 50 IHEA COc1cc(/C=C2\SC(=Nc3ccc(F)cc3)N(C)C2=O)ccc1O[C@H](C)C(=O)O 252627725 SAFOJKMWXHIUDH-VGGBDIOPSA-N 430.457 3.920 30 50 IHEA CC1=C(C(=O)OCCOC(C)C)[C@@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 2758210 RXZYSMCJWAVVCO-JOCHJYFZSA-N 437.492 3.729 30 50 IHEA COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)ccc1O 8964509 SOWQHDVKFULVFQ-OAQYLSRUSA-N 439.464 3.624 30 50 IHEA biogenic CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2ccccc2OCC(=O)O)C1=O 6173537 XFYZTRDOWDVLLJ-ATVHPVEESA-N 425.462 3.694 30 50 IHEA C=CCn1c(CN(C)Cc2cccn2-c2nccs2)nnc1SC[C@H]1CCCO1 14974836 AMRKKCNHKQBTPQ-QGZVFWFLSA-N 430.603 3.614 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1ccsc1 19857888 NAENSSYXXUOWNC-JEBQAFNWSA-N 443.546 3.743 30 50 IHEA N#C[C@H]1CN(Cc2cn(-c3ccccc3)nc2-c2ccncc2)C[C@@]12C(=O)Nc1ccccc12 1875255780 GWOFLHPJHGDRFW-KDYSTLNUSA-N 446.514 3.780 30 50 IHEA COC(=O)[C@](NC(C)=O)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F 2191721 GDXFIXJLQIASOB-VOJFVSQTSA-N 431.480 3.750 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@@H]1c1ccccc1 35354260 ZALRXOAEEJKRDT-ZPMCFJSWSA-N 449.503 3.994 30 50 IHEA C=CCOc1cn(-c2ccccc2)nc1C(=O)N1CC[C@H]1CNC(=O)CC(C)(C)CC=C 1875293793 CJWASCKMHRXUDY-FQEVSTJZSA-N 436.556 3.760 30 50 IHEA C=CCN1C(=S)N(c2ccc(Cl)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OC)cc1 1123603 YEMRNVNEKHAYRY-GOSISDBHSA-N 429.929 3.866 30 50 IHEA C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(C)cc3Br)o2)C(=O)NC1=S 22108937 DUQZIDGCDRFHLR-UVTDQMKNSA-N 431.311 3.830 30 50 IHEA Cc1ccc(C(=O)NC2=C/C(=N/S(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1 104201705 VIEUGUMSPWGHHH-QYQHSDTDSA-N 444.512 3.992 30 50 IHEA CN1CCN(c2c(Cl)cc(N/C=C3/C(=O)Oc4ccccc4C3=O)cc2Cl)CC1 823792765 QIQIJGKBLVHVIW-NTCAYCPXSA-N 432.307 3.843 30 50 IHEA C[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 1848443814 BIQQJSWPUILQKQ-RGUXDHNBSA-N 446.588 3.662 30 50 IHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(OC)c1 2055274 VNJPPLNEBVLCTI-JOCHJYFZSA-N 443.540 3.888 30 50 IHEA CC(C)(C)OC(=O)N[C@@H]1CN(CCC(=O)Nc2ccc(C#N)cc2)C[C@H]1c1ccccc1 225733777 ZLESLQFNWVOQAY-FCHUYYIVSA-N 434.540 3.880 30 50 IHEA CCOC(=O)c1cnc(N/N=C/c2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)nc1C 252478741 AUGXOEQZGSORIY-WYMPLXKRSA-N 449.423 3.535 30 50 IHEA CCCC[C@@H]1CN(CCNC(=O)c2cccc(C#CC(C)(C)O)c2)Cc2ccccc2O1 299779335 NGYUSIDNOUHBIG-XMMPIXPASA-N 434.580 3.992 30 50 IHEA C=C(C)COCCNC(=O)N1CC[C@@](c2nc(-c3ccc(F)cc3)no2)(C(F)(F)F)C1 952891635 AZZLCDNNUBIYIQ-LJQANCHMSA-N 442.413 3.684 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)cc1Cl 9008869 BFCOKWLEGUNOTN-HXUWFJFHSA-N 443.931 3.664 30 50 IHEA CCOC(=O)[C@]1(Cc2cccc(OC)c2)CCCN(Cc2ccc(C#CCCO)cc2)C1 12592472 OEZZOSIZMKITRX-MHZLTWQESA-N 435.564 3.817 30 50 IHEA CN1CCN(c2ccc(C(=O)N3CCC[C@@H](Cc4ccc(C#N)cc4)C3)cn2)CCC1(C)C 2325825074 CNEILYZTBQXKGK-QHCPKHFHSA-N 445.611 3.969 30 50 IHEA CC1=C(C(=O)N2CCOCC2)[C@H](c2c(F)cccc2Cl)C2=C(CC(C)(C)CC2=O)N1 815936 DWMQTIUHYJUYHR-OAQYLSRUSA-N 432.923 3.942 30 50 IHEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@@H](N(C)Cc1csc(C)n1)C2 14540708 WDQAUSGONKHFID-LJQANCHMSA-N 427.618 3.840 30 50 IHEA CCS(=O)(=O)c1cccc(CC(O)=Nc2cc(F)c(Cl)cc2N2CCOCC2)c1 328593688 YOFNVYGWUJBVIZ-UHFFFAOYSA-N 440.924 3.940 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1 19885270 XQCGHZBUMMQIBK-FQEVSTJZSA-N 428.916 3.879 30 50 IHEA O=C1CCCC2=C1[C@@H](c1cccc(F)c1)CC(=O)N2Nc1cc(=O)[nH]nc1-c1ccccc1 12376901 BBXQMHJZOBJHSP-GOSISDBHSA-N 444.466 3.926 30 50 IHEA CSc1ccc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 20028870 WVDKQVHNBIAOEP-NRFANRHFSA-N 426.582 3.871 30 50 IHEA CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cc(F)ccc1F 195529505 XZDRWZGSRKFBCX-HVETUWLQSA-N 428.435 3.745 30 50 IHEA Cn1c(=O)n(C)c2cc([C@@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)ccc21 253397072 BJGUYJGTUJQOET-VBNMEBLOSA-N 442.427 3.527 30 50 IHEA biogenic O=C1CCCC2=C1[C@@H](c1ccc(-c3cccc(C(F)(F)F)c3)o1)c1c([nH]c(=O)[nH]c1=O)N2 1123724 ALTHFZGWMKPLDM-QGZVFWFLSA-N 443.381 3.907 30 50 IHEA biogenic,in-vitro COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1cccc(Br)c1 12911784 LAHRUNJIORHELV-QGZVFWFLSA-N 434.286 3.965 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(I)cc1 19535489 IOGZSCKRFYQIKW-KRWDZBQOSA-N 437.277 3.822 30 50 IHEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1 95396975 ZLQZCSSECIDVGZ-QFIPXVFZSA-N 446.507 3.734 30 50 IHEA COc1cc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2)cc(OC)c1OC(C)=O 239025301 BJKINJSFSHGXKF-UHFFFAOYSA-N 432.889 3.712 30 50 IHEA CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)c1 252394550 QTJFLUOEJMVMBX-GJMTUYMXSA-N 430.460 3.510 30 50 IHEA CCCC[C@H]1CN(CCNC(=O)c2cccc(C#CC(C)(C)O)c2)Cc2ccccc2O1 299779327 NGYUSIDNOUHBIG-DEOSSOPVSA-N 434.580 3.992 30 50 IHEA O=C1c2cccc3cccc(c23)C(=O)N1OS(=O)(=O)c1ccc(Br)cc1 8829737 XHVCNNBNWOTBRP-UHFFFAOYSA-N 432.251 3.519 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc(O)c2)cc1F 9472337 XLNZJZODMFHODU-OAQYLSRUSA-N 434.423 3.713 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@@H]12)Oc1cc(Cl)ccc1Cl 17321059 BSJGCPRSXNOXIC-DOMZBBRYSA-N 437.345 3.812 30 50 IHEA N/C(=N\N=C\c1cccs1)S[C@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O 95398231 ZXIUFGOSJPCVKI-NXSNIQIJSA-N 427.338 3.769 30 50 IHEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 244673578 HRXVNXHYKQYBQN-BISJRSAGSA-N 437.839 3.895 30 50 IHEA C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3cccc(C)c3)c3ccccc32)SC1=S 1150476 QRCLRBGKLXCTBB-VXPUYCOJSA-N 449.557 3.738 30 50 IHEA CNc1nc(N/N=C/c2cc3c(cc2Br)OCO3)nc(Nc2ccccc2)n1 8855070 OQBRYHPRNVHBHJ-ZVBGSRNCSA-N 442.277 3.594 30 50 IHEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccnc2)cc1 8858131 MITFXOAZQZGUKS-JOCHJYFZSA-N 427.460 3.820 30 50 IHEA C=CCN1C(=O)/C(=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)c2ccccc21 16701175 ODXVKGVFADLIKP-HNENSFHCSA-N 436.514 3.720 30 50 IHEA Cc1cc(NC(=O)[C@H](OC(=O)[C@@H](/N=C(/O)c2ccccc2)c2ccccc2)C(C)C)no1 328592444 KZGRDOUIPAWVCK-LEWJYISDSA-N 435.480 4.235 30 50 IHEA C=CCOc1ccc(/C=C2\SC(=N)N(c3nonc3-n3cccc3)C2=O)cc1OCC 12411568 GMGSDBVZLSJJGM-NHHDTLDSSA-N 437.481 3.879 30 50 IHEA O=C(NC1=C(N2CCN(c3ccccc3)CC2)C(=O)c2ccccc2C1=O)c1ccccc1 169305205 KPBWCZNRGRIOMM-UHFFFAOYSA-N 437.499 3.529 30 50 IHEA CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)o1 12048988 HDJPEVBVIPLMDW-LJQANCHMSA-N 425.435 3.673 30 50 IHEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Br)cc2)s1 1167624 WBXGRUZNBGCYCI-CQSZACIVSA-N 446.282 3.985 30 50 IHEA C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1ccc(OCC=C)c(OC)c1 19883698 SSXNCXAZMDXHDX-UHFFFAOYSA-N 439.508 3.953 30 50 IHEA Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3Cl)S2)cc1 23550129 OXGTVJXHPZGGJW-DHDCSXOGSA-N 437.886 3.505 30 50 IHEA 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([N+](=O)[O-])c2)o1 252428661 SNWXRRXECORCIY-HHOKUTONSA-N 437.839 3.895 30 50 IHEA Cc1cc(C)c(S(=O)(=O)ON2C(=O)C[C@@H](CC3=CC[C@H]4C[C@H]3C4(C)C)C2=O)c(C)c1 247892435 WBDPFNXAPOIIAG-CEXWTWQISA-N 431.554 3.990 30 50 IHEA O=S(=O)(/N=C1\C=C/C(=N\S(=O)(=O)c2ccccc2)c2ccccc21)c1ccccc1 100439408 DMYWAKAZWKYTMZ-MBALSZOMSA-N 436.514 3.612 30 50 IHEA O=C(C[C@H]1S/C(=N/c2ccc3ccccc3c2)N(CCOCC2CC2)C1=O)NC1CC1 1875256637 MFPZBEAQCPZUNP-JXDROGBKSA-N 437.565 3.867 30 50 IHEA COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 1166940 HFFIYZDFUXOJAL-FQEVSTJZSA-N 436.489 3.939 30 50 IHEA CCOC(=O)C1=C(NC(=O)c2ccc(OC)cc2)S/C(=C\c2ccc(F)cc2)C1=O 8892182 YUWAKQAHKBLAOH-ATVHPVEESA-N 427.453 3.696 30 50 IHEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)c1 9559875 FTCFCYFBPCFZLK-KDOFPFPSSA-N 437.492 3.725 30 50 IHEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC[C@@H](c3ccccc3)C2)c1=O 12123085 HGEQUQGQGAFJSV-HXUWFJFHSA-N 433.552 3.899 30 50 IHEA C=C(C)C(=O)OCCOc1cc(-n2nc3ccc(OC)cc3n2)c(O)c(C(C)(C)C)c1 77011177 KRSIODKTBYBKQU-UHFFFAOYSA-N 425.485 3.930 30 50 IHEA in-vitro O=C(O)[C@H](C/N=C(/O)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F)Cc1ccccc1 328594921 GBFSKJHQVYXTEP-ZDUSSCGKSA-N 436.365 3.673 30 50 IHEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c(OC)c1 9559917 OOTWJIOKBQQSSH-QAPCUYQASA-N 437.492 3.725 30 50 IHEA C=CCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1cc(OC)ccc1OC 16401028 ZOUNFDXVCQVBPU-NRFANRHFSA-N 439.537 3.700 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccccc1 217604382 PHJIJJYJMRWNHP-CWFSZBLJSA-N 437.517 3.682 30 50 IHEA Cc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20167026 LNZWSYBQNXRMIK-XMMPIXPASA-N 448.563 3.912 30 50 IHEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)ccc1OCC(C)C 13451488 XHGILBMVFLBGQU-QFIPXVFZSA-N 437.540 3.565 30 50 IHEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 253387524 JEVSHMCMAQZPOA-XEKLLHGHSA-N 443.459 3.561 30 50 IHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 1213234 XKHALFCTYDREBZ-VLIAUNLRSA-N 446.887 3.938 30 50 IHEA O=C(N[C@H](N/C(S)=N/c1ccccc1C(=O)O)C(Cl)(Cl)Cl)c1ccco1 8686884 OQBWQDBANSEVKC-CYBMUJFWSA-N 436.704 3.611 30 50 IHEA COC(=O)[C@H](NCC(O)=Nc1sc2c(c1C#N)CCCCC2)c1ccc2c(c1)CCO2 328593489 BBVPYFSWGCPTON-OAQYLSRUSA-N 439.537 3.915 30 50 IHEA Cc1cc(NC[C@H]2CC(=O)N(CCOC3CCCC3)C2)n2c(nc3ccccc32)c1C#N 1875258343 SORADNDCYNMEHA-GOSISDBHSA-N 431.540 3.887 30 50 IHEA C=CCNC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1Br 2904376 KARCFMMDMYJDRY-UHFFFAOYSA-N 425.286 3.803 30 50 IHEA CC1([C@@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC6(C/C(=N\O)[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)OCCO6)OCCO1 253499756 NAEYIXYMDLDGKL-WUCZDVBNSA-N 449.588 3.562 30 50 IHEA biogenic C#CCCC1(CCC(=O)NCC2(C3CCN(C(=O)OC(C)(C)C)CC3)CCOCC2)N=N1 2325894692 IBWNBCGDZIFVMH-UHFFFAOYSA-N 446.592 3.902 30 50 IHEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C[C@H](C)Cc3ccc4c(c3)OCO4)CC2)C1=O 12098817 XWPXNZFBSFEKBG-IQGLISFBSA-N 441.572 3.583 30 50 IHEA COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 17992953 YAGSYHGEKNIZQH-JOCHJYFZSA-N 430.460 3.877 30 50 IHEA C=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1c1ccc(OC)c(OC)c1 2871830 ZBYWDWNKQVSJAC-JOCHJYFZSA-N 428.554 3.729 30 50 IHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1 9680306 JEDNMHWFYJYRNP-WAIKUNEKSA-N 449.503 3.792 30 50 IHEA biogenic C=CCn1c(SCC(=O)NCCc2ccccc2)nc2sc3c(c2c1=O)CCC3 628457 WNEGCYVKFGQOOG-UHFFFAOYSA-N 425.579 3.584 30 50 IHEA C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3C(F)(F)F)c2C)C(=O)NC1=S 1153037 KEDPAUDBRYELEF-PTNGSMBKSA-N 433.455 3.926 30 50 IHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 1213230 XKHALFCTYDREBZ-JLTOFOAXSA-N 446.887 3.938 30 50 IHEA C#CCN(C)CCCNC(=O)N1Cc2cnn(-c3ccccc3Cl)c2CC(C)(C)C1 952891659 BHAJYDVDNUMPQV-UHFFFAOYSA-N 427.980 3.575 30 50 IHEA C=CCn1c(COc2ccccc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 9260510 ABZNNORIZMFXPB-UHFFFAOYSA-N 425.470 3.682 30 50 IHEA C=CCNc1ncnc2sc(C(=O)N3CCN(Cc4cccc(OC)c4)CC3)c(C)c12 20118158 IYMLKXNEOQICOL-UHFFFAOYSA-N 437.569 3.564 30 50 IHEA C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23C(=O)[C@@H]2O[C@@H]2[C@H](C)C1 2332926187 USWDZBHKWSNHED-NWZJZGLESA-N 449.591 3.712 30 50 IHEA CCOc1cc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O 781177 YJTDCEOBSOFYCN-OAQYLSRUSA-N 427.497 3.788 30 50 IHEA CC(C)c1ccc(OCC(=O)O/N=C(\N)c2cccc([N+](=O)[O-])c2)c(Br)c1 6238941 RKVLPGQYWSOSBR-UHFFFAOYSA-N 436.262 3.723 30 50 IHEA Cn1ncc(C#N)c1NC(=O)c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Cl 2874509 CFYWPVDKAFFIKI-UHFFFAOYSA-N 445.792 3.926 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1 35898376 YDPREGGQZUTJRB-QWUQOBSTSA-N 441.524 3.650 30 50 IHEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(Br)cc1 9313099 KQWVOYYURHSFNN-GOSISDBHSA-N 446.297 3.682 30 50 IHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 9559903 MRNHLPXPLCZRBO-IAGOWNOFSA-N 437.492 3.725 30 50 IHEA Cc1c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)n2c(nc3ccccc32)c1C#N 17371853 UBPGGTRAOZCMGG-LSHDLFTRSA-N 431.368 3.636 30 50 IHEA Cc1cc(N2CCN(Cc3ccc(C#N)cc3)C[C@H]2C)nc(-c2cccc([N+](=O)[O-])c2)n1 225397813 DJYKJAVHGJHUHE-GOSISDBHSA-N 428.496 3.943 30 50 IHEA C=CCN1C(=O)[C@H](Cc2ccccc2[N+](=O)[O-])S/C1=N/N=C/c1cccc([N+](=O)[O-])c1 6054214 HCKFVWAUPHHKEJ-VZZUUUIUSA-N 439.453 3.566 30 50 IHEA Cc1c(/N=C/c2cc([N+](=O)[O-])cc(Br)c2O)c(=O)n(-c2ccccc2)n1C 12372082 ITGXWRKHOXBWKE-KEBDBYFISA-N 431.246 3.611 30 50 IHEA CN1CCN(C(=O)CSc2nc(-c3ccc(F)cc3)cc(C(F)(F)F)c2C#N)CC1 20472216 YTOKHBBGHBWMJV-UHFFFAOYSA-N 438.450 3.644 30 50 IHEA COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)c(=O)n(C)c2c1 217665045 QUTMNYSZNJEUCR-MRXNPFEDSA-N 431.444 3.857 30 50 IHEA biogenic CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)c1 252394551 QTJFLUOEJMVMBX-JTATXKFWSA-N 430.460 3.510 30 50 IHEA COc1ccccc1/C=C1\SC(Nc2ccccc2)=C(C(=O)NC2CCN(C)CC2)C1=O 2080317858 AZQRTXFZFOSGNH-PGMHBOJBSA-N 449.576 3.886 30 50 IHEA CCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@@H](C)C2 4764448 FJJFLTUHASQRSS-ONTRVFCTSA-N 441.524 3.650 30 50 IHEA COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC 8738301 PRBOUPHUARTLKD-OAQYLSRUSA-N 447.491 3.569 30 50 IHEA COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Cn2cnc3ccccc32)c(C)s1 12372423 OEXVNXHQVIXVAH-OAQYLSRUSA-N 449.532 3.919 30 50 IHEA C=CCn1c(CCNC(=O)c2ccc(C)cc2)nnc1SCc1ccc([N+](=O)[O-])cc1 16361447 JQALRKJRZDRYEH-UHFFFAOYSA-N 437.525 3.946 30 50 IHEA O=C(C[C@@H]1S/C(=N\N=C\c2cccc(O)c2)NC1=O)Nc1ccc(Cl)c(Cl)c1 22171284 VJTKSPZHODVIAW-PZEXIZOFSA-N 437.308 3.649 30 50 IHEA COc1cccc(N2C(=O)[C@@H]3[C@@H](ON(c4ccccc4)[C@H]3c3ccc(C#N)cc3)C2=O)c1 137885879 HKOMONGSAWTIIM-RJGXRXQPSA-N 425.444 3.618 30 50 IHEA COCCCCN(c1ccc(Br)cn1)S(=O)(=O)c1ccc(C#N)cc1C 225530491 PMRQTFTUKMMQBQ-UHFFFAOYSA-N 438.347 3.646 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(F)cc2)cc1 8738837 IUKVOHXIGRNGMT-OAQYLSRUSA-N 435.455 3.699 30 50 IHEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 20171442 QXYVKBPGCMINBH-NRFANRHFSA-N 437.496 3.905 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1F 33834247 KDXHMEZVUDMKTE-YNXJIDDESA-N 429.488 3.780 30 50 IHEA O=[N+]([O-])c1ccc2[nH]cc(/C=N/N=c3cc(C(F)(F)F)[nH]c(-c4ccncc4)n3)c2c1 1875264616 MSTOVZDAEIFHDQ-KIBLKLHPSA-N 427.346 3.815 30 50 IHEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@@H]1c1cccc(Cl)c1 19880034 VLQNWYOGFMIFEE-FQEVSTJZSA-N 442.899 3.599 30 50 IHEA C=CCc1cc(/C=C2/NC(=S)N(CC)C2=O)cc(OC)c1OCc1ccccc1C#N 220958327 LBOGMCKERKDBBX-UDWIEESQSA-N 433.533 3.952 30 50 IHEA COc1cccc(/C=C2\Oc3cc(OCC(=O)NCc4ccco4)ccc3C2=O)c1OC 263584992 CVDOJDNNTPPIRU-NHDPSOOVSA-N 435.432 3.608 30 50 IHEA biogenic C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)C2CC2)cc1 1218474 ILCBJGHWJVUWCZ-MTJSOVHGSA-N 436.331 3.500 30 50 IHEA CC1=C/C(=N\S(=O)(=O)c2cccc([N+](=O)[O-])c2)C(C(C)C)=C(Br)C1=O 9833207 MPNKFFFYVZRXPQ-QGOAFFKASA-N 427.276 3.559 30 50 IHEA C#C[C@](C)(CC)NC(=O)c1cc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2n1 978068 DCXPZICUVPCMQS-OAQYLSRUSA-N 446.429 3.964 30 50 IHEA COC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191778 SOXHNLBSXAJLRC-MLCYQJTMSA-N 441.431 3.611 30 50 IHEA N/C(=N\OC(=O)c1ccc(I)cc1)c1ccc(Br)cc1 12655362 QBHPEBWQLUJTHM-UHFFFAOYSA-N 445.054 3.531 30 50 IHEA C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(O)c3)ccc2O1 15837150 SOXGLHRVEKFJKA-IQMFZBJNSA-N 442.471 3.889 30 50 IHEA COc1cccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)c3ccc(Cl)cc3)C2=O)c1 16675672 LBIDRCBMXSDQFK-FZJZADEZSA-N 430.917 3.662 30 50 IHEA CCCCCn1/c(=N\C(=O)/C=C\C=C\SC)c(C#N)cc2c(=O)n3cccc(C)c3nc21 1775984613 IQHVAOSRAKFNQV-IWTILKOJSA-N 447.564 3.880 30 50 IHEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C[C@H](C)Cc3ccc4c(c3)OCO4)CC2)C1=O 12098816 XWPXNZFBSFEKBG-CJAUYULYSA-N 441.572 3.583 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OCC)c1 19634128 XQJVZSCLIRUUCJ-UQIDSAAFSA-N 441.524 3.652 30 50 IHEA CCN/C(=N\c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2cccc(Cl)c2)C1=O 100651718 TVKZVEKQFUXAHP-QGZVFWFLSA-N 431.901 3.731 30 50 IHEA CCOc1ccc(N/C(=N\S(=O)(=O)c2ccccc2)Nc2nc(C)cc(C)n2)cc1 13774955 WQDKKCMYJHBSQG-UHFFFAOYSA-N 425.514 3.761 30 50 IHEA O=C1[C@H](/N=C(/O)[C@H](O)c2ccc(Cl)cc2F)CCCN1Cc1ccc(F)cc1F 328596281 AGTCKIQXCWJTOE-QZTJIDSGSA-N 426.822 3.938 30 50 IHEA COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccccc1OCc1ccccc1C#N 1119715 AULIIUMCIUATOB-NRFANRHFSA-N 430.460 3.601 30 50 IHEA C=CCn1c(SCC(=O)Nc2sccc2C#N)nc2sc3c(c2c1=O)CCC3 1801684 IHLRMRIFNJUADX-UHFFFAOYSA-N 428.564 3.797 30 50 IHEA Cc1ccc(S(=O)(=O)Nc2ccccc2/C=N/n2c(C)nc3ccccc3c2=O)cc1 334160444 DYDXMIZKDXWQKU-BUVRLJJBSA-N 432.505 3.696 30 50 IHEA N#Cc1cccc(NC(=O)c2cccc(NC(=O)Nc3ccn(Cc4ccncc4)n3)c2)c1 434157938 QZKMPMOOPBOSQG-UHFFFAOYSA-N 437.463 4.094 30 50 IHEA Cc1ccc(C(=O)N=C2SC3=C(CCCC3)C2=C(O)N[C@@H]2CCS(=O)(=O)C2)cc1 2082931248 GXVJTQNNSSLNEB-OAHLLOKOSA-N 432.567 3.655 30 50 IHEA N#Cc1cc(N2CCC[C@H](c3ccn[nH]3)C2)cc(N2CCC[C@@H](c3ccn[nH]3)C2)c1[N+](=O)[O-] 301976705 DWHRILXGMXNCJU-DLBZAZTESA-N 446.515 3.681 30 50 IHEA COC(=O)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)cc1 1136880 YABRMYJTWFTRLA-NRFANRHFSA-N 431.444 3.887 30 50 IHEA CCN1[C@@H](c2ccc(Cl)cc2)[C@@H](CNCc2cc(C#CCO)cs2)C[C@@]1(C)CO 96835291 OKQCSMCIFVFMKB-OIBXWCBGSA-N 433.017 3.669 30 50 IHEA O=C(O)[C@](F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F 100912168 IDKRVSCYJNSCJZ-REOHCLBHSA-N 425.072 3.638 30 50 IHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C(=O)OC)cc1 2055119 ICROALRCPJOHOA-NRFANRHFSA-N 441.524 3.657 30 50 IHEA COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccc(O)cc3)n2)cc1 8686514 JHRXGZWHHGANFJ-ZMOGYAJESA-N 431.456 3.981 30 50 IHEA COc1ccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)cc1 15837210 FOLNWHHWCUUGDL-SEYXRHQNSA-N 427.482 3.909 30 50 IHEA COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1 1109492 GYNRRXBYAWRAFE-SFHVURJKSA-N 426.450 3.845 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1 33671680 BPOSQZXVLJVTMY-DHXFQYHUSA-N 441.524 3.650 30 50 IHEA COCCOC[C@@H](C)n1c(-c2cnccn2)cs/c1=N\c1ccc(C#N)c(Cl)c1 1875255819 ZXNYUAZGSJUUEE-ZVZGQBRVSA-N 429.933 3.988 30 50 IHEA COC(=O)c1c(C(=O)OC)c2cc(-c3ccc(C#N)cc3)ncn2c1C(=O)c1ccccc1 626815 UVKHVAWPVHGXNS-UHFFFAOYSA-N 439.427 3.677 30 50 IHEA O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21 1132135 XYPUWVRWZNQIGF-GYBKLEMWSA-N 441.483 3.865 30 50 IHEA COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1 8743838 CNQZLKFXYZUREI-HXUWFJFHSA-N 431.404 3.781 30 50 IHEA O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@@H]1c1ccncc1)c1ccc2c(c1)OCCO2 9471239 RBBIOHIFCMYGHN-HSZRJFAPSA-N 442.471 3.674 30 50 IHEA Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cc(Cl)cnc32)cc1 169811137 FYARTQIITABLRT-UHFFFAOYSA-N 432.738 3.534 30 50 IHEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C[C@@H](C)Cc3ccc4c(c3)OCO4)CC2)C1=O 12098814 XWPXNZFBSFEKBG-BVZFJXPGSA-N 441.572 3.583 30 50 IHEA CCN(CC(=O)Nc1cc(Cl)ccc1C#N)Cc1nc(O)c2ccc(Cl)cc2n1 2325707875 AMKHTMMMGKTFID-UHFFFAOYSA-N 430.295 3.974 30 50 IHEA C=CCn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CC[C@H](C)C3 1100412 CJNSFIDXGGHFPQ-ZDUSSCGKSA-N 429.567 3.770 30 50 IHEA COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)c(OC)c1 1205237 AOMXRHHDKDXTAV-SFHVURJKSA-N 432.270 3.955 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccc(C)o1 4762028 KPOQPJDISKDIJW-WRPOGVCQSA-N 449.503 3.944 30 50 IHEA CCN(CC)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1 19885355 OUWUZGQBEPLQNO-QFIPXVFZSA-N 439.531 3.812 30 50 IHEA CC(C)(C)OC(=O)N1CCN(Cc2cc(Cl)ccc2B2OC(C)(C)C(C)(C)O2)CC1 169956013 VOYFHYAWZVYPIZ-UHFFFAOYSA-N 436.789 3.692 30 50 IHEA CS(=O)(=O)c1ccc(OCCC/C(O)=N/Cc2cnc(Br)s2)cc1 328591518 RQGMGOPXADSZKN-UHFFFAOYSA-N 433.349 3.625 30 50 IHEA COCCNc1ccc(/C(O)=N/C[C@@H](NCc2ccccc2)C(F)(F)F)cc1[N+](=O)[O-] 328592383 QHKBTAIRJSMLRX-GOSISDBHSA-N 440.422 3.678 30 50 IHEA CCOc1cc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)=O 781178 YJTDCEOBSOFYCN-NRFANRHFSA-N 427.497 3.788 30 50 IHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Br)c1 2055440 MWOKEEJNBBKDDF-LJQANCHMSA-N 434.330 3.997 30 50 IHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(O)c2)cc1F 95875805 BQMXYXINRNYYSP-NRFANRHFSA-N 435.455 3.705 30 50 IHEA C=CCn1c(SCC(=O)N2CCOCC2)nc2scc(-c3ccc(C)cc3)c2c1=O 1100421 YZRUZQQEUSUIDK-UHFFFAOYSA-N 441.578 3.570 30 50 IHEA CCOC(=O)c1sc(NC(=O)CSc2nc(Cc3ccccc3)n[nH]2)c(C#N)c1C 6492007 ZZOORLXFASBXBG-UHFFFAOYSA-N 441.538 3.545 30 50 IHEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 9353937 HPXLDYBHAYZUEL-OAQYLSRUSA-N 426.488 3.754 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OCC 35898367 FJAISKBNFCNGLG-YFZFPPMRSA-N 441.524 3.652 30 50 IHEA CCOC(=O)[C@]12C(=C(c3ccccc3)O[C@@H]3[C@H]4C=C[C@@H](C4)[C@@H]31)C(=O)C(=O)N2c1ccccc1 169620821 MZQHFXGRJOXEQH-IGYOXLHASA-N 441.483 3.536 30 50 IHEA Cc1c(Br)c(C)n(N=C(O)c2csc(-c3ccccc3)n2)c(=O)c1C#N 328594380 GRMWINMHQRGXHQ-UHFFFAOYSA-N 429.299 3.991 30 50 IHEA COc1ccc(-c2nnc(-c3ccccc3S(=O)(=O)/N=C\N3CCCCC3)o2)cc1 824693115 XZKZZRXCCULDLE-JCMHNJIXSA-N 426.498 3.615 30 50 IHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9065826 MSYHXEHAQIOGMH-NRFANRHFSA-N 446.463 3.768 30 50 IHEA 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([N+](=O)[O-])c2)o1 252428664 SNWXRRXECORCIY-WWTUZNBXSA-N 437.839 3.895 30 50 IHEA COc1cc(/C=C2\N=C(SC)SC2=O)cc(I)c1OC(C)=O 1169077 ZALOUTUOOCWFKD-YHYXMXQVSA-N 449.291 3.558 30 50 IHEA C=CCn1c(N)cc(=O)nc1S[C@H](CC)C(=O)Nc1nc2ccc(OCC)cc2s1 10035029 HTABLBRBGVILRS-CQSZACIVSA-N 445.570 3.529 30 50 IHEA C=CCOC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccccc1Br 12343857 QFVARPXAKZTKSU-SFQUDFHCSA-N 431.242 3.857 30 50 IHEA CCOc1cc(Br)cc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)c1O 13548877 VSGBNRVEBAUMFN-AWQFTUOYSA-N 427.262 3.819 30 50 IHEA N#Cc1ccc(C(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCCCC4)c3)CC2)c(F)c1 16448519 CUUUBCSVHAEIBN-UHFFFAOYSA-N 437.475 3.558 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br 19770904 JJOIRSWDZKBYTD-SFHVURJKSA-N 436.302 3.607 30 50 IHEA CC(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 19883800 QEIBDGHFJVVMEW-HSZRJFAPSA-N 434.536 3.721 30 50 IHEA C[C@H](NC(=O)CON=C(N)c1ccc(OCc2cccnc2)cc1)c1ccc(Cl)cc1 726185596 MJCZTPZFSMUPBC-INIZCTEOSA-N 438.915 3.828 30 50 IHEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@H]1c1cccs1 19913095 DKCAILGMTATOCQ-HJSWGEQOSA-N 448.569 3.691 30 50 IHEA CCCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NCC)cc2OC)cc1 4327453 VICOJZCOJFLYDA-BUVRLJJBSA-N 429.542 3.911 30 50 IHEA C#CCOc1c(I)cc([C@H]2NC(=O)c3ccccc3O2)cc1OCC 12411410 CPVVXWKTZASOIS-IBGZPJMESA-N 449.244 3.523 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(Cl)c1 33834365 NAMNWSRSYWTPFU-LLSQANQASA-N 431.916 3.906 30 50 IHEA COCCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2F)S/C1=N/c1ccsc1 1875262270 BLSGBKJQKVCIIV-OBAOGOGRSA-N 425.482 3.633 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 9334462 OLDRPWLLFDPSIM-FQEVSTJZSA-N 431.404 3.781 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(I)o1 797791 PIDSAFNGJOFYLX-OAHLLOKOSA-N 447.228 3.626 30 50 IHEA COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(c43)OC(=C(C)C)C5=O)c(=O)n(C)c2c1 217664974 QUTMNYSZNJEUCR-INIZCTEOSA-N 431.444 3.857 30 50 IHEA biogenic O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)[C@@H]1C[C@@H]31 253387522 JEVSHMCMAQZPOA-QMLOXAIHSA-N 443.459 3.561 30 50 IHEA C=CCN(c1ccc(C(=O)Nc2ccc(Br)cc2F)cc1)S(C)(=O)=O 16248409 DJNJCTSTVXIRKN-UHFFFAOYSA-N 427.295 3.793 30 50 IHEA N#Cc1ccc(N2C(=O)[C@H]3[C@@H](c4ccccc4[N+](=O)[O-])N(c4ccccc4)O[C@H]3C2=O)cc1 229941866 GMUJGWHJIQSGGT-BHDDXSALSA-N 440.415 3.518 30 50 IHEA N#Cc1ccc(Cc2cnc(NC(=O)c3cnn4cccnc34)s2)c(C(F)(F)F)c1 487325323 REGYHGSJJCOYCW-UHFFFAOYSA-N 428.399 3.919 30 50 IHEA N#Cc1cc2c(cc1NS(=O)(=O)c1ccc(Oc3ccc([N+](=O)[O-])cc3)cc1)OCO2 1440897 FBQMHLHMADDFES-UHFFFAOYSA-N 439.405 3.788 30 50 IHEA COc1cc(Br)c([C@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC 696050 BGVIGVDTTHOAER-LJQANCHMSA-N 447.354 3.985 30 50 IHEA C=CCN1C(=O)S/C(=C\c2cc(I)c(O)c(OCC)c2)C1=O 1115775 MGIZEGGBMOLRPH-WQLSENKSSA-N 431.251 3.618 30 50 IHEA CCOc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)ccc1O 8913976 OPGFEKQPAUTTQR-GOSISDBHSA-N 426.450 3.932 30 50 IHEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@@H]2c1cccc(OC)c1 14943979 VXVPOJLVAWXQCN-ZOCZFRKYSA-N 425.506 3.550 30 50 IHEA NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1C[C@H]1COc2ccccc2O1 218537164 WGHUNFSFQDNTNB-HNNXBMFYSA-N 439.924 3.816 30 50 IHEA NS(=O)(=O)c1ccc(N/N=C(\C=C\c2ccc(F)cc2)c2ccc([N+](=O)[O-])cc2)cc1 390834939 TXDTZHXZWNAHJS-DFUGZKFCSA-N 440.456 3.911 30 50 IHEA Cc1nc(C(C)C)sc1C(=O)NC[C@@H]1CN(C(=O)c2ccc(C#N)[nH]2)Cc2ccccc21 1875331032 MAVJQRCBCUCRPE-QGZVFWFLSA-N 447.564 3.944 30 50 IHEA C=C(C)[C@@H]1CC=C(CN2CCc3nnc(CCNC(=O)c4ccc(F)cc4)n3CC2)CC1 12280599 RQOVFIPYXXYVLS-HXUWFJFHSA-N 437.563 3.550 30 50 IHEA C/C(CC(=O)NC12CC3CC(CC(C3)C1)C2)=N\NS(=O)(=O)c1ccc2ccccc2c1 12343279 VNSBKRBIONZFLY-WGOQTCKBSA-N 439.581 3.969 30 50 IHEA C#C[C@](C)(CC)NC(=O)Cn1nnc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1 8590998 PMBUETVGFPNJAE-JOCHJYFZSA-N 441.894 3.630 30 50 IHEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@@H]2c1cccc(OC)c1 14943982 VXVPOJLVAWXQCN-XFQAVAEZSA-N 425.506 3.550 30 50 IHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(OC)c1OC 2055353 WQILFRMTUYSTSJ-NRFANRHFSA-N 443.540 3.888 30 50 IHEA O=C(O)[C@H](Cc1ccccc1)N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 6133854 ACNOQWFJWUOXNM-FQEVSTJZSA-N 442.924 3.761 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(Cl)c1 20561389 NAMNWSRSYWTPFU-OEPMTFCVSA-N 431.916 3.906 30 50 IHEA C=CCn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1OC 17094413 SUEUUSQMJOBKDS-UHFFFAOYSA-N 425.470 3.779 30 50 IHEA COc1cccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c1OC 8666630 LJESWOWFPQXGMM-GUEMKRCZSA-N 438.483 3.930 30 50 IHEA Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1ccncc1 13569861 ZQQQAMOKGLXOSW-JOCHJYFZSA-N 437.540 3.565 30 50 IHEA C#Cc1ccc([C@H]2CCCN2c2ccc(S(=O)(=O)NCC(F)(F)F)cc2C#N)cc1 2325828811 RQSFEUVLJXNKGZ-LJQANCHMSA-N 433.455 3.722 30 50 IHEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccncc2)cc1C 17138293 LMRXIYALCUKKBL-QFIPXVFZSA-N 437.540 3.709 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(N(C)C)cc2)cc1 1167264 NYEAQUXYJFAYJG-QHCPKHFHSA-N 443.503 3.935 30 50 IHEA C=CCOc1ccccc1CN1CCC2(CC1)C(=O)N(CCc1ccccc1)C(=O)N2C 14537794 RQSJKPYYQIHNCX-UHFFFAOYSA-N 433.552 3.723 30 50 IHEA COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1OC 32575569 LYRDUHCRJVUWRO-OYKKKHCWSA-N 442.541 3.704 30 50 IHEA C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1 55253836 YAFGDKGQCUNMLH-FQEVSTJZSA-N 433.955 3.683 30 50 IHEA CC(C)(C)OC(=O)[C@@H]1[C@@H](c2ccc(C#N)cc2)c2c(OC(C)(C)C)n[nH]c2C[C@]1(C)O 252516090 QAVITJVFLRRINX-KDLAUNOPSA-N 425.529 3.856 30 50 IHEA N#C[C@]1(C(=O)N2CCCN(C(=O)c3c[nH]c4ccccc34)CC2)CCc2ccccc2C1 1875257257 DGQYAOJMYWPWBS-SANMLTNESA-N 426.520 3.541 30 50 IHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 1203850 VSLUNCLOYSJTRX-UTKZUKDTSA-N 440.496 3.921 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1cccnc1 19957359 LGMGEKNUXNLDGK-JOCHJYFZSA-N 437.540 3.789 30 50 IHEA C=C1[C@@H](OCOC)CC[C@]2(C)[C@@H]1C[C@H]1CC(=O)[C@]3(CO3)[C@@H]([C@H]3OC(C)(C)O[C@@H]32)C1(C)C 71786591 AAYILNOIKRASKH-IWOCTFIFSA-N 434.573 3.872 30 50 IHEA CCOc1cc(C#N)cc(Br)c1OCC(=O)N1CC[C@@H]2[C@H]1[C@H]2C(F)(F)F 252673690 RKMMQAABWDTORM-LKTVYLICSA-N 433.224 3.507 30 50 IHEA N#CCN1CCc2ccc(NC(=O)c3cnn(-c4ccc(F)cc4)c3-n3cccc3)cc21 2325728447 WEIXMAJGTHSKKH-UHFFFAOYSA-N 426.455 3.940 30 50 IHEA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)c1ccc(C#CC(C)(C)O)cc1 12763222 QVTPYTGHNLOCEE-UHFFFAOYSA-N 436.571 3.975 30 50 IHEA CC(=O)N1CCN(c2cccc(N=C(O)c3cccc(Nc4cnn(C)c4)c3)c2C)C1=O 328591517 QDNSWJGHQXAXBM-UHFFFAOYSA-N 432.484 3.897 30 50 IHEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 9008362 OEYGOXQXBXVXKR-JOCHJYFZSA-N 430.460 3.877 30 50 IHEA COc1ccc(OC)c(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)c1 9329501 FMXPERXXIMEZLW-SRZZPIQSSA-N 430.486 3.533 30 50 IHEA C=CCSc1nnc(NC(=O)CCCN2C(=O)c3cccc4cccc(c34)C2=O)s1 9637421 NQFTYCLRTQRMCX-UHFFFAOYSA-N 438.534 3.984 30 50 IHEA CCOC(=O)c1ccc2c(c1)nc(CN1C(=O)CS/C1=C\C(=O)C(C)(C)C)n2CC 328593684 WZABMYPQSAVIIQ-JAIQZWGSSA-N 429.542 3.765 30 50 IHEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)ccc1OCC(C)C 8901257 JFMVFDLMKNRJIG-JOCHJYFZSA-N 437.540 3.565 30 50 IHEA biogenic C=CCON1C(=O)[C@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216188130 QSBOVONIHHEGAC-YUGWGPBPSA-N 425.910 3.551 30 50 IHEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 4125692 YLOJPYINKRWNHD-NRFANRHFSA-N 440.927 3.641 30 50 IHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1 9680303 JEDNMHWFYJYRNP-HJPURHCSSA-N 449.503 3.792 30 50 IHEA biogenic O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@H]12)Oc1cccc(Cl)c1Cl 19857067 RYOUXWVIBJZOIC-GXTWGEPZSA-N 437.345 3.812 30 50 IHEA Cc1cc(Br)c(NC(=O)CO/N=C(/N)c2cccs2)c(Br)c1 170138539 GVHPRTIFZRBORY-UHFFFAOYSA-N 447.152 3.857 30 50 IHEA O=C(C[C@H]1S/C(=N\N=C\c2cccc(O)c2)NC1=O)Nc1cccc(Cl)c1Cl 1205676 KIOHEGCHUPFBQO-SCDDIDHTSA-N 437.308 3.649 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1cccs1 217602097 ZKURANFXYXMRLU-OEPMTFCVSA-N 443.546 3.743 30 50 IHEA Cc1c(S(=O)(=O)Nc2c(C#N)cnn2-c2ccccc2)cnn1-c1ccc(Cl)cc1 170609158 TVDTYXAODIDSHO-UHFFFAOYSA-N 438.900 3.692 30 50 IHEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccc(NC(C)=O)cc3)nc21 2746230 OXIBQPHHOYOOTE-UHFFFAOYSA-N 432.509 3.855 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@@H]12)Oc1cc(Cl)ccc1Cl 15306213 BSJGCPRSXNOXIC-WFASDCNBSA-N 437.345 3.812 30 50 IHEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2cccs2)nc1C 13161700 GTOVRBJSKUYDAZ-AWEZNQCLSA-N 444.490 3.984 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)ccc1OC 2776118 MEPGACBAJQTSDB-OAQYLSRUSA-N 431.554 3.968 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccc(C)c([N+](=O)[O-])c2)nnc1-c1ccccc1O 2853065 CIFYKAGUHJRYGC-UHFFFAOYSA-N 425.470 3.784 30 50 IHEA C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1Br 2936333 SMIODVSMKAWCIX-LFIBNONCSA-N 441.281 3.989 30 50 IHEA Cc1ccc(S(=O)(=O)/N=C2\C=C(n3nnc4ccccc43)C(=O)c3ccccc32)cc1 2878934 MVDCJYBBIVFDTL-LKUDQCMESA-N 428.473 3.655 30 50 IHEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@](CO)(Cc3ccc(F)cc3F)C2)cc1 11878972 CSLORBHVYQNEKA-VWLOTQADSA-N 427.491 3.545 30 50 IHEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(CCCSC)CC2)C1=O 11881276 MIDCWAHFVMMZFD-RUZDIDTESA-N 441.641 3.788 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccsc1 19857891 NAENSSYXXUOWNC-DOPJRALCSA-N 443.546 3.743 30 50 IHEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1 95396974 ZLQZCSSECIDVGZ-JOCHJYFZSA-N 446.507 3.734 30 50 IHEA COC(=O)[C@@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191777 SOXHNLBSXAJLRC-XTZNXHDOSA-N 441.431 3.611 30 50 IHEA C=CCC(O)(CC=C)CNC1CCN(c2ccc(CC(=O)NCc3ccccc3)cc2)CC1 11912972 RJZPWIKGHSNKJR-UHFFFAOYSA-N 447.623 3.987 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1cccnc1 19957354 LGMGEKNUXNLDGK-QFIPXVFZSA-N 437.540 3.789 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccs1 239165323 NYELOHXUYPMYHA-GIJMVEMTSA-N 429.538 3.847 30 50 IHEA CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@]12C 1772492047 JZPSRZBVUXAFOV-PNXWADFXSA-N 426.509 3.504 30 50 IHEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3cc(C)nc4ccc(C)cc34)CC2)C1=O 11782598 FPYMBPGVWQSOSY-SANMLTNESA-N 448.567 3.981 30 50 IHEA COc1cc(/C=N\N2CCN(Cc3ccc(Cl)cc3)CC2)cc(Br)c1O 13382291 UJBOQTSCAQOGJW-UUYOSTAYSA-N 438.753 3.968 30 50 IHEA Cc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)[C@](C#N)(C(N)=O)[C@@H]3C=Cc4ccccc4N23)cc1 230060885 ZKCIZRUNBYAAHG-IPVQETTRSA-N 434.499 3.636 30 50 IHEA COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C=C(N(C)Cc3ccccn3)C[C@H]1C)C2=O 824567097 JSPOEEGQWIYLQN-ZLOXQWCVSA-N 442.899 3.691 30 50 IHEA biogenic N#C[C@@H]1CN(Cc2cn(-c3ccccc3)nc2-c2ccncc2)C[C@@]12C(=O)Nc1ccccc12 1875255779 GWOFLHPJHGDRFW-JIPXPUAJSA-N 446.514 3.780 30 50 IHEA Cc1ccc(S(=O)(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1 1214089 VWMCDTZTQNTHQB-CAOOACKPSA-N 448.136 3.538 30 50 IHEA COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)cc1OC 15951931 NFGURHNVNRTTJJ-QGZVFWFLSA-N 432.270 3.674 30 50 IHEA CC(=O)N1CCN(c2cccc(N=C(O)[C@@H](C)n3ccc4ccccc4c3=O)c2C)C1=O 328591484 JHENMNMPHGRNOT-MRXNPFEDSA-N 432.480 3.948 30 50 IHEA C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCCC(=O)Nc1ccccc1 2885361 JOTLRCPVGSNYPB-UHFFFAOYSA-N 439.516 3.654 30 50 IHEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1C 24116221 TWCDIBIAXFFIMR-JOCHJYFZSA-N 438.499 3.839 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(Cl)c1 239347103 MCQCVMPSGLKXNX-OYYNGEPBSA-N 431.916 3.905 30 50 IHEA C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2scc(-c3ccccc3)c2c1=O 937456 XLWMQMRZWWGWGW-INIZCTEOSA-N 441.578 3.698 30 50 IHEA Cc1nn(CC(=O)Nc2sc3c(c2C#N)CCCC3)c(C)c1I 1432676 RPXZJSKNUHMEPJ-UHFFFAOYSA-N 440.310 3.555 30 50 IHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(OC)c1 2055273 VNJPPLNEBVLCTI-QFIPXVFZSA-N 443.540 3.888 30 50 IHEA CCOC(=O)[C@H](C(=O)c1ccccc1)C1=CC(=O)C(=O)c2ccc(Br)cc21 2811253 VVRVQUVJWSDDJR-SFHVURJKSA-N 427.250 3.660 30 50 IHEA C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(Cc1cccc(C)c1)CC2 12185569 HUWJECORKZDFJC-FTJBHMTQSA-N 434.580 3.917 30 50 IHEA COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(CC(C)C)cc2)cc1OC 32575597 BOPDPMCFCDYLHJ-OYKKKHCWSA-N 442.541 3.605 30 50 IHEA COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(C2CCCCC2)C(C)=C1C(C)=O 3612606 BECMJCXCJSUXTD-NRFANRHFSA-N 438.446 3.764 30 50 IHEA O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)ccc1Cl 245226627 GVNHGGOBTZGUGO-WJRMTBNOSA-N 436.851 3.829 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2sc3c(c2c1=O)CCC3 628460 VFBXNNVILAWDJZ-UHFFFAOYSA-N 441.534 3.592 30 50 IHEA COC(=O)c1cc(COC(=O)CSc2nc(O)cc(C(F)(F)F)c2C#N)c(C)s1 757028188 QDYJVLLQNMVFEH-UHFFFAOYSA-N 446.428 3.670 30 50 IHEA COc1cc(/C=N/N2C(=O)CSC2=S)ccc1OCCOc1ccc(C)c(C)c1 2957985 OMOHKWRBDFSBCJ-WSDLNYQXSA-N 430.551 3.964 30 50 IHEA COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)cc1OC 14978194 DQGXLLTZTFDVFH-SFHVURJKSA-N 427.566 3.983 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc(OC)c2OC)cc1 20606432 PKQXUQPKSPXORB-OAQYLSRUSA-N 446.459 3.890 30 50 IHEA CCCCCCCCCn1c(NCc2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C 53333408 LHVRJYYJZPDUIK-UHFFFAOYSA-N 427.549 3.795 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 95201967 VRJLBKZUTZGPAS-XCLFUZPHSA-N 440.477 3.897 30 50 IHEA CCCCCCCCC(=O)N[C@@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl 8828585 MSFAMSHQKFJAOQ-AWEZNQCLSA-N 432.845 3.756 30 50 IHEA COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 1059463 FMVYLBAOQNDNNP-IBGZPJMESA-N 437.427 3.688 30 50 IHEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O 9559941 IGOSTFZBAVVBGU-SJORKVTESA-N 437.492 3.812 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 19787715 UXGIVANBJWJPFQ-WIJYMUHASA-N 449.507 3.915 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(F)c1 239412574 SWNBIJGPZMNYEY-YIILKADPSA-N 441.499 3.925 30 50 IHEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)[C@@H]1C[C@@H]31 244724330 MRXNDZGLIVZYFX-KSRGWACSSA-N 437.839 3.895 30 50 IHEA aggregator N#Cc1cc(N2CCC[C@@H](c3ncc[nH]3)C2)cc(N2CCC[C@@H](c3ncc[nH]3)C2)c1[N+](=O)[O-] 301991598 PZRRQLNSEMIHHO-IAGOWNOFSA-N 446.515 3.681 30 50 IHEA N#Cc1ccc(-c2cccc(CNS(=O)(=O)c3cc(Br)cnc3N)c2)s1 2325874718 YMXFBIIQWKGZQI-UHFFFAOYSA-N 449.355 3.505 30 50 IHEA CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@H]2c1cccs1 8436997 UIXCUEUYHBHJSK-IBGZPJMESA-N 433.533 3.847 30 50 IHEA C[C@H]1Oc2ccccc2C=C1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCCN(C)C 13131055 ASUQNNFOHVBDDZ-HXOBKFHXSA-N 432.520 3.708 30 50 IHEA C=CCOc1cccc(C(=O)N2CCC3(CC2)C[C@H]3C(=O)NCCCc2ccncc2)c1 14882185 VXHRKJFKONGCJQ-QHCPKHFHSA-N 433.552 3.638 30 50 IHEA O=S(=O)(CN/C(=N\C(=S)Nc1ccc(F)cc1)c1ccccc1)c1ccccc1 25572708 UFDUTRQZBZTJIH-UHFFFAOYSA-N 427.526 3.990 30 50 IHEA C=CCN1C(=S)N(c2ccc(Cl)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OC)cc1 1123602 YEMRNVNEKHAYRY-SFHVURJKSA-N 429.929 3.866 30 50 IHEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2cc(Br)ccc2OC)cc1 16789662 RYODCNSMXQQUPQ-RGVLZGJSSA-N 448.346 3.981 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1 19638778 WRYFIHYCEODQDR-BOUXLOLZSA-N 443.565 3.596 30 50 IHEA N#Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c2ccccc21 253387519 FUUZDTUHIRWHNX-XSHQOQJLSA-N 446.510 3.948 30 50 IHEA N#Cc1ccccc1Cn1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c2ccccc21 239046629 FUUZDTUHIRWHNX-NVRZZMOUSA-N 446.510 3.948 30 50 IHEA O=C(/C=C/c1ccc2c(c1)OCO2)C[C@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21 1147222 AAJMWIHPPOHERT-LEYIMRRPSA-N 427.456 3.822 30 50 IHEA Cc1ccc(-n2[nH]c(C)c(NN=C3C=CC=C(c4cccc(C(=O)O)c4)C3=O)c2=O)cc1C 252551075 TYEXNVNUZXJNBN-UHFFFAOYSA-N 442.475 3.779 30 50 IHEA N#CCC1(CNC(=O)N2CC[C@](c3nc(-c4ccc(F)cc4)no3)(C(F)(F)F)C2)CC1 952891826 CMBHEGOYEFEXIS-IBGZPJMESA-N 437.397 3.785 30 50 IHEA N#Cc1cc(Oc2ccc(NC(=O)Nc3cccc(Cn4cccnc4=O)c3)cc2)ccn1 2325736433 YOVRQTLEHSQJTJ-UHFFFAOYSA-N 438.447 3.995 30 50 IHEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1cccc(Br)c1)c1ccco1 1152938 DMEQZSLEFVLRPU-HNNXBMFYSA-N 426.226 3.615 30 50 IHEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)ccc1O 9560002 GDCUNHHAPUCVHZ-CRAIPNDOSA-N 437.492 3.812 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)cc1 20029061 UIDDXYTVTPXDPS-KHDYIWLOSA-N 431.916 3.905 30 50 IHEA CS(=O)(=O)O[C@@H](c1ccccc1Cl)[C@H](OS(C)(=O)=O)c1ccccc1Cl 101131481 JVYCYWYLWCDLDL-IYBDPMFKSA-N 439.338 3.728 30 50 IHEA C[C@@H](NC(=O)CON=C(N)c1ccc(OCc2cccnc2)cc1)c1ccc(Cl)cc1 726185598 MJCZTPZFSMUPBC-MRXNPFEDSA-N 438.915 3.828 30 50 IHEA C=CCN(C(=O)/C=C/c1cnn(C)c1C)c1nc(C(F)(F)F)c(C(=O)OCC)s1 13961459 MCXIYBGZBBDEIP-BQYQJAHWSA-N 428.436 3.613 30 50 IHEA Cn1c2c(c(=O)[nH]c1=O)[C@H](c1cccc(Cl)c1Cl)C1=C(N2)c2ccccc2C1=O 18322759 LOCIOMYTTYQZRC-CYBMUJFWSA-N 426.259 3.545 30 50 IHEA biogenic CCn1cc(/N=C2\S[C@H](CC(=O)Nc3ccc(C)cc3)C(=O)N2[C@@H]2CC[C@H]2C)cn1 1875255250 TWFZRIZQWMTOAS-JILLRQAJSA-N 425.558 3.970 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9334463 OLDRPWLLFDPSIM-HXUWFJFHSA-N 431.404 3.781 30 50 IHEA CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)c1 252394548 QTJFLUOEJMVMBX-CQCQFAPMSA-N 430.460 3.510 30 50 IHEA CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 254877137 DTAHVNJOQVGRGJ-GVOGGBJJSA-N 432.557 3.744 30 50 IHEA N#Cc1nc(-c2cccc3c(=O)cc(-c4ccccc4)oc23)oc1NCCN1CCOCC1 1857800093 NFYARRQFMFOWNV-UHFFFAOYSA-N 442.475 3.731 30 50 IHEA CCn1cc(Br)c(C(=O)NC(=S)Nc2sc3c(c2C#N)CCCC3)n1 1002753 JTMOQIUFOBBAGV-UHFFFAOYSA-N 438.376 3.604 30 50 IHEA Cc1c(C(=O)N(C)C)sc(NC(=O)[C@@H](C)n2nc(C(F)F)c(Cl)c2C)c1C#N 2779210 PZOQRCPDTAMMNR-SECBINFHSA-N 429.880 3.926 30 50 IHEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S1)c1ccc([N+](=O)[O-])cc1 12378789 YNRIBLNLVLIQGN-IMQYADFFSA-N 445.888 3.589 30 50 IHEA CC(C)c1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 19883584 WJPZTRVPXHVLOL-NRFANRHFSA-N 440.565 3.782 30 50 IHEA O=C(C#Cc1ccccc1)N1CCC[C@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 55036840 UHNLJSBNDMCPKM-QHCPKHFHSA-N 441.497 3.870 30 50 IHEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nnc(C(C)C)s3)nc21 2746291 ZJMWCWLINSAGMS-UHFFFAOYSA-N 425.543 3.871 30 50 IHEA N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4ccccc4)CC3)cc2)c(F)c1 2883408 NWBWDVIGSICUIA-UHFFFAOYSA-N 428.467 3.912 30 50 IHEA C[C@H]1CCCN(c2nc(Sc3ccc(C#N)cn3)nc(Sc3ccc(C#N)cn3)n2)C1 1875391191 QXZNOKVWAYACBF-AWEZNQCLSA-N 446.565 3.944 30 50 IHEA COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 1010077 HFJTWOKRPYXTLB-QFIPXVFZSA-N 449.507 3.714 30 50 IHEA CCCOc1ccc(CN2C(=O)CS/C2=N\N=C\c2ccc(OC)c(OC)c2)cc1 8951224 MSUYTHVYEAQPGJ-KRLZMICPSA-N 427.526 3.958 30 50 IHEA CS(=O)(=O)c1ccc(Br)c(C(=O)Nc2cc(C#N)c3ccccc3n2)c1 809078752 RTCFRPCABFTECK-UHFFFAOYSA-N 430.283 3.525 30 50 IHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 95393472 XINGWACGNHAXMJ-NRFANRHFSA-N 446.463 3.768 30 50 IHEA O=C(CSc1n[nH]c(N/N=C/c2c[nH]c3ccccc23)n1)Nc1c(F)cccc1F 20608382 AMWBUMFUQYKVGZ-NUGSKGIGSA-N 427.440 3.741 30 50 IHEA CC(C)(C)O/C(O)=N/CC1(/C(O)=N/C[C@H](c2ccccc2)N2CCOCC2)CCOCC1 328592730 ZTFYKLNPSCOPTL-HXUWFJFHSA-N 447.576 3.542 30 50 IHEA C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 55153346 JXHSOLHQQTYSIJ-FQEVSTJZSA-N 449.517 3.909 30 50 IHEA CCCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3ccc(F)cc3)C2=O)cc1 100069549 HFUPZQXOPQERLR-RUDKWAFVSA-N 442.516 3.928 30 50 IHEA N#Cc1nc(-c2cccc3c(=O)cc(-c4ccccc4)oc23)oc1N1CCC(C(N)=O)CC1 1857800134 KKXFTJCMINBNHV-UHFFFAOYSA-N 440.459 3.688 30 50 IHEA COc1ccc(-c2nc(SCC(=O)Nc3ccc(Cl)cc3)[nH]c(=O)c2C#N)cc1 6458992 WSVWGEUXNKOVLR-UHFFFAOYSA-N 426.885 3.701 30 50 IHEA C=CCn1c(CNc2ccccc2)nnc1SCC(=O)Nc1cccc(NC(C)=O)c1 2744823 JSTKNZQLKSKCAD-UHFFFAOYSA-N 436.541 3.765 30 50 IHEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(CCCSC)CC2)C1=O 11881277 MIDCWAHFVMMZFD-VWLOTQADSA-N 441.641 3.788 30 50 IHEA CC[C@@H](C)c1ccc(S(=O)(=O)N/N=C/c2c[nH]nc2-c2ccc(OC)c(OC)c2)cc1 19636470 PDLODJIEBNIYDG-LZCVXGSNSA-N 442.541 3.920 30 50 IHEA CSc1ccc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1 20028871 WVDKQVHNBIAOEP-OAQYLSRUSA-N 426.582 3.871 30 50 IHEA C=CCOc1ccccc1CN1CCOc2ccc(CN3CCC[C@H]3C(=O)OC)cc2C1 11782269 ADIAKTQEAOYDCK-QHCPKHFHSA-N 436.552 3.783 30 50 IHEA CCCCOc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)cc1OC 16212884 IQXVOBQHOXYJAH-FQEVSTJZSA-N 429.469 3.692 30 50 IHEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 19884192 VXRHOPFXLDKYAZ-LJQANCHMSA-N 443.887 3.778 30 50 IHEA COCCCCN(c1ccc(Br)cn1)S(=O)(=O)c1cc(C#N)ccc1C 225530443 XEKRZMJBUBLQAW-UHFFFAOYSA-N 438.347 3.646 30 50 IHEA CN(CC1CCN(CCc2ccccc2F)CC1)C(=O)c1ccc(C#CC(C)(C)O)cc1 12571052 KCDIFHFOFWYNQC-UHFFFAOYSA-N 436.571 3.975 30 50 IHEA C[C@H]1Oc2ccccc2C=C1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCCN(C)C 13131058 ASUQNNFOHVBDDZ-UZUQRXQVSA-N 432.520 3.708 30 50 IHEA CC1(C)CC(=O)C=C(C(=O)N2CCC[C@@H]3CN(C(=O)CCCc4ccccc4)CC[C@@H]32)O1 23478898 PXHBSXMJSGQXCZ-IRLDBZIGSA-N 438.568 3.501 30 50 IHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1coc2ccccc2c1=O 2755430 JMDIWJPQZHBTPW-NRFANRHFSA-N 437.492 3.587 30 50 IHEA biogenic O=C(NCCc1c[nH]c2ccccc12)[C@@H]1CC12CCN(C(=O)C#Cc1ccccc1)CC2 12278990 XGSCRRYIYMBRNI-QHCPKHFHSA-N 425.532 3.507 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OCC 35898368 FJAISKBNFCNGLG-MMACOIQUSA-N 441.524 3.652 30 50 IHEA C#CCCC1(CCNC(=O)[C@@H]2Cc3ccccc3CN2C(=O)c2ccccc2Cl)N=N1 2325900433 YTWREFJBQDHJHO-NRFANRHFSA-N 434.927 3.989 30 50 IHEA C=CCNC(=O)COc1cc(C(F)(F)F)nc2ccc(I)cc12 253426541 WVSYLEGKMNJUCU-UHFFFAOYSA-N 436.171 3.539 30 50 IHEA COC(=O)[C@]1(c2ccccc2)CCN(C(=O)Cc2csc(N=C(O)c3ccccc3)n2)C1 328592572 DUVLOMKUPCXLSY-XMMPIXPASA-N 449.532 3.665 30 50 IHEA COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1OC 8738302 PRBOUPHUARTLKD-NRFANRHFSA-N 447.491 3.569 30 50 IHEA N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1 1772572715 LSYANGLAZUZYFX-UHFFFAOYSA-N 425.414 3.973 30 50 IHEA Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1 1772768818 IJHAXMJRQQTBPL-UHFFFAOYSA-N 426.524 3.558 30 50 IHEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3ccc(OC)c(C)c3OC)CC2)C1=O 12212855 ZVBMALRDIOHETQ-DEOSSOPVSA-N 429.561 3.501 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1F 13536930 JZXOREWWYVOBSY-HXUWFJFHSA-N 441.459 3.654 30 50 IHEA COCCN(Cc1ccc(C#CCCO)cc1)C[C@@H]1CCCN(C2Cc3ccccc3C2)C1 14980954 NPNDCWXUVVVIFG-SANMLTNESA-N 446.635 3.748 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1 1461050 JJODYIVJJCBWJV-VDKWYEAUSA-N 425.525 3.950 30 50 IHEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@@H]2c1ccco1 9483118 ZPLMJRGIUGHPNN-XMMPIXPASA-N 435.524 3.755 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 19787713 UXGIVANBJWJPFQ-VOCPSOEZSA-N 449.507 3.915 30 50 IHEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H](NCc1cc(-c3ccccc3)on1)C2 14750337 SGGGJSJXWNUMRA-HXUWFJFHSA-N 445.567 3.997 30 50 IHEA O=C(NCCc1c[nH]c2ccccc12)[C@H]1CC12CCN(C(=O)C#Cc1ccccc1)CC2 12278991 XGSCRRYIYMBRNI-HSZRJFAPSA-N 425.532 3.507 30 50 IHEA C=CCOc1ccccc1[C@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCCC2)nn1 65363225 DLEXIBIHNCVDNP-LJQANCHMSA-N 444.539 4.000 30 50 IHEA CC(=O)N[C@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl 12379476 OFEPDNXTBVKZGW-GFCCVEGCSA-N 425.794 3.617 30 50 IHEA CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1CCO 13905030 ZQLIAKJHIRHCFA-XIIQHIPDSA-N 433.932 3.577 30 50 IHEA biogenic,in-vitro C#CCOc1ccc([C@@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OCC 16382500 ADPQTBAAQHWQSN-QFIPXVFZSA-N 436.533 3.591 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1 33936391 WRYFIHYCEODQDR-LXGCGDOSSA-N 443.565 3.596 30 50 IHEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)[C@@H]1C[C@@H]31 252428662 SNWXRRXECORCIY-KZEXFXNGSA-N 437.839 3.895 30 50 IHEA C[C@@]1(CN2C(=O)[C@H](CC(=O)NC3CC3)S/C2=N/c2ccc(F)c(Cl)c2)CCCO1 1875265283 LNSRJUSHZWQBGC-TZRVVRPKSA-N 439.940 3.648 30 50 IHEA COC(=O)[C@@](NC(C)=O)(Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2)C(F)(F)F 2191720 GDXFIXJLQIASOB-BBATYDOGSA-N 431.480 3.750 30 50 IHEA COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1cc(OC)c(OC)c(OC)c1 9318510 JCKNJSVXHCFVTI-GOBVOVFGSA-N 426.498 3.816 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@@H]12)Oc1ccc(Cl)c(Cl)c1 15306613 MNLPKDSJBRFWGA-WBMJQRKESA-N 437.345 3.812 30 50 IHEA C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(OCC)c1O 22215642 BOQZYUUQMGOPNZ-LICLKQGHSA-N 426.856 3.839 30 50 IHEA CCCOc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3cccs3)C2=O)cc1 96167271 NCZUJHJGYMBGJG-NEIHUHTASA-N 430.555 3.851 30 50 IHEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(C(=O)C3CCCCC3)CC2)C1=O 12054036 IMIHMQZIYFIABG-HHHXNRCGSA-N 449.595 3.752 30 50 IHEA COc1cccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1 19925819 FPTRPZKTUZKPCF-HXUWFJFHSA-N 428.916 3.879 30 50 IHEA N#Cc1ccc(CN2CC[C@H](NC(=O)NCCCc3cccc(C(F)(F)F)c3)C2=O)cc1 486497632 UFDUHUUJFXRGIE-FQEVSTJZSA-N 444.457 3.610 30 50 IHEA COc1ccc(NC(=O)C(F)(F)N2C(F)(F)C(F)(F)OC(F)(F)C2(F)F)cc1 97950870 GEECBWCGXXJTPI-UHFFFAOYSA-N 430.198 3.930 30 50 IHEA COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(F)cc2)C(C#N)(C#N)[C@H]1c1ccccc1 230001147 PRXFMTTUJTWQJI-AABGKKOBSA-N 434.423 3.515 30 50 IHEA O=S(=O)(c1cc(/C(O)=N/CCc2ccc3n[nH]cc3c2)ccc1Cl)N1CCCCC1 328592033 PWSXGRWQDJLABV-UHFFFAOYSA-N 446.960 3.938 30 50 IHEA CCOc1cccc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)c1O 9108943 QFZWCNPWFIRLTQ-SRZZPIQSSA-N 430.486 3.620 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@@H]1c1ccccc1 35354256 ZALRXOAEEJKRDT-MTNREXPMSA-N 449.503 3.994 30 50 IHEA Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 25584932 YMAPASBLCPXSKQ-BJMVGYQFSA-N 444.494 3.647 30 50 IHEA COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccccc3)cc2Cl)cc1 1175389 MWLOGODVNQMJFF-OEAKJJBVSA-N 444.896 3.880 30 50 IHEA CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C(/C)c3ccc(F)cc3)NC2=O)cc1 1213433 PTZZSEVTBNMFCA-YBNTXHARSA-N 428.489 3.565 30 50 IHEA C=CCOc1ccc(/C=c2\sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1 1773963 FTOMXHUJASCRJT-ATVHPVEESA-N 440.322 3.693 30 50 IHEA CCOC(=O)[C@@]1(Cc2cccc(OC)c2)CCCN(Cc2ccc(C#CCCO)cc2)C1 12592468 OEZZOSIZMKITRX-HHHXNRCGSA-N 435.564 3.817 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(Cl)cc1 195752935 UIDDXYTVTPXDPS-OYYNGEPBSA-N 431.916 3.905 30 50 IHEA C=C(C)COCCNC(=O)N1CC[C@](c2nc(-c3ccc(F)cc3)no2)(C(F)(F)F)C1 952891619 AZZLCDNNUBIYIQ-IBGZPJMESA-N 442.413 3.684 30 50 IHEA C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Br 2884025 FJLCXQCBVUOSMC-RVDMUPIBSA-N 427.254 3.680 30 50 IHEA CC[C@@H]1[C@H](C(=O)N2CCC[C@H](C/N=C(/O)OC(C)(C)C)C2)CCN1C(=O)OC(C)(C)C 328593861 SMBKYFJNGJMPPQ-KZNAEPCWSA-N 439.597 3.990 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccccc1O 2853542 HRRLFKNUFPIXBZ-UHFFFAOYSA-N 438.509 3.744 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C 19358601 XHZVWFCIJALMSH-OAQYLSRUSA-N 426.488 3.673 30 50 IHEA CCOC(=O)c1cccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)c1 245226892 QTJFLUOEJMVMBX-OVMLJTRSSA-N 430.460 3.510 30 50 IHEA CCOC(=O)N[C@](Nc1sc2c(c1C#N)CC[C@H](C)C2)(C(=O)OCC)C(F)(F)F 2191887 XFJHEMDMGIKTPT-DYZYQPBXSA-N 433.452 3.724 30 50 IHEA COC(=O)[C@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F 3666765 ULFIQYSSCLNWRW-MRXNPFEDSA-N 443.246 3.557 30 50 IHEA C=CCOc1c(I)cc(/C=C2\SC(=O)N(C)C2=O)cc1OCC 13880990 DUBJDRCZGTZLDV-LCYFTJDESA-N 445.278 3.921 30 50 IHEA CC(=O)O[C@@H]1C[C@@H]2[C@H]([C@H](OC(C)=O)C[C@]3(C)[C@H](C(C)=O)CC[C@H]23)[C@]2(C)CCC(=O)C=C12 257349711 QMVKBOXOOMXFOM-ZPOBSZBPSA-N 430.541 3.807 30 50 IHEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9179142 RDGIKSLAGIIRFW-QFIPXVFZSA-N 430.460 3.877 30 50 IHEA Oc1c(Br)cc(Br)cc1/C=N/Nc1nc(-c2ccncc2)no1 1875264410 WXBQTVUXKLKIEG-CNHKJKLMSA-N 439.067 3.808 30 50 IHEA COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O 861434 KEQIRXZPJAGGIQ-VBKZILBWSA-N 447.915 3.744 30 50 IHEA biogenic CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@H]1c1cccc(Br)c1 19882991 OUFWXDLUYBJUHY-QGZVFWFLSA-N 433.302 3.572 30 50 IHEA O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)ccc1Cl 253369651 GFXHOXSPAONPJO-YRNNHBIUSA-N 436.851 3.685 30 50 IHEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@H]1c1cccc(Br)c1)c1ccco1 1120621 JYEZCLMGLBLDGW-YOEHRIQHSA-N 432.270 3.799 30 50 IHEA COc1cc(/C=N/n2c(S)nnc2-c2ccccc2Br)cc(OC)c1OC 1478460 HEZFUTDKLLFVBO-KEBDBYFISA-N 449.330 3.904 30 50 IHEA COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(OC)c(OC)c2)c1 13568690 DFEBRJYOUANQOR-MAUKXSAKSA-N 437.492 3.725 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cc(OC)ccc1OC 20265483 VWZSMCZGBCXRKV-FQEVSTJZSA-N 444.553 3.685 30 50 IHEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(OCC)cc1 1431776 WXGQZUHJFQKJAR-SKPFHBQLSA-N 433.504 3.879 30 50 IHEA CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)ccc1O 6783973 FJRSSRVZWVEIRS-OAQYLSRUSA-N 425.481 3.714 30 50 IHEA O=C(O)COc1ccccc1[C@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccco1)C3=O 253414960 ZEUJSZSSTGVSDP-DZGUVLCISA-N 432.384 3.800 30 50 IHEA biogenic CC(C)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1N[C@H](C)c1cccc(C#N)c1 2325827754 POUVNEXQVRNELC-GOSISDBHSA-N 442.585 3.820 30 50 IHEA O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C#CC2(O)CCCCC2)cc1 12360163 MZQZMUHLRDVZLZ-HSZRJFAPSA-N 430.504 3.640 30 50 IHEA C=C(C)CN(CC)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 15002814 URMNDXYFIOWDOZ-UHFFFAOYSA-N 431.496 3.974 30 50 IHEA Cn1cc(C#N)cc1C(=O)N1CCCCN2CCCC[C@H]2CCc2cccc(c2)OCC1 1857703009 DURLUQLBQFEPIK-QHCPKHFHSA-N 434.584 3.999 30 50 IHEA C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccccc1C 2861462 AAJMWNFIKWETCA-GOSISDBHSA-N 449.580 3.672 30 50 IHEA CCO/C(S)=N/C(=N\S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 15660007 NXRRNHRXZAQZSW-UHFFFAOYSA-N 427.345 3.907 30 50 IHEA CC1(C)Cc2c(C#N)c(SCc3nc4ccccc4[nH]3)nc(N3CCOCC3)c2CO1 20029333 IQFZBGZSJVSYIN-UHFFFAOYSA-N 435.553 3.810 30 50 IHEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 1153670 HLMZHMFBDWDLBO-QGZVFWFLSA-N 436.811 3.821 30 50 IHEA COc1cc(C=NN2CCN(Cc3ccc(C)cc3C)CC2)cc(Br)c1O 244659570 HFAPFPNJQWWPFE-UHFFFAOYSA-N 432.362 3.932 30 50 IHEA C=CCOC(=O)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccc(Br)cc1 12343855 JUOJXQKIXPJBMY-SFQUDFHCSA-N 431.242 3.857 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1 626576 VPQRNZFGZFCEOA-KRWDZBQOSA-N 436.302 3.694 30 50 IHEA biogenic,in-vitro CC(C)(O)C#Cc1ccc(C(=O)N[C@@H]2CCCc3c2cnn3-c2ccc(F)cc2F)o1 15074905 JZNGJAPWVQPMSW-GOSISDBHSA-N 425.435 3.673 30 50 IHEA CN(c1oc(-c2cccc3ccccc23)nc1C#N)S(=O)(=O)c1ccc2c(c1)OCCO2 1857798539 MCYUZIYTTZEGHN-UHFFFAOYSA-N 447.472 3.963 30 50 IHEA COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccccn2)cc1 13549343 ZEVDYLAIIAEYCX-HXUWFJFHSA-N 432.407 3.790 30 50 IHEA COc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(OC)c1 17889092 JPPRAYGRYDROSC-WBMDGCLESA-N 438.483 3.930 30 50 IHEA COCCN1C(=O)/C(=C/c2ccc(N3CCOCC3)c(F)c2)SC1=Nc1ccccc1 252591615 BBIOQFNFIHIGCL-QWKKMKHHSA-N 441.528 3.913 30 50 IHEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 253387523 JEVSHMCMAQZPOA-UVROCMRSSA-N 443.459 3.561 30 50 IHEA C#CCN1C(=O)c2ccc(C(=O)Nc3c(C)cc(Cl)c4ccccc34)cc2S1(=O)=O 2325737134 SYCIJFYJBRLXEW-UHFFFAOYSA-N 438.892 3.832 30 50 IHEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc(Br)c1 19883346 VFJWBLXFBPUNHX-IBGZPJMESA-N 443.341 3.979 30 50 IHEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 715097 DOVAJWWOCZXUPI-INIZCTEOSA-N 425.397 3.973 30 50 IHEA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257350419 XIFOPRUQTNRWFJ-KMCKSWRYSA-N 430.541 3.808 30 50 IHEA C/C(=N\N=c1cc(C(F)(F)F)[nH]c(-c2ccncc2)n1)c1cccc(OCCN(C)C)c1 1875259330 LDXNICVSMCNICZ-WKULSOCRSA-N 444.461 3.756 30 50 IHEA C=CCn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1ccccc1C(C)C 2859405 MVVJRGFQICLYFD-UHFFFAOYSA-N 439.541 3.841 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 19638971 XSJRWKWAXJNZPG-OPAMFIHVSA-N 434.448 3.835 30 50 IHEA C=CCOc1ccccc1[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ccc(N2CCCCC2)nn1 65363226 DLEXIBIHNCVDNP-IBGZPJMESA-N 444.539 4.000 30 50 IHEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 244816758 SNWXRRXECORCIY-BISJRSAGSA-N 437.839 3.895 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(F)cc1 19792661 FHDVSHHHQXOUIY-HXUWFJFHSA-N 441.459 3.654 30 50 IHEA C[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)C2=C(O)N[C@@H]1CCS(=O)(=O)C1 2082931209 LUFDBFJULSUKBP-VXGBXAGGSA-N 438.596 3.654 30 50 IHEA CC#CCN1C(=O)N[C@@](Cc2cccc(F)c2)(C2CCN(C/C=C/c3ccco3)CC2)C1=O 14980612 VHRUZLGAUFEQSM-SDFSIIPZSA-N 449.526 3.701 30 50 IHEA Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@@H](OS(=O)(=O)c3ccc(C)cc3)CC2)cc1 101044494 SXWIMWVSNNGQEJ-WGSAOQKQSA-N 438.567 3.973 30 50 IHEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 244724331 MRXNDZGLIVZYFX-UGKMDEAVSA-N 437.839 3.895 30 50 IHEA aggregator COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2F)cc1 8996358 JSKNQZYIBNWABJ-OAQYLSRUSA-N 435.455 3.699 30 50 IHEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccnc2)ccc1OC(C)C 13451513 PIBHIYMDOAOOAH-JOCHJYFZSA-N 437.540 3.707 30 50 IHEA CCc1ccc2[nH]c3nc(N/N=C/c4cc(Br)c(O)c(OC)c4)nnc3c2c1 15015550 CWPMDLRGTLTDGU-ZVBGSRNCSA-N 441.289 3.991 30 50 IHEA CCOc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)cc2)cc1 2543120 KQAXWGADAMLDRY-LFVJCYFKSA-N 438.505 3.925 30 50 IHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc(Br)cc1 9356821 SWKMNGWLMYBBKL-KRWDZBQOSA-N 434.286 3.965 30 50 IHEA O=C(C[C@H]1S/C(=N\N=C\c2cccc(O)c2)NC1=O)Nc1ccc(Cl)cc1Cl 22184623 XTONXQIAQPQBLV-MNPVBQOISA-N 437.308 3.649 30 50 IHEA C[C@@H]1CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23C(=O)[C@@H]2O[C@H]2[C@H](C)C1 2332926189 USWDZBHKWSNHED-QHLGCEEASA-N 449.591 3.712 30 50 IHEA C[C@@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 252677938 BIQQJSWPUILQKQ-DIOPFGOASA-N 446.588 3.662 30 50 IHEA biogenic COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc([N+](=O)[O-])cc1 9239869 XNEBEAITJZVCLS-HXUWFJFHSA-N 440.452 3.527 30 50 IHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)cc1OC 9559921 MMAXRFPLOMCZFZ-WBVHZDCISA-N 437.492 3.725 30 50 IHEA C#Cc1cccc(C(=O)N(CCCN(C)C)CC2CCN(C3Cc4ccccc4C3)CC2)c1 12471252 RPDSTTMCGUZLAM-UHFFFAOYSA-N 443.635 3.941 30 50 IHEA CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)Oc1ccc(/C=N/[C@H]2CCS(=O)(=O)C2)cc1 253390513 QMIVXKYJEOARBF-STCQLOMDSA-N 430.353 3.789 30 50 IHEA O=c1c2c3c(sc2ncn1/N=C/c1cc2c(cc1Br)OCO2)CCCC3 1957466 NBRFKHPIYQDGLB-QPSGOUHRSA-N 432.299 3.710 30 50 IHEA COc1cc(/C=C/c2nc(O)c3c(n2)CCN(Cc2ccccc2)C3)ccc1OCC#N 2325720026 DXQDUSNYUAOKIN-CSKARUKUSA-N 428.492 3.822 30 50 IHEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1)[C@@H]1C[C@@H]31 252428568 MRXNDZGLIVZYFX-LEEIFHJUSA-N 437.839 3.895 30 50 IHEA COc1cc(/C=C2/Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)c(OC)c(OC)c1 218088150 FLXBIMDSTHHRNJ-DJKKODMXSA-N 428.437 3.659 30 50 IHEA biogenic O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 244724332 MRXNDZGLIVZYFX-WFZKYBPWSA-N 437.839 3.895 30 50 IHEA aggregator C=CC[C@H](CNC(=O)C(=O)N[C@H](Cc1ccccc1)Cc1cccnc1)c1ccccc1 1875334393 MFZGOQHTEDUIQZ-JWQCQUIFSA-N 427.548 3.828 30 50 IHEA O=C(O)C[C@@H]1S/C(=N/N=C/c2cccc(OCc3cccc4ccccc34)c2)NC1=O 15857545 WWRXPDFZLGCEKD-AFEQLLIESA-N 433.489 3.815 30 50 IHEA O=C1[C@H](/N=C(/O)[C@@H](O)c2ccc(Cl)cc2F)CCCN1Cc1ccc(F)cc1F 328596280 AGTCKIQXCWJTOE-MSOLQXFVSA-N 426.822 3.938 30 50 IHEA Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 19883611 YSYHYGHBNIYFKD-HXUWFJFHSA-N 444.915 3.542 30 50 IHEA CCOc1ccccc1[C@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCN(C)C 19972584 UUTXOXFQPHISMX-QFIPXVFZSA-N 438.524 3.542 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)c(C)c1 19928836 AKLUBWVFXBFRQR-OAQYLSRUSA-N 426.488 3.673 30 50 IHEA COc1cccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3ccc(Cl)cc3)C2=O)c1 100511028 LBIDRCBMXSDQFK-UXHMZNKVSA-N 430.917 3.662 30 50 IHEA C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 1186379 CYVDYHGPZDMDRR-LDADJPATSA-N 448.276 3.703 30 50 IHEA Cn1cccc1CN1CC(=O)C(c2nc(-c3ccc(Br)cc3)cs2)=C1N 218541001 ZIMHCRQTKFNPLE-UHFFFAOYSA-N 429.343 3.623 30 50 IHEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)c1 9559980 UGPYHPJZXIOTCS-MAUKXSAKSA-N 437.492 3.725 30 50 IHEA CC(C)(O)C#Cc1ccc(CN2CCC(CCC(=O)NCc3cccnc3)CC2)s1 12307820 SJHVKIBBSLNUQK-UHFFFAOYSA-N 425.598 3.574 30 50 IHEA C[C@]1(CN2C(=O)[C@@H](CC(=O)NC3CC3)S/C2=N/c2ccc(F)c(Cl)c2)CCCO1 1875265281 LNSRJUSHZWQBGC-KQSFYRGGSA-N 439.940 3.648 30 50 IHEA CCN(CC)C(=O)c1sc(NC(=O)c2cc(OC)c(OC)cc2OC)c(C#N)c1C 1054161 PPSSZLOEFWWISA-UHFFFAOYSA-N 431.514 3.688 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1161289 ANLPILJLRSURTD-NRFANRHFSA-N 445.431 3.777 30 50 IHEA O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccc(F)cc3)cc2)cc1 17096418 YBVGUUCQFWNNDT-LPYMAVHISA-N 429.429 3.625 30 50 IHEA C=CCO[C@H]1[C@H](NC(=O)COC)c2ccccc2C12CCN(Cc1cccc(F)c1)CC2 12051571 VZICVSQLUMYCAL-RPBOFIJWSA-N 438.543 3.748 30 50 IHEA C=C(Cl)CSc1nnc(CNC(=O)Cc2ccccc2)n1-c1ccc(OC)cc1 299767406 GPQPLTKRUPQBRZ-UHFFFAOYSA-N 428.945 3.979 30 50 IHEA C=CCOc1c(Br)cc(/C=C2\SC(NC(C)=O)=NC2=O)cc1OCC 2815565 FPFNKSBSLPHFPM-ZROIWOOFSA-N 425.304 3.519 30 50 IHEA O=C(CSc1nc2ccc(/N=C\c3ccc([N+](=O)[O-])cc3)cc2s1)N1CCOCC1 100478840 DIUHEXJZGAWTBO-MTJSOVHGSA-N 442.522 3.906 30 50 IHEA CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc1 4786948 LNPSSBMPBPXQBP-ONTRVFCTSA-N 441.524 3.650 30 50 IHEA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257350421 XIFOPRUQTNRWFJ-SJQODHMPSA-N 430.541 3.808 30 50 IHEA COc1ccccc1N/C(=N\S(=O)(=O)Cc1ccccc1)Nc1nc(C)cc(C)n1 18285455 FWNCFXBUHRCQLO-UHFFFAOYSA-N 425.514 3.512 30 50 IHEA C=CCN(CC(=O)O)C(=O)c1nc(-c2cccs2)n(-c2cccc(C(F)(F)F)c2)n1 762021223 MEZOEQSFBCNHQN-UHFFFAOYSA-N 436.415 3.727 30 50 IHEA C[C@@H](CN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@H]3C[C@@H]21)[C@H](O)c1ccccc1 1772491677 UIRJEEIPORNOGR-TXVMWEOJSA-N 427.585 3.815 30 50 IHEA C[C@H]1C[C@H](N=C2NS(=O)(=O)c3ccccc32)CCN1Cc1ccc(Br)cc1 1875381059 IUMNMWPYNOWRGP-WMLDXEAASA-N 448.386 3.541 30 50 IHEA CC(C)(O)C#Cc1cccc(C(=O)N2CC[C@@]3(CCCN(CCc4ccccc4)C3)C2)c1 12712338 VLDZRHUYYOWQLB-MUUNZHRXSA-N 430.592 3.980 30 50 IHEA COc1ccc(NC(=O)CSc2nc(N)c(C#N)c(-c3ccc(F)cc3)c2C#N)cc1 19805313 DXCMVFFKKFKTNF-UHFFFAOYSA-N 433.468 3.953 30 50 IHEA C#CCOc1ccc(/C=C2\SC(=S)N([C@@H](C(=O)O)c3ccccc3)C2=O)cc1OC 2024294 GYPCPQJNOQQEHW-CWDSQJGSSA-N 439.514 3.734 30 50 IHEA CCOC(=O)[C@@]1(C/C=C/c2ccccc2)CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 11879832 RNUDTNLCMBPTIT-ZQDAFOGCSA-N 425.525 3.914 30 50 IHEA COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Cn2cnc3ccccc32)c(C)s1 12372424 OEXVNXHQVIXVAH-NRFANRHFSA-N 449.532 3.919 30 50 IHEA NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc2c(c1)OCCO2 13549022 XIWMDSULKWYOEI-UHFFFAOYSA-N 425.897 3.951 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 20134963 ZKUPCXVXRAMJDZ-FQEVSTJZSA-N 441.459 3.654 30 50 IHEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1CCCCCc1nnc2ccccn12 218455843 XWPPSAUSMRSTBF-UHFFFAOYSA-N 444.564 3.778 30 50 IHEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 244816759 SNWXRRXECORCIY-GFODJXLSSA-N 437.839 3.895 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(F)cc2)cc1 6444687 ZLVIIKJFEVNFHE-KRWDZBQOSA-N 425.441 3.777 30 50 IHEA COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)cc1OC 15951930 NFGURHNVNRTTJJ-KRWDZBQOSA-N 432.270 3.674 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](c3ccco3)C2)[C@H]1c1ccccc1 16393936 ZALRXOAEEJKRDT-BULFRSBZSA-N 449.503 3.994 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc(OC)c2OC)cc1 20606434 PKQXUQPKSPXORB-NRFANRHFSA-N 446.459 3.890 30 50 IHEA N#Cc1ccc(CN2CC[C@@H](NC(=O)NCCCc3cccc(C(F)(F)F)c3)C2=O)cc1 486497633 UFDUHUUJFXRGIE-HXUWFJFHSA-N 444.457 3.610 30 50 IHEA Cc1ncn(Cc2cccc(NC(=O)N3CCN(c4cccc(F)c4C#N)CC3)c2)c1C 2325742832 URYQREMWOHHDIA-UHFFFAOYSA-N 432.503 3.913 30 50 IHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 6143924 QIVWIEYVPOWUPR-QGZVFWFLSA-N 436.449 3.846 30 50 IHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccc(F)c1)c1ccc2c(c1)OCO2 15934944 RIABCOGFXOTQEE-NRFANRHFSA-N 432.407 3.728 30 50 IHEA COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 169620842 QYYFJCSVYHKMBF-ILWGZMRPSA-N 444.487 3.992 30 50 IHEA C=C(C)Cn1c(-c2cnn(-c3ccccc3)c2)nnc1N1CCC(OCCCOC)CC1 252485782 HEBKPSAMQSGSNI-UHFFFAOYSA-N 436.560 3.729 30 50 IHEA Cn1c(=O)n(C)c2cc([C@H]3CC(=O)Oc4ccc5c(c43)O/C(=C\c3ccco3)C5=O)ccc21 253397068 BJGUYJGTUJQOET-IWEBCOIVSA-N 442.427 3.527 30 50 IHEA biogenic CC(C)(O)C#Cc1ccc(C(=O)N(Cc2ccncc2)Cc2ccc3c(c2)OCO3)cc1 952981098 UFVSOFHDVNFKBM-UHFFFAOYSA-N 428.488 3.775 30 50 IHEA O=C1c2ccccc2C(=O)N1CC#CCN1CCN(C(c2ccccc2)c2ccccc2)CC1 19286873 ZKPJKSHEVMZRLW-UHFFFAOYSA-N 449.554 3.693 30 50 IHEA CCCCOc1ccc(C(=O)/C(Br)=C/C(=O)N[C@@H](CC)C(=O)OCC)cc1 19892534 KTOVFIDNFHGQCW-NOCRFKNCSA-N 440.334 3.785 30 50 IHEA O=[N+]([O-])c1ccc2ncnc(NCCC/N=C(/O)[C@@H]3C[C@H]3c3ccc(F)cc3F)c2c1 328591401 DPWDKIZMHMLQMN-JKSUJKDBSA-N 427.411 4.378 30 50 IHEA C[C@@H]1C[C@H](N(C)c2ncnn3c(Br)ccc23)CCN1Cc1cccc(C#N)c1 1875381112 KNWGJYRPGJWBGS-CRAIPNDOSA-N 439.361 3.853 30 50 IHEA COc1ccc(NC(=O)[C@@H]2CC(=O)N(/N=C(\C)c3ccc(Cl)cc3)C(=N)S2)cc1 3983503 IOWNVSWWAKUILW-LNEWEGDLSA-N 430.917 3.980 30 50 IHEA CC(C)(C)OC(=O)N1CCC[C@@H]1COc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1C#N 170008749 VLEJJJCGICQRJF-MRXNPFEDSA-N 446.328 3.775 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 9380231 RNKBLXUEHMLNRR-ZVQQDINOSA-N 449.507 3.915 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 100191099 RNKBLXUEHMLNRR-YAOQVBECSA-N 449.507 3.915 30 50 IHEA CCOC(=O)c1ccc(N=C2C(=O)N(CN(C)C)c3ccc(Br)cc32)cc1 252679959 UCJJIJHZYOUEBH-UHFFFAOYSA-N 430.302 3.612 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc(O)cc1 12438456 MLCNVOJRTLKANY-QFIPXVFZSA-N 438.524 3.629 30 50 IHEA O=C(c1cccnc1)N1N=C(c2ccccc2)C[C@@]1(O)C(F)(F)C(F)(F)C(F)(F)F 15686574 RZZISGSORAAQFU-OAHLLOKOSA-N 435.299 3.853 30 50 IHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1coc2ccc(C)cc2c1=O 19831191 MPSUHUXDFJLAPF-QFIPXVFZSA-N 437.492 3.649 30 50 IHEA O=C1c2cccc3c(Br)ccc(c23)C(=O)N1OS(=O)(=O)c1ccccc1 2874867 NNIDQZHQISKQIM-UHFFFAOYSA-N 432.251 3.519 30 50 IHEA CCCCCCCCC(=O)N[C@H](NC(=S)N1CCOCC1)C(Cl)(Cl)Cl 8828584 MSFAMSHQKFJAOQ-CQSZACIVSA-N 432.845 3.756 30 50 IHEA COc1cc(/C=N/n2c(S)nnc2-c2ccccc2Cl)cc(OC)c1OC(C)=O 9358389 AYVRFZHJJFJDNB-UFFVCSGVSA-N 432.889 3.712 30 50 IHEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@](CO)(Cc3cccc(Cl)c3)C2)cc1 12433049 ZUWPYBOUHIZIEC-RUZDIDTESA-N 425.956 3.920 30 50 IHEA CN1CCN(C(=O)CSc2nc(-c3cccs3)cc(C(F)(F)F)c2C#N)CC1 19597239 CMCYABQSNIAKEX-UHFFFAOYSA-N 426.489 3.567 30 50 IHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)cc1 19209008 BJCGBGZBKSPAEL-HSZRJFAPSA-N 434.536 3.604 30 50 IHEA Cc1cc(=O)n2[nH]c(N=C(O)[C@H](/N=C(/O)C34CC5CC(CC(C5)C3)C4)C(C)C)nc2n1 328595033 IXFPYNNQJFAOMW-DCJJRUGTSA-N 426.521 3.512 30 50 IHEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3cccs3)CC2)C1=O 11815632 BUJHIMVXRDPSAG-RUZDIDTESA-N 435.593 3.907 30 50 IHEA CCCOc1ccc(N2C(=O)C[C@H](S/C(N)=N/N=C(\C)c3cccs3)C2=O)cc1 15974416 NCZUJHJGYMBGJG-KOWBDXASSA-N 430.555 3.641 30 50 IHEA N#CCCCS(=O)(=O)N1CCN(c2cccc(OCc3ccccc3Cl)c2)CC1 241383234 MTPBVBBPYCKZMG-UHFFFAOYSA-N 433.961 3.675 30 50 IHEA N#Cc1cc(N2CCC[C@@H](c3ccn[nH]3)C2)cc(N2CCC[C@@H](c3ccn[nH]3)C2)c1[N+](=O)[O-] 301976706 DWHRILXGMXNCJU-IAGOWNOFSA-N 446.515 3.681 30 50 IHEA Cc1cccc(CN2CCN(Cc3ccccc3C#Cc3ccccc3)C[C@H]2CCO)n1 104557887 NUEFLBKDAINVCW-MUUNZHRXSA-N 425.576 3.859 30 50 IHEA C=CC[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CN(C(=O)CC(C)(C)CC=C)C[C@H]1C1CC1 1776004935 SFJOSVAZDSYDLC-XUVXKRRUSA-N 447.620 3.801 30 50 IHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 1203846 VSLUNCLOYSJTRX-DYESRHJHSA-N 440.496 3.921 30 50 IHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Br)c1 2055439 MWOKEEJNBBKDDF-IBGZPJMESA-N 434.330 3.997 30 50 IHEA C#CCOc1ccc([C@H]2NC(=S)NC(c3ccccc3)=C2C(=O)OCC)cc1OCC 16382498 ADPQTBAAQHWQSN-JOCHJYFZSA-N 436.533 3.591 30 50 IHEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccccc1 20101407 XIFZHTPMZDKPPS-HXUWFJFHSA-N 438.436 3.818 30 50 IHEA COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)cc1OC 780342 VULYLHMDYLBPIG-GOSISDBHSA-N 432.270 3.955 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 1204507 KIHHDVCNOLZXOE-BXKMTCNYSA-N 449.503 3.944 30 50 IHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 1213239 XKHALFCTYDREBZ-XOBRGWDASA-N 446.887 3.938 30 50 IHEA C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)c1ccc(OC)cc1 2874654 HTVOEHKOHGVRTJ-UHFFFAOYSA-N 436.537 3.937 30 50 IHEA CC(=O)O[C@@H]1[C@H](c2ccc(=O)oc2)[C@@]2(C)CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@]34C)[C@]23O[C@H]13 4215351 SCULJPGYOQQXTK-OLRINKBESA-N 442.552 3.800 30 50 IHEA endogenous,in-vitro CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1 169702914 XQXIIYDDWCIRTG-STJTYLQHSA-N 429.488 3.780 30 50 IHEA COc1ccccc1/C=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1 15767560 YPUYZXJUJFVHLU-ZTBJCTOSSA-N 430.917 3.607 30 50 IHEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccco2)cc1 15961977 LKHLGOWMYMBTMJ-OAQYLSRUSA-N 433.464 3.710 30 50 IHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 19644045 CCYIHSKRKWVUFP-ASSNKEHSSA-N 445.899 3.759 30 50 IHEA biogenic CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1OC 19771402 HJUWBOSFWNIAKW-JOCHJYFZSA-N 438.524 3.624 30 50 IHEA COC(=O)C[C@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1ccc(OC)c(O)c1)C2=O 253404940 IATHYUGTEBKFRS-BYINCCNUSA-N 447.443 3.813 30 50 IHEA biogenic C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC[C@H](c3ccccc3)C2)c1=O 12123094 HGEQUQGQGAFJSV-FQEVSTJZSA-N 433.552 3.899 30 50 IHEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccc([N+](=O)[O-])c1)c1cccs1 95395308 ZZASQPHQPMLBOX-SFHVURJKSA-N 438.465 3.521 30 50 IHEA COc1ccc(C(=O)Oc2ccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1 2520107 SFERCQVGDRNVDT-OEAKJJBVSA-N 444.896 3.880 30 50 IHEA CCN/C(=N\c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2cccc(Cl)c2)C1=O 8430164 TVKZVEKQFUXAHP-KRWDZBQOSA-N 431.901 3.731 30 50 IHEA CCOC(=O)c1cccc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)c1 245226891 QTJFLUOEJMVMBX-KLVHLEODSA-N 430.460 3.510 30 50 IHEA CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@]12C 1772492046 JZPSRZBVUXAFOV-NEUFLQLGSA-N 426.509 3.504 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc(C)cc2)cc1 95532307 PPQUYEOKURODEI-JOCHJYFZSA-N 431.492 3.869 30 50 IHEA CCCCCCCC(=O)N[C@@H](Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl 2923647 XXSUFTPTOGSXPB-OAHLLOKOSA-N 444.812 3.919 30 50 IHEA CCOC(=O)CCc1c(C)nc(SCCCn2c(=O)[nH]c3ccccc32)c(C#N)c1C 6492289 XKXCNUASGNCQLT-UHFFFAOYSA-N 438.553 3.891 30 50 IHEA Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccc(Cl)cc1Cl)C1=C(N2)c2ccccc2C1=O 18284009 VXUWWDVOLYNZPL-AWEZNQCLSA-N 426.259 3.545 30 50 IHEA biogenic COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1 19885268 XQCGHZBUMMQIBK-HXUWFJFHSA-N 428.916 3.879 30 50 IHEA CCN(CC)CC/N=C(\S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1 20153554 UXDGHRWOHOPKIL-UHFFFAOYSA-N 428.650 3.725 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccs2)cc1Cl 20233985 SCCXDBWYHDCKKD-SFHVURJKSA-N 434.945 3.940 30 50 IHEA CCOC(=O)c1ccc(NC(=O)C[C@H]2S/C(=N/c3ccc(OCC)cc3)NC2=O)cc1 9357384 GQBWRSPSFBLWFL-GOSISDBHSA-N 441.509 3.510 30 50 IHEA C=CCN1C(=O)[C@H](Cc2ccc(F)cc2)S/C1=N/N=C/c1ccc(OC)c(OC)c1 11565528 PFRNAUQNEDRVEI-HHKSSKBBSA-N 427.501 3.906 30 50 IHEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@H](C)c2ccc(Cl)cc2)c1=O 14887427 VRQGBNRDAQJXFT-QGZVFWFLSA-N 449.938 3.957 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2)cc1F 95875803 GNDQVKLYEPNWCU-NRFANRHFSA-N 435.455 3.699 30 50 IHEA CC[C@H]1CN([C@@H](CC)C(O)=Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CCO1 328590013 VPIQEBVMGWMQTF-PMACEKPBSA-N 437.606 3.647 30 50 IHEA CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)[C@@]2(NC(=O)c1cccnc1)C(F)(F)F 2411673 FXCAXUOWBDLEOY-JOCHJYFZSA-N 443.425 3.803 30 50 IHEA O=C(C1=C(O)C(=O)N(CCc2ccccc2)[C@H]1c1ccncc1)c1ccc2c(c1)OCCO2 9471240 RBBIOHIFCMYGHN-QHCPKHFHSA-N 442.471 3.674 30 50 IHEA CC1(C)Cc2c(C#N)c(SCCOc3ccccc3)nc(N3CCOCC3)c2CO1 12384528 VEHUXZJCQVAXBE-UHFFFAOYSA-N 425.554 3.812 30 50 IHEA C#CCOc1c(I)cc([C@@H]2NC(=O)c3ccccc3O2)cc1OCC 12411409 CPVVXWKTZASOIS-LJQANCHMSA-N 449.244 3.523 30 50 IHEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 19792832 DMLBINWMTHIKHN-SFHVURJKSA-N 444.827 3.691 30 50 IHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1coc2ccccc2c1=O 2755429 JMDIWJPQZHBTPW-OAQYLSRUSA-N 437.492 3.587 30 50 IHEA biogenic CO[C@@](F)(C(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2)C(F)(F)F 19848057 WCXYFAKFFJBRHG-SFHVURJKSA-N 427.423 3.991 30 50 IHEA C#CCCC1(CCC(=O)NCCC2(O)CN(C(c3ccccc3)c3ccccc3)C2)N=N1 2325894645 FNXWBRVFHLYLPZ-UHFFFAOYSA-N 430.552 3.685 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 1204509 KIHHDVCNOLZXOE-XDHUDOTRSA-N 449.503 3.944 30 50 IHEA CCCCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C 4213520 FZCHYNWYXKICIO-FZNHGJLXSA-N 446.584 3.523 30 50 IHEA biogenic,in-man C=CCN1C(=O)[C@@H](Cc2ccc(F)cc2)S/C1=N/N=C/c1ccc(OC)c(OC)c1 11565529 PFRNAUQNEDRVEI-AXMNZLFYSA-N 427.501 3.906 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccc(F)c1 239412573 SWNBIJGPZMNYEY-JBZDTAIVSA-N 441.499 3.925 30 50 IHEA CCOc1cc(C#N)cc(Br)c1OCC(=O)N1CC[C@H]2[C@H](C(F)(F)F)[C@@H]21 252673691 RKMMQAABWDTORM-NZVBXONLSA-N 433.224 3.507 30 50 IHEA COC(=O)[C@@H](NCC(O)=Nc1sc2c(c1C#N)CCCCC2)c1ccc2c(c1)CCO2 328593488 BBVPYFSWGCPTON-NRFANRHFSA-N 439.537 3.915 30 50 IHEA O=C(Nc1ccccc1O)C(=O)/C(C(=O)c1ccccc1)=C1/Nc2ccccc2N=C1O 2333444 RSANZJCCELQXGP-FMQUCBEESA-N 427.416 3.751 30 50 IHEA O=C(O)C(F)(F)[C@@](F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F 100912167 YKISYTRSASJJPQ-GSVOUGTGSA-N 425.072 3.638 30 50 IHEA COC(=O)[C@H]1C(=O)/C(=C(\C)NNc2nc3ccccc3c3ccccc23)C(=O)CC1(C)C 100319132 OPCJWNHKJFKZHZ-JCZXDDDQSA-N 431.492 3.936 30 50 IHEA N/C(C/C(N)=N/OC(=O)Nc1ccc(Cl)cc1)=N\OC(=O)Nc1ccc(Cl)cc1 6998063 HRIYWCNPAXKEPQ-UHFFFAOYSA-N 439.259 3.725 30 50 IHEA C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc([N+](=O)[O-])cc1 9260512 VBXOGTLOYUUQQB-UHFFFAOYSA-N 439.497 3.703 30 50 IHEA CCN1[C@@H](c2ccc(Cl)cc2)[C@@H](CNCc2ccc(C#CCCO)cc2)C[C@@]1(C)CO 55091206 VEOCVZFBWDDNDO-AFESJLNVSA-N 441.015 3.998 30 50 IHEA O=C(O)C(F)(F)[C@](F)(N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F)C(F)(F)F 100912165 YKISYTRSASJJPQ-VKHMYHEASA-N 425.072 3.638 30 50 IHEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 9065998 OHQJNODHXJIYHC-HXUWFJFHSA-N 438.436 3.818 30 50 IHEA C=CCOc1cccc(C(=O)N2CCC[C@@H](N3CCN(c4ccccc4OC)CC3)C2)c1 55091169 ZTBKRIYKJCCPBZ-JOCHJYFZSA-N 435.568 3.687 30 50 IHEA CC(C)(C)OC(=O)N1CCN(Cc2ccc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)CC1 169951887 DPEULEUJRMKLEI-UHFFFAOYSA-N 436.789 3.692 30 50 IHEA COc1ccc(-c2c(C#N)c(SCC(N)=O)nc(C)c2C(=O)Nc2ccccc2)cc1 856103 ZBFHDLPLOGWCHL-UHFFFAOYSA-N 432.505 3.767 30 50 IHEA O=S(=O)(OCC(COS(=O)(=O)c1ccccc1)c1ccccc1)c1ccccc1 3137053 JLPXUDPQKSKJEP-UHFFFAOYSA-N 432.519 3.581 30 50 IHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1 9680305 JEDNMHWFYJYRNP-MWTRTKDXSA-N 449.503 3.792 30 50 IHEA biogenic COc1ccc(CCN(C)[C@@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1OC 19745448 HXPJQJGROQUKIT-RUZDIDTESA-N 436.596 3.577 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@H]1c1cccs1 19857881 ZKURANFXYXMRLU-LLSQANQASA-N 443.546 3.743 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccs1 20029004 VQCAPNGENLQDQI-MOFZMDFASA-N 449.594 3.657 30 50 IHEA CC(C)(O)C#Cc1ccc(CN2CCC[C@H](CNC(=O)c3cc4ccccc4[nH]3)C2)s1 12430324 IERODDQSPCVRDK-GOSISDBHSA-N 435.593 3.994 30 50 IHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9339528 QIRNGAHRJFVIBI-QGZVFWFLSA-N 436.449 3.846 30 50 IHEA Cc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccc(Br)cc3)NC2=O)cc1 16115177 OFTRJNJFYIOISE-BTZNOAQDSA-N 445.342 3.708 30 50 IHEA Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 19883609 YSYHYGHBNIYFKD-FQEVSTJZSA-N 444.915 3.542 30 50 IHEA COc1cccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCN(C)C)c1 19925817 FPTRPZKTUZKPCF-FQEVSTJZSA-N 428.916 3.879 30 50 IHEA C=CCn1c(SCCn2cc(C(=O)OC)nn2)nnc1-c1ccc(C(C)(C)C)cc1 170601454 FVLSRISWAIJJPR-UHFFFAOYSA-N 426.546 3.599 30 50 IHEA C[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)/C2=C(/O)N[C@@H]1CCS(=O)(=O)C1 334158055 LUFDBFJULSUKBP-GQGKGPLZSA-N 438.596 3.654 30 50 IHEA C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC 2945246 LMUUNGKCZQAQGH-SFQUDFHCSA-N 426.856 3.970 30 50 IHEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc(O)cc1 6460119 VGYROVTZJVRTNA-HXUWFJFHSA-N 427.428 3.755 30 50 IHEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)ccc1OCC(C)C 8901249 JFMVFDLMKNRJIG-QFIPXVFZSA-N 437.540 3.565 30 50 IHEA biogenic CCn1ncc(/C=C(/C(=O)/C=C/c2cnn(CC)c2C)n2nc(C)c([N+](=O)[O-])c2C)c1C 20606154 GJJVXZXFASTIBQ-XXJPQEPQSA-N 437.504 3.738 30 50 IHEA C=CCc1ccc(OCC(=O)N2CC[C@H]3[C@H](CCN3C(=O)OC(C)(C)C)C2)c(OC)c1 241316677 LTZJIRNGIBQJIY-MOPGFXCFSA-N 430.545 3.660 30 50 IHEA CCOC(=O)c1ccc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)cc1 244874949 XJZVAJBZILSCMI-KLVHLEODSA-N 430.460 3.510 30 50 IHEA N#Cc1cccc(-c2cc(C(=O)NCc3noc(COc4ccc(Cl)cc4)n3)on2)c1 1875353272 NSLRXEMKFMQEQD-UHFFFAOYSA-N 435.827 3.759 30 50 IHEA C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O 2388442 MWAWCNKKCXSIHL-WJDWOHSUSA-N 438.534 3.595 30 50 IHEA CCOc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O 674230 IKWRILOFAAQNAW-IBGZPJMESA-N 430.457 3.619 30 50 IHEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)c1 8951537 KEQRTMLOXBPOHL-OAQYLSRUSA-N 440.565 3.666 30 50 IHEA C=CCC(O)(CC=C)CNCc1ccc(OC[C@H](O)CN(C)C2CCCCC2)c(OC)c1 12387061 OXNAQDOJOZDSST-HSZRJFAPSA-N 446.632 3.672 30 50 IHEA COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 19760607 UGNSBCMBXJAMMP-OPAMFIHVSA-N 441.524 3.727 30 50 IHEA 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([N+](=O)[O-])c2)o1 239203525 SNWXRRXECORCIY-IOKXVFATSA-N 437.839 3.895 30 50 IHEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2ccc(OC)cc2)cc1 8440608 QOZUOIKSJSOXNV-QFIPXVFZSA-N 437.492 3.875 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)c(C)c1 19928838 AKLUBWVFXBFRQR-NRFANRHFSA-N 426.488 3.673 30 50 IHEA C=CCn1c(COc2ccc(C)cc2)nnc1SCc1cc(=O)n2ccsc2n1 17094520 AGDIACBKLPQKFQ-UHFFFAOYSA-N 425.539 3.713 30 50 IHEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1ccc(Cl)cc1 19884020 YADLTVVHRNRCAC-LJQANCHMSA-N 446.956 3.702 30 50 IHEA CNc1nnc(Cc2csc(NC(=O)CC3=C(c4ccccc4)CCC3=O)n2)s1 1529120840 ONWFMGMKGSXNKU-UHFFFAOYSA-N 425.539 3.772 30 50 IHEA CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CCN(Cc3cccnc3)CC2)C1=O 12157075 WDRCUYRHGFEGEU-MHZLTWQESA-N 444.579 3.630 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@@H]12)Oc1cccc(Cl)c1Cl 19857065 RYOUXWVIBJZOIC-JSGCOSHPSA-N 437.345 3.812 30 50 IHEA CCOC(=O)c1sc(NC(=O)CSc2nc(C)c3c(n2)CCCC3)c(C#N)c1C 2857764 VRJNOJPHQSKVAV-UHFFFAOYSA-N 430.555 3.813 30 50 IHEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] 8926484 PJWJMTTXEPNUIB-HXUWFJFHSA-N 438.436 3.818 30 50 IHEA CCOC(=O)c1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(OCC)cc3)NC2=O)cc1 9357382 GQBWRSPSFBLWFL-SFHVURJKSA-N 441.509 3.510 30 50 IHEA C=CCC1(CC=C)CCCCN1Cc1cccc(OC[C@@H](O)CN2CCC(O)CC2)c1 12583106 RAQUUJDTKZMIQY-DEOSSOPVSA-N 428.617 3.760 30 50 IHEA CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@]12C 1772492049 JZPSRZBVUXAFOV-XUWGQJSLSA-N 426.509 3.504 30 50 IHEA COC(=O)c1ccc(COc2ccccc2/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1 1187621 UGRIMCNUPOCOQM-BUVRLJJBSA-N 438.505 3.673 30 50 IHEA COc1ccccc1N/C(=N/S(=O)(=O)c1ccc(F)cc1)Nc1nc(C)cc(C)n1 13784773 SBBHVLQPVQUEHV-UHFFFAOYSA-N 429.477 3.510 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(F)cc1 20029078 ZBENHSAYFWWXHA-LPLGYCIKSA-N 441.499 3.925 30 50 IHEA C#CCN1C(=O)[C@@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2cc(Br)ccc21 1112066 KUROUHHVQHXYLJ-HSZRJFAPSA-N 449.304 3.680 30 50 IHEA N=C1O[C@@H](c2ccco2)C(=N\Nc2ccc(C(=O)O)cc2)/C1=N/Nc1ccc(C(=O)O)cc1 25585412 SQWRMBBDXNYSNS-OYIHSGEPSA-N 447.407 3.661 30 50 IHEA C=CCn1c(CN(C)Cc2cc(OC)c(OC)c(OC)c2)nnc1SCC(=C)Cl 55099764 ZLOWHGREFLWBBK-UHFFFAOYSA-N 438.981 3.967 30 50 IHEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(OC)c1OC 9559894 HPTXIZFVIGWJBU-WMLDXEAASA-N 425.456 3.856 30 50 IHEA C=C(Cl)COc1cc(CN(C(=O)c2ccccn2)[C@H]2CCCCNC2=O)ccc1OC 12453733 VUOYRHNXPFBOHU-IBGZPJMESA-N 443.931 3.533 30 50 IHEA O=C1C[C@H](c2cc3ccccc3[nH]c2=O)c2c(ccc3c2O/C(=C/c2cccnc2)C3=O)O1 218105476 SGUWTZJDZZNNBV-LYUVJKPTSA-N 436.423 3.980 30 50 IHEA biogenic CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 707710 JOZQMIYURFCWEQ-OPAMFIHVSA-N 439.508 3.742 30 50 IHEA biogenic CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccccc2F)cc1 1133121 ZRYSVVJPRRJINR-UTKZUKDTSA-N 425.456 3.982 30 50 IHEA O=C1CCCC2=C1[C@@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2Cc1ccccc1 2863530 YFKIDVREJVMMSK-QFIPXVFZSA-N 446.400 3.906 30 50 IHEA C[C@@H]1C[C@H]1c1ccc(CN(CC(=O)N2CCN([C@H](C#N)c3cccs3)CC2)C2CC2)o1 252477473 OMMZUHYGOOXRQN-DUXKGJEZSA-N 438.597 3.838 30 50 IHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 6143925 QIVWIEYVPOWUPR-KRWDZBQOSA-N 436.449 3.846 30 50 IHEA CC(=O)C1=C(c2ccccc2)NC(=S)N[C@@H]1c1cc(Br)ccc1OCC#N 12379302 QDUPDYXTDWAQKU-LJQANCHMSA-N 442.338 3.871 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(OC)c1 169693539 YDPREGGQZUTJRB-JHUWSKFTSA-N 441.524 3.650 30 50 IHEA C#CCN1C(=O)[C@](O)(CC(=O)c2cc(C)c(C)cc2C)c2cc(Br)ccc21 1066272 NUIDVJYNPVKWNJ-QFIPXVFZSA-N 426.310 3.815 30 50 IHEA CCOC(=O)[C@@H](C(=O)c1ccccc1)C1=CC(=O)C(=O)c2ccc(Br)cc21 16310345 VVRVQUVJWSDDJR-GOSISDBHSA-N 427.250 3.660 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(OC)c2)cc1 978062 RXAPHUQBSQWGHD-JOCHJYFZSA-N 447.491 3.569 30 50 IHEA CC1=C(C(=O)OC(C)C)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 19227898 HENVBAUQOMXNRX-FQEVSTJZSA-N 442.468 3.879 30 50 IHEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 5354864 TUAFOKNIBHRXIE-INIZCTEOSA-N 440.412 3.677 30 50 IHEA COCCOc1ccc(Br)cc1C(=O)/N=C(\N)NC1CCCCCCC1 43190967 AKFVEPGVJWBFBG-UHFFFAOYSA-N 426.355 3.632 30 50 IHEA COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2nccs2)cc1 9110640 QFXQYWNAVVVEIE-KRWDZBQOSA-N 437.433 3.843 30 50 IHEA Cc1ccc(C(=O)N=C2SC3=C(CCCC3)/C2=C(\O)N[C@@H]2CCS(=O)(=O)C2)cc1 334158324 GXVJTQNNSSLNEB-KRWSSQTFSA-N 432.567 3.655 30 50 IHEA CC(C)Cc1ccc(S(=O)(=O)N/N=C/c2cc3c(cc2Br)OCO3)cc1 17103113 QUENCLCADPOSOL-KEBDBYFISA-N 439.331 3.689 30 50 IHEA C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C)c1 1113445 SXBYRMDUZOTVMC-UHFFFAOYSA-N 439.516 3.572 30 50 IHEA C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](C)NC(=O)c1cccs1 2860416 JTUYSFQFRHQHMU-GFCCVEGCSA-N 448.599 3.512 30 50 IHEA COc1ccc([C@@](C#N)(CCCN2CCN(C(=O)c3ccco3)CC2)C(C)C)cc1OC 627644 JYGFEJYVHWDDMD-RUZDIDTESA-N 439.556 3.952 30 50 IHEA COc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(OC)c1OC 9559892 HPTXIZFVIGWJBU-RHSMWYFYSA-N 425.456 3.856 30 50 IHEA C=CCN1C(=O)/C(=C/c2ccc(OS(=O)(=O)c3ccc(OC)cc3)cc2)SC1=S 15277440 RZPXRELHDHYXLA-AQTBWJFISA-N 447.559 3.850 30 50 IHEA CC1([C@@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC6(C/C(=N\O)[C@]5(C)[C@@H]4[C@H](O)C[C@]32C)OCCO6)OCCO1 253531217 NAEYIXYMDLDGKL-KJEZLEABSA-N 449.588 3.562 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(F)cc1 245313031 ZBENHSAYFWWXHA-JBZDTAIVSA-N 441.499 3.925 30 50 IHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(COc2ccc(OC)cc2)o1 2797401 CFQGDMPITUOIJW-NRFANRHFSA-N 439.464 3.722 30 50 IHEA CCCCCCCn1c(N/N=C(/C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C 100171761 YORPGQGOTVYZIN-QFEZKATASA-N 430.940 3.883 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccc(O)c2)cc1F 9472339 XLNZJZODMFHODU-NRFANRHFSA-N 434.423 3.713 30 50 IHEA COc1cc([C@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccccn2)ccc1O 1170659 IZUOSGVKGSSFNV-XDQZKXAQSA-N 428.444 3.978 30 50 IHEA COC(=O)[C@](O)(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F 2775711 FNQUQVAQINANAR-LLVKDONJSA-N 427.219 3.519 30 50 IHEA COc1cccc(-c2nc(SCC(=O)Nc3ccc(C(C)=O)cc3)nc(O)c2C#N)c1 2782840 PWZKDBYJLZTANB-UHFFFAOYSA-N 434.477 3.663 30 50 IHEA C=CCN(CC=C)C(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)C1 14991145 WVDVBCBGSTVAGA-GOSISDBHSA-N 449.576 3.961 30 50 IHEA C/N=C1\S/C(=C\c2cn(CCOc3ccc4c(c3)OCO4)c3ccccc23)C(=O)N1C 225385870 ZXHCEPZRWRCXGP-KMLVWNOKSA-N 435.505 3.981 30 50 IHEA CN1CCC(N(c2ccccc2)S(=O)(=O)c2ccc(C#N)c(Br)c2)CC1 225713690 CHCZAOQSBJEEMR-UHFFFAOYSA-N 434.359 3.610 30 50 IHEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1cccc(OC(F)(F)F)c1)C2 14732730 SNLMFTUNQFJUIL-QGZVFWFLSA-N 448.489 3.851 30 50 IHEA CC(C)(C)OC(=O)N1CCC(Oc2ccc(B3OC(C)(C)C(C)(C)O3)cc2C#N)CC1 203663228 KEGVFIMDXBKGNA-UHFFFAOYSA-N 428.338 3.636 30 50 IHEA CC1(C)C(=O)C=C[C@]2(C)C1=C(O)C(=O)[C@@]1(C)[C@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccoc3)C[C@@H]3O[C@]312 1772820070 GXFXHNQBTKQCGX-XTJMHCNOSA-N 438.520 3.864 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(I)o1 797792 PIDSAFNGJOFYLX-HNNXBMFYSA-N 447.228 3.626 30 50 IHEA C=CCSc1nnc2c(n1)O[C@H](c1cc(OC)c(O)c([N+](=O)[O-])c1)Nc1ccccc1-2 19843138 GZFAXSGIDSCBKH-GOSISDBHSA-N 439.453 3.942 30 50 IHEA O=C(O)C[C@@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCCO3)C2=O 253402188 GCYGIKPBJWPCAY-QREGZJMFSA-N 445.427 3.781 30 50 IHEA biogenic C[C@@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@@]23[C@H]2O[C@]2(C)CC[C@H]13 253487718 ONGHYEJNIVIJGS-OBZIDOCRSA-N 445.003 3.987 30 50 IHEA C/C(=N\O)[C@@]1([n+]2ccccc2)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]21C 253501866 GVQQNLKRJFAPTL-SVPFNEHOSA-O 425.593 3.814 30 50 IHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9339527 QIRNGAHRJFVIBI-KRWDZBQOSA-N 436.449 3.846 30 50 IHEA COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 9559925 HFELAMOWANQNQS-QAPCUYQASA-N 437.492 3.725 30 50 IHEA CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@]12C 253501586 JZPSRZBVUXAFOV-NGZDETNVSA-N 426.509 3.504 30 50 IHEA COC(=O)c1cc(Br)cc(C(O)=Nc2ccc3[nH]nc(C(=O)OC)c3c2)c1 328593960 DPFRWMMAFTVMEE-UHFFFAOYSA-N 432.230 3.535 30 50 IHEA C=CCN(CC=C)C(=O)c1c(CC2CCCC2)n(CCCN2CCCC2=O)c(C)cc1=O 12160001 BPGVYPDWFFLGGY-UHFFFAOYSA-N 439.600 3.716 30 50 IHEA Cc1ccc(S(=O)(=O)[C@H](C#N)c2nc3ccccc3nc2N2C[C@H](C)O[C@@H](C)C2)cc1 226968697 SSQPPXHJFXBZCY-XGHQBKJUSA-N 436.537 3.590 30 50 IHEA COc1cccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)c(O)c(OC)c2)c1 1478955 GCAYIWOZPGVZHH-DJKKODMXSA-N 435.303 3.975 30 50 IHEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 19582773 WNRNPVGDUOWQFN-SFHVURJKSA-N 429.314 3.589 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(F)c1 19633807 SWNBIJGPZMNYEY-XFPJRNFQSA-N 441.499 3.925 30 50 IHEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@@H](c2cccnc2)C2=C(CCCC2=O)N1 25762557 AYSMOKZGAQVJIW-LJQANCHMSA-N 439.313 3.846 30 50 IHEA C[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)/C2=C(\O)N[C@H]1CCS(=O)(=O)C1 334158056 LUFDBFJULSUKBP-LEXIPYQWSA-N 438.596 3.654 30 50 IHEA CC(C)(C)OC(=O)NCC1(C(=O)N2CCCN(c3ccccc3C#N)CC2)CCCC1 241231243 KTGUZACBPMDDAI-UHFFFAOYSA-N 426.561 3.682 30 50 IHEA C[C@@H](c1cccs1)N1C(=O)[C@H](CC(=O)NCCCN(C)C)S/C1=N\c1ccccc1 1875260315 QKYJOTBEISJFHH-GESCJFKXSA-N 444.626 3.899 30 50 IHEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc(OC)c1OC 9559893 HPTXIZFVIGWJBU-YOEHRIQHSA-N 425.456 3.856 30 50 IHEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](NCC1(c3ccccc3)CCCC1)C2 14754851 HDWCKVGRSGNOAQ-JOCHJYFZSA-N 448.611 3.500 30 50 IHEA C=C(Cl)CSc1nnc(CCNC(=O)CCn2ccc(C)n2)n1-c1ccc(F)cc1 14976555 SBLSCVQRBOFLHG-UHFFFAOYSA-N 448.955 3.505 30 50 IHEA Cc1cccc2c1[nH]c1nc(N/N=C\c3cc(I)ccc3O)nnc12 16671794 CMKLSJNEXVNPGC-UWVJOHFNSA-N 444.236 3.571 30 50 IHEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 239121049 JEVSHMCMAQZPOA-CSCWZEDUSA-N 443.459 3.561 30 50 IHEA CC1(C)C(NC(=O)C2CC3(CC(C#N)C3)C2)C(C)(C)C1NC(=O)C1CC2(CC(C#N)C2)C1 2325735530 KJZHGHMINCMQSQ-UHFFFAOYSA-N 436.600 3.682 30 50 IHEA CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1OC(=O)c1ccc(-n2cnnn2)cc1 8867259 YGJFDTLAKJDJNU-UHFFFAOYSA-N 449.511 3.613 30 50 IHEA C=CCOc1ccccc1CN1CCC[C@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1 12716625 QAEXFZTWDIQVNH-HSZRJFAPSA-N 448.611 3.987 30 50 IHEA N/C(=N/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1nc(C(F)(F)F)cc(=O)[nH]1 95671152 ZXDAKBNIYIBFPN-UHFFFAOYSA-N 433.234 3.885 30 50 IHEA CCc1nnc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)s1 8576635 ZADQJIBNKSNUGY-QXMHVHEDSA-N 432.502 3.849 30 50 IHEA CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)cc1 252428726 XJZVAJBZILSCMI-DMEVSYBLSA-N 430.460 3.510 30 50 IHEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(C3CCC3)cc2)c1 1875350124 BNODUBJRHXGUTF-UHFFFAOYSA-N 433.327 3.636 30 50 IHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2OC)cc1OC 9559924 MMAXRFPLOMCZFZ-DOTOQJQBSA-N 437.492 3.725 30 50 IHEA CCCCCCNS(=O)(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)(F)F)c1 170005356 ZCTCFMHHSGHYRC-UHFFFAOYSA-N 435.317 3.863 30 50 IHEA C[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)O 252677939 BIQQJSWPUILQKQ-LIILDAOESA-N 446.588 3.662 30 50 IHEA biogenic COC(=O)C[C@@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1ccc(OC)c(O)c1)C2=O 253404944 IATHYUGTEBKFRS-QREGZJMFSA-N 447.443 3.813 30 50 IHEA biogenic CC1([C@@H]2CC[C@H]3[C@@H]4CC[C@@H]5CC6(C/C(=N\O)[C@]5(C)[C@H]4[C@H](O)C[C@]32C)OCCO6)OCCO1 253531218 NAEYIXYMDLDGKL-UGUYMYHCSA-N 449.588 3.562 30 50 IHEA N#Cc1cc(N2CCC[C@@H](c3ncc[nH]3)C2)cc(N2CCC[C@H](c3ncc[nH]3)C2)c1[N+](=O)[O-] 301991600 PZRRQLNSEMIHHO-SJORKVTESA-N 446.515 3.681 30 50 IHEA CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3cccc(O)c3)CC2)C1=O 12098202 OOCFUQCSHUEVGS-HHHXNRCGSA-N 445.563 3.551 30 50 IHEA CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CCN(Cc3cccnc3)CC2)C1=O 12157080 WDRCUYRHGFEGEU-HHHXNRCGSA-N 444.579 3.630 30 50 IHEA C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccc(C)cc3)c3ccccc32)SC1=S 13774361 DFZBQGQWNHALFK-VXPUYCOJSA-N 449.557 3.738 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)c(F)c1 20029030 KJGLYLYLQUUUHQ-FEMPBKKVSA-N 435.879 3.655 30 50 IHEA COc1ccc(OCc2cc(/C=N\NS(=O)(=O)c3ccc(C)cc3)ccc2OC)cc1 32573572 FFZKCCLLBCGGFI-IWIPYMOSSA-N 440.521 3.904 30 50 IHEA C=CCc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc(OCC)c1O 1183947 ALEXYRAPLBJBAW-CPNJWEJPSA-N 436.464 3.585 30 50 IHEA Cn1nc(C(=O)Nc2ccn(Cc3c(F)c(F)c(F)c(F)c3F)n2)cc1C(F)(F)F 2781411 SEALIGXWWTUYTI-UHFFFAOYSA-N 439.266 3.632 30 50 IHEA CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)c4ccccc4C3=O)cc2)cc1 2980688 ISQZWPMDFLETER-UHFFFAOYSA-N 447.468 3.875 30 50 IHEA CC(C)(O)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)C2=CC1=O 3996035 ACNHBCIZLNNLRS-UBGQALKQSA-N 435.564 3.957 30 50 IHEA endogenous,in-man Cc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(Cl)cc3Cl)S2)o1 15767672 MSAZQCIRSXHAPX-CSLHCHJMSA-N 425.297 3.845 30 50 IHEA O=C(O)C[C@H]1S/C(=N/N=C/c2cccc(OCc3cccc4ccccc34)c2)NC1=O 15857547 WWRXPDFZLGCEKD-FINLKQIMSA-N 433.489 3.815 30 50 IHEA CCOc1ccc(C(=O)CCC(=O)Nc2ccc(-n3ncc(C#N)c3N)cc2)cc1OCC 1875254477 DFTGGUHXFMRZEQ-UHFFFAOYSA-N 447.495 3.725 30 50 IHEA C#CCN1C(=O)[C@](O)(CC(=O)c2ccc(-n3cccc3)cc2)c2cc(Br)ccc21 1112065 KUROUHHVQHXYLJ-QHCPKHFHSA-N 449.304 3.680 30 50 IHEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(OC)c(O)c2)C1=O 100800330 YUPOBWBAVNUQSK-BOPFTXTBSA-N 442.449 3.853 30 50 IHEA C#CCCC1(CCC(=O)N2CCC(N3CCN(c4ccccc4Cl)CC3)CC2)N=N1 1875382297 XJJUMNVNYSIFMR-UHFFFAOYSA-N 427.980 3.809 30 50 IHEA O=C1CCCC2=C1[C@H](c1ccccc1)CC(=O)N2Nc1cc(=O)[nH]nc1-c1ccccc1 12376902 QXRXTVBCFSDKRJ-SFHVURJKSA-N 426.476 3.787 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1 35898378 YDPREGGQZUTJRB-DHXFQYHUSA-N 441.524 3.650 30 50 IHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)cc1OC 9559902 MRNHLPXPLCZRBO-IRXDYDNUSA-N 437.492 3.725 30 50 IHEA N#Cc1ccc(C(=O)Nc2ccc(N3CCN(C(=O)c4cccs4)CC3)cc2)c(F)c1 2882159 ZNPCAZXEKNPOGY-UHFFFAOYSA-N 434.496 3.974 30 50 IHEA CCCOc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)c3ccc(F)cc3)C2=O)cc1 8853699 HFUPZQXOPQERLR-CPUXBYDOSA-N 442.516 3.928 30 50 IHEA CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 3881618 IASNEQDWRXBECK-IHKKISOYSA-N 430.541 3.952 30 50 IHEA biogenic CC(=O)O[C@@H]1C[C@@H]2[C@H]([C@H](OC(C)=O)C[C@@]3(C)[C@H]2CC[C@H]3C(C)=O)[C@]2(C)CCC(=O)C=C12 257349710 QMVKBOXOOMXFOM-RXYZKDBVSA-N 430.541 3.807 30 50 IHEA COc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1OCC(=O)NCc1ccccc1 1129709 ROFADHVVHHXXAF-UHFFFAOYSA-N 427.456 3.853 30 50 IHEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1OC 2190639 RCHAQFKHOJTUGU-JOCHJYFZSA-N 429.513 3.642 30 50 IHEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1cc(-c3ccccc3)on1)C2 14732710 SNKWSAYUAQEHJH-LJQANCHMSA-N 431.540 3.607 30 50 IHEA Cc1cc(NC(=O)C(=O)NC2(Cc3ccc(Cl)cc3Cl)CCC2)n(CCC#N)n1 2325820295 MLRYDLMRWNZHBP-UHFFFAOYSA-N 434.327 3.632 30 50 IHEA C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2C)N=N1 2325899896 CSWKSXSEPKJSLP-UHFFFAOYSA-N 428.489 3.630 30 50 IHEA Cc1ccccc1CCNC(=O)CS(=O)(=O)Cc1ccc(Oc2ccccc2C#N)cc1 1875259000 PZPHBRHCEDTXCK-UHFFFAOYSA-N 448.544 3.933 30 50 IHEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1 9353935 HPXLDYBHAYZUEL-NRFANRHFSA-N 426.488 3.754 30 50 IHEA C=CCC(O)(CC=C)CNCc1ccc(OC[C@@H](O)CN(C)C2CCCCC2)c(OC)c1 12387060 OXNAQDOJOZDSST-QHCPKHFHSA-N 446.632 3.672 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 20135316 IMQXPGMEZDAIMR-HXUWFJFHSA-N 441.459 3.654 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OCC)c1 33936440 XQJVZSCLIRUUCJ-YFZFPPMRSA-N 441.524 3.652 30 50 IHEA CCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@@H](C)C2 1461045 FJJFLTUHASQRSS-UQIDSAAFSA-N 441.524 3.650 30 50 IHEA COc1cc2c(cc1O)CCN(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@H]4C[C@@H]31)[C@@H]2C 1772492350 LKNRIAFOBSDUTE-WTQZJQTISA-N 441.568 3.847 30 50 IHEA C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1O 15822211 AKFFMMIRCNIZJL-XDHOZWIPSA-N 436.533 3.968 30 50 IHEA C=CCN(C(=S)Nc1ccc(N(C)C)cc1)[C@H]1CC(=O)N(c2ccc(CC)cc2)C1=O 2768415 DCEPHFAOLNZLOZ-NRFANRHFSA-N 436.581 3.832 30 50 IHEA COc1cccc(C(=O)/C=C\Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)c1 15836748 ABHBFRWEFQZMLB-QXMHVHEDSA-N 427.482 3.909 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@H]12)Oc1ccc(Cl)c(Cl)c1 35146943 MNLPKDSJBRFWGA-BLLLJJGKSA-N 437.345 3.812 30 50 IHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OCC)ccc1OCC 1103328 KTNSSMKOXFBNCN-IBGZPJMESA-N 429.513 3.974 30 50 IHEA CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]21C 257356985 LLGOOEUGJKRNNG-PZXNJPPZSA-N 428.525 3.873 30 50 IHEA C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)c(OCC)c2)C(=O)NC1=S 1155178 QIJGGSASIJCUBS-LDADJPATSA-N 440.496 3.616 30 50 IHEA CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc1 12320239 LNPSSBMPBPXQBP-UQIDSAAFSA-N 441.524 3.650 30 50 IHEA COc1cc(/C=N/N2CCN(Cc3ccc(Cl)cc3)CC2)cc(Br)c1O 13598146 UJBOQTSCAQOGJW-WSDLNYQXSA-N 438.753 3.968 30 50 IHEA COc1ccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c(OC)c1 16213609 JPPRAYGRYDROSC-GQIRNIBDSA-N 438.483 3.930 30 50 IHEA C=CCN1C(=O)S/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O 1134407 VVKLOTWPWODMCF-XYOKQWHBSA-N 431.251 3.531 30 50 IHEA C=CCn1c(N)cc(=O)nc1S[C@@H](CC)C(=O)Nc1nc2ccc(OCC)cc2s1 10035026 HTABLBRBGVILRS-AWEZNQCLSA-N 445.570 3.529 30 50 IHEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2cccs2)nc1C 13163177 GTOVRBJSKUYDAZ-CQSZACIVSA-N 444.490 3.984 30 50 IHEA CCOc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3C)=C(O)C(=O)N2CCN(C)C)cc1 13427466 DNSBKGYRCABJCH-QFIPXVFZSA-N 438.524 3.542 30 50 IHEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NC13CC4CC(CC(C4)C1)C3)C2 14731245 IBDHERKNJQGKTG-BHVBSVRVSA-N 440.657 3.674 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cc(OC)ccc1OC 20265486 VWZSMCZGBCXRKV-HXUWFJFHSA-N 444.553 3.685 30 50 IHEA O=C(C[C@H]1S/C(=N/c2ccccc2)N(C[C@H]2CCCO2)C1=O)Nc1ccc(F)cc1 253415901 AMHZEIDWEBSMGO-AXGZSLOOSA-N 427.501 3.965 30 50 IHEA Cc1ccnc(-c2n[nH]c([C@H](C)NC(=O)c3occc3COc3cccc(C#N)c3)n2)c1 428364100 MXMLCBIESOJYLQ-HNNXBMFYSA-N 428.452 3.710 30 50 IHEA COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccccc2F)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 230001167 IEEUZSVOEVZJAU-QHAWAJNXSA-N 448.450 3.823 30 50 IHEA O=C(C[C@@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccccc1C(F)(F)F 15767475 HUTCQBPPKKUJJC-UWPAOYMWSA-N 426.445 3.717 30 50 IHEA C#CCn1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 1176569 QYNJJMGLONULAI-WOJGMQOQSA-N 448.276 3.703 30 50 IHEA COC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@@H](C)C2)C(F)(F)F 2191776 SOXHNLBSXAJLRC-MGNBDDOMSA-N 441.431 3.611 30 50 IHEA C=C(C)CN(CC)c1nc(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)nc2ccccc12 299760761 XDNCTGJRZAFWJU-PMACEKPBSA-N 429.568 3.813 30 50 IHEA C=CCOc1cn(-c2ccccc2)nc1C(=O)N1CC[C@@H]1CNC(=O)CC(C)(C)CC=C 1875293794 CJWASCKMHRXUDY-HXUWFJFHSA-N 436.556 3.760 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc(OC)c(OC)cc1OC 628705 JXULHOCZGVHXOM-OAQYLSRUSA-N 429.513 3.880 30 50 IHEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 20057100 JUWWZFRWUOKJRO-GOSISDBHSA-N 444.827 3.691 30 50 IHEA CCOc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccoc3C)c2)cc1 19633842 DFJISMPGHPJBKY-IWIPYMOSSA-N 441.509 3.942 30 50 IHEA C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)cc(OCC)c1O 1171296 NUKYJIKCMGNHRX-LDADJPATSA-N 436.533 3.968 30 50 IHEA O=C1CCCC2=C1[C@H](c1ccc(-c3cccc(C(F)(F)F)c3)o1)c1c([nH]c(=O)[nH]c1=O)N2 1123725 ALTHFZGWMKPLDM-KRWDZBQOSA-N 443.381 3.907 30 50 IHEA biogenic,in-vitro O=C(CSc1nc2ccc(/N=C/c3ccc([N+](=O)[O-])cc3)cc2s1)N1CCOCC1 2490455 DIUHEXJZGAWTBO-CIAFOILYSA-N 442.522 3.906 30 50 IHEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@H]1c1ccc(O)cc1 8926724 FVKLQVVIOJMFNL-JOCHJYFZSA-N 439.508 3.960 30 50 IHEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N[C@@H](C)c2ccc(Cl)cc2)c1=O 14887429 VRQGBNRDAQJXFT-KRWDZBQOSA-N 449.938 3.957 30 50 IHEA C=CCn1c(SCC(=O)c2ccc(O)c(O)c2)nc2sc3c(c2c1=O)CCCC3 16713320 VAPAQHKPURWLRT-UHFFFAOYSA-N 428.535 3.909 30 50 IHEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 19792833 DMLBINWMTHIKHN-GOSISDBHSA-N 444.827 3.691 30 50 IHEA O=S1(=O)CC[C@H](n2nccc2N=C(O)C(O)=Nc2ccc3c(c2)Cc2ccccc2-3)C1 328596736 WSLZTXXREXQPJM-KRWDZBQOSA-N 436.493 3.690 30 50 IHEA CCCOc1ccc(C(=O)Oc2ccc(Br)cc2/C=N/NC(N)=S)cc1 2543016 CUVKIZZQWYSGDL-SRZZPIQSSA-N 436.331 3.624 30 50 IHEA O=C1CCCC2=C1[C@@H](c1ccccc1)CC(=O)N2Nc1cc(=O)[nH]nc1-c1ccccc1 12376903 QXRXTVBCFSDKRJ-GOSISDBHSA-N 426.476 3.787 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(C(=O)OC)cc1 2776006 ZFIAVHXRZKANMJ-FQEVSTJZSA-N 429.538 3.737 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OC 169693360 DAIJOSSJNOMPFD-JHUWSKFTSA-N 441.524 3.650 30 50 IHEA C=CCn1c(N/N=C2\C(=O)N(Cc3ccccc3)c3ccccc32)nc2ccccc2c1=O 15776871 MGTPKWRGVFPJEE-NFFVHWSESA-N 435.487 3.946 30 50 IHEA C=CCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OC)nnc1-c1ccccn1 19638665 GEJOZCUUHFDNSY-UHFFFAOYSA-N 443.554 3.667 30 50 IHEA CC(=O)OC[C@H](C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2OC(C)=O 1772820410 DPCAYMPTUWTOLE-MUNUTPGCSA-N 432.513 3.614 30 50 IHEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3scc4c3CCCC4)CC2)C1=O 14885836 MXQQSSKRTXPSSP-HSZRJFAPSA-N 429.586 3.756 30 50 IHEA CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@@]21C 257356984 LLGOOEUGJKRNNG-MWHFROCSSA-N 428.525 3.873 30 50 IHEA COc1ccc(S(=O)(=O)N/N=C(/C)c2ccc(NC(=O)c3ccccc3C)cc2)cc1 8454044 SXYRVODQVHLPOQ-UQQQWYQISA-N 437.521 3.958 30 50 IHEA COc1ccc(Cc2n[nH]c(SCC(=O)Nc3sc4c(c3C#N)CCCC4)n2)cc1 10076532 OLWWCNNCYDGTFV-UHFFFAOYSA-N 439.566 3.947 30 50 IHEA COc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3ccc(Br)cc3)S2)cc1OC 11565522 GZMYAUDXSIUYHY-RYFGYPJOSA-N 448.342 3.631 30 50 IHEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc2c(c1)OCO2 13387775 KBMHPUSNMCJDST-NRFANRHFSA-N 437.448 3.639 30 50 IHEA COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c1 9559926 HFELAMOWANQNQS-CRAIPNDOSA-N 437.492 3.725 30 50 IHEA CCN(CC)c1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(C)cc3)S2)cc1 16115202 BQKHBSJHZSNWBA-FBTHGLLTSA-N 437.569 3.792 30 50 IHEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)cc1 20229830 GYLWEILDFIHPAX-QFIPXVFZSA-N 438.499 3.921 30 50 IHEA COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 8914796 ULYSWCGRMJCIMG-QGZVFWFLSA-N 425.441 3.777 30 50 IHEA C=CCOc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)cc1 65364622 SLZJNGWIPIXHHA-IBGZPJMESA-N 430.512 3.610 30 50 IHEA COc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NS(=O)(=O)c2ccccc2)cc1 1207932 LXKBZGWGSXHUIO-LFVJCYFKSA-N 432.505 3.860 30 50 IHEA COc1cc(/C=N/n2c(S)nnc2C(F)F)ccc1OCc1ccc([N+](=O)[O-])cc1 2792056 PGTOMNQQWHETBN-ZVBGSRNCSA-N 435.412 3.882 30 50 IHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc(OC)c(OC)c1 8926855 FVJZIVGHQMIIPO-HXUWFJFHSA-N 445.899 3.972 30 50 IHEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)C1=O 14884458 UPSXJSPZISAVPK-MJPSPPCDSA-N 427.589 3.718 30 50 IHEA N#CCOc1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=C/c1nc(O)c([N+](=O)[O-])c(=O)[nH]1 16275471 ZZBOGZLYKYBRJV-DAFODLJHSA-N 448.479 3.924 30 50 IHEA CO[C@](F)(C(=O)Nc1sc2c(c1C#N)CCN(Cc1ccccc1)C2)C(F)(F)F 19848059 WCXYFAKFFJBRHG-GOSISDBHSA-N 427.423 3.991 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 95201965 VRJLBKZUTZGPAS-RBZFPXEDSA-N 440.477 3.897 30 50 IHEA CC(C)(C)OC(=O)N1Cc2c(Br)cc(B3OC(C)(C)C(C)(C)O3)cc2C1=O 575442749 TZMZSCFUZIYIHB-UHFFFAOYSA-N 438.127 3.639 30 50 IHEA COc1cc(C)cc(CCN=C(NCc2ccccc2)N2CC[C@H](Nc3ncccn3)C2)c1 1875344638 NWGMGADTPIJTIE-QHCPKHFHSA-N 444.583 3.668 30 50 IHEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1cccs1)NC(=O)C[C@H]2c1cccc(OC)c1 12412995 VXVPOJLVAWXQCN-MRUHUIDDSA-N 425.506 3.550 30 50 IHEA COC(=O)COc1ccc(/C=C2\C(=O)C(C(=O)OC)=C(C)N2c2cc(C)cc(C)c2)cc1 16269254 NYUJVYVEXGRAIS-FYJGNVAPSA-N 435.476 3.732 30 50 IHEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 19884088 ZGAAVXGAZHIXFI-LJQANCHMSA-N 443.887 3.778 30 50 IHEA COc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc(OC)c1OC 9559891 HPTXIZFVIGWJBU-PBHICJAKSA-N 425.456 3.856 30 50 IHEA COc1ccc([C@](C#N)(CCCN2CCN(C(=O)c3ccco3)CC2)C(C)C)cc1OC 627647 JYGFEJYVHWDDMD-VWLOTQADSA-N 439.556 3.952 30 50 IHEA C=CCNC(=O)CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 2989052 BQZWRSFAYUPISM-UHFFFAOYSA-N 427.353 3.795 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)cc1C 8920541 HWFCBLOEOOGUHS-HXUWFJFHSA-N 428.916 3.797 30 50 IHEA COc1ccc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)c(OC)c1 9109491 GCEKLTAXNHGUSL-SRZZPIQSSA-N 430.486 3.533 30 50 IHEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3c(c2)OCO3)[C@H]1c1cccc(Cl)c1 19880037 VLQNWYOGFMIFEE-HXUWFJFHSA-N 442.899 3.599 30 50 IHEA COc1cc(C(=O)/N=C(\N)Nc2cccc(NC(=O)c3ccccc3)c2)cc(OC)c1OC 84670688 CIWMWTKJZQOXBC-UHFFFAOYSA-N 448.479 3.532 30 50 IHEA COC(=O)C1=C(N)N(c2ccccc2F)C2=C(C(=O)CCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 1059461 FMVYLBAOQNDNNP-LJQANCHMSA-N 437.427 3.688 30 50 IHEA C#C[C@@](C)(CC)NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(OC)c(OC)c3)nc12 1421821 FCGVDUNZDIMTRL-NRFANRHFSA-N 446.429 3.964 30 50 IHEA CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@@H](Cc3ccc(Br)cc3)S2)cc1 15659965 UCYFFNTUWYLVPT-KKJJZKEWSA-N 431.359 3.679 30 50 IHEA CCOC(=O)c1ccc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)cc1 244874951 XJZVAJBZILSCMI-UALGEBADSA-N 430.460 3.510 30 50 IHEA CNC(=O)C[C@@H]1S/C(=N\c2ccccc2Cl)N(C[C@@H](c2ccnn2C)C(C)C)C1=O 1875261590 KNYQAZMCCDOYKQ-TYPUECGGSA-N 447.992 3.581 30 50 IHEA C#CCCC1(CCC(=O)N[C@@H](Cc2cccc(F)c2)CN2C(=O)c3ccccc3C2=O)N=N1 2325894929 YQSAIYGCIPKKKX-IBGZPJMESA-N 446.482 3.505 30 50 IHEA O=C(NCCN1CCN(CC#Cc2ccc(Cl)cc2)CC1)Nc1ccc(Cl)cc1 1875352904 FPERKZYOBDJSPX-UHFFFAOYSA-N 431.367 3.784 30 50 IHEA CCOc1cc2c(cc1NC(=O)CO/N=C(/C)c1ccc(NC(C)=O)cc1)O[C@@H](C)C2 2332237363 MBXZHIOYHYEWTO-KIMCTCTNSA-N 425.485 3.746 30 50 IHEA CC(=O)OC[C@@H](OC(C)=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257355941 DTAHVNJOQVGRGJ-YQHCMSGASA-N 432.557 3.744 30 50 IHEA C=CCCOCCNC(=O)N1CC[C@@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1 952894924 UZDHMWOCLBALKY-LJQANCHMSA-N 442.413 3.684 30 50 IHEA C#CCOc1ccc(/C=C2/C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)cc1Cl 2970706 NVEKYJWNTMVGIP-OQLLNIDSSA-N 425.784 3.767 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 9008998 JIBLFLHUHHBGPX-FQEVSTJZSA-N 431.404 3.781 30 50 IHEA CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)C[C@H]2NC(=O)c3ccccc32)cc1 11913239 NBKRDKIDBJSPFG-RUZDIDTESA-N 439.515 3.887 30 50 IHEA CC[C@@H](CN1C(=O)[C@H](CC(=O)NCc2ccccc2)S/C1=N\c1ccccc1F)OC 1875259895 NULHZPWFWVSLFS-CKFIWIKUSA-N 443.544 3.889 30 50 IHEA O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)ccc1Cl 245226625 GVNHGGOBTZGUGO-QQLKLSSBSA-N 436.851 3.829 30 50 IHEA C/C(=N\Nc1nc2ccccc2c(=O)n1C)c1cccc(OCc2cn3ccccc3n2)c1 1875258930 CPXKJKYWBUDHRO-OGLMXYFKSA-N 438.491 3.996 30 50 IHEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3cc(C)nc4ccc(C)cc34)CC2)C1=O 11782599 FPYMBPGVWQSOSY-AREMUKBSSA-N 448.567 3.981 30 50 IHEA C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@H](NCc1cc(-c3ccccc3)on1)C2 14750335 SGGGJSJXWNUMRA-FQEVSTJZSA-N 445.567 3.997 30 50 IHEA COC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccnc1 714563 BZXJXKJLFAYPTQ-IBGZPJMESA-N 448.479 3.580 30 50 IHEA COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(C#CC(C)(C)O)cc3)N3CCC[C@@]23C1=O 12593021 KEYUFVMRNRLEOM-QONNDPFASA-N 444.575 3.756 30 50 IHEA C=C(C)CN(CC)Cc1ccc2c(NC(=O)c3cc(C)nn3C)c(C(=O)OC)sc2n1 12726781 OSGGADYNJUCFFC-UHFFFAOYSA-N 441.557 3.775 30 50 IHEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccccc2OCc2cccc3ccccc23)NC1=O 16115116 OOUZKTFLMIGPOS-FINLKQIMSA-N 433.489 3.815 30 50 IHEA CCCN1C(=O)[C@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2863552 HTQVTTZRJDFKEK-FQEVSTJZSA-N 426.410 3.752 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OCC 19634116 FJAISKBNFCNGLG-ZKYUUJBMSA-N 441.524 3.652 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccc(N(C)C)cc2)cc1 9236371 WOEUURYPPQFOLX-RBBKRZOGSA-N 436.508 3.519 30 50 IHEA Cc1cc(C)c(S(=O)(=O)ON2C(=O)C[C@H](CC3=CC[C@H]4C[C@H]3C4(C)C)C2=O)c(C)c1 247892437 WBDPFNXAPOIIAG-GBESFXJTSA-N 431.554 3.990 30 50 IHEA N#Cc1ccc(N2C=C(C(=O)N3CCCCC3)S(=O)(=O)c3ccc(Cl)cc32)cc1 263619634 ZRUXYVUAFYTXAB-UHFFFAOYSA-N 427.913 3.991 30 50 IHEA CC(C)(C)c1ncc(C(=O)N(CCO)CC/N=C(/O)c2cnc(C(C)(C)C)s2)s1 328591971 JICBPFPDMSJIBY-UHFFFAOYSA-N 438.619 3.634 30 50 IHEA Cc1cc(C)c(/N=C2\S[C@@H](CC(=O)Nc3cnccn3)C(=O)N2C2CC2)c(Cl)c1 1875252142 KYOKNCIRUATJAV-XPAHJXNJSA-N 429.933 3.870 30 50 IHEA CCn1cc(/N=C2\S[C@H](CC(=O)Nc3ccc(C)cc3)C(=O)N2[C@@H]2CC[C@@H]2C)cn1 1875255253 TWFZRIZQWMTOAS-LOZIBENDSA-N 425.558 3.970 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1C 19928635 UDVYMCOJDFDDRL-NRFANRHFSA-N 426.488 3.673 30 50 IHEA CN(C)c1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 20081297 IOYWRQOSIVCNPK-JOCHJYFZSA-N 436.508 3.976 30 50 IHEA CC(=O)c1cc(S(=O)(=O)Nc2cc(C#N)c([N+](=O)[O-])cc2C)ccc1Br 328594104 PUQICLSITBJMNF-UHFFFAOYSA-N 438.259 3.541 30 50 IHEA C[C@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)C2=C(O)N[C@H]1CCS(=O)(=O)C1 2082931208 LUFDBFJULSUKBP-RYUDHWBXSA-N 438.596 3.654 30 50 IHEA C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)N4C[C@H]5CCN(C)[C@H]5C4)cc23)c1 113384840 FSXCKIBROURMFT-VGSWGCGISA-N 442.523 3.531 30 50 IHEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2Cl)c1 754786222 ISNZSJBQJHELQU-UHFFFAOYSA-N 448.125 3.675 30 50 IHEA Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2ccc(C#N)cc2)cc1 3221577 WXWTYUSNFXYEDL-HSZRJFAPSA-N 431.517 3.621 30 50 IHEA CC1=C(Br)C(=O)C(C(C)C)=C/C1=N\S(=O)(=O)c1cccc([N+](=O)[O-])c1 12017200 XWMUCUFPELZASD-NBVRZTHBSA-N 427.276 3.559 30 50 IHEA COc1c(Cl)c(B2OC(C)(C)C(C)(C)O2)cc(B2OC(C)(C)C(C)(C)O2)c1Cl 198140039 TYZSIKCUEYRUDL-UHFFFAOYSA-N 428.958 3.600 30 50 IHEA C#CC[C@]1(/C(O)=N/C[C@@H](c2ccccc2)N2CCOCC2)CCCN1C(=O)OC(C)(C)C 328595758 DQIARHMJGLOLSF-SQJMNOBHSA-N 441.572 3.809 30 50 IHEA Cc1ccc(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)c1 8951538 KEQRTMLOXBPOHL-NRFANRHFSA-N 440.565 3.666 30 50 IHEA N#Cc1cc(F)cc(C(=O)N2CCCOc3cccc(c3)CC[C@@H]3CCCCN3C(=O)C2)c1 1857690616 HGWHGBSMIOECFM-QHCPKHFHSA-N 449.526 3.936 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OCC)cc2)nnc1-c1ccc(N)cc1 9290993 HADSEJIIUDSMHN-UHFFFAOYSA-N 437.525 3.621 30 50 IHEA C=CCC(O)(CC=C)[C@H](C)NC(=O)c1cc(Cl)ccc1OC1CCN(C(C)=O)CC1 12580788 UGQQOIIYAPMAFN-INIZCTEOSA-N 434.964 3.731 30 50 IHEA COc1ccc(CCN/C=C2\C(=O)C(C)(C)Oc3ccc4ccc(=O)oc4c32)cc1OC 20166532 YAUADCHISHMEEI-VKAVYKQESA-N 435.476 3.724 30 50 IHEA N#Cc1ccc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c(F)c1 1059828 YUPDCTSKHIUOLZ-UHFFFAOYSA-N 428.467 3.912 30 50 IHEA CCOC(=O)c1sc(NC(=O)CSc2nc(C)cc(C(F)(F)F)n2)c(C#N)c1C 2871840 DUDSHDFEPLMHOI-UHFFFAOYSA-N 444.460 3.953 30 50 IHEA CC(C)(C)C1=NN(C(=O)[C@H](O)c2ccccc2)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1 12381345 BTVWJUMBRVINOZ-DOMZBBRYSA-N 444.347 3.876 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccs1 33936428 VQCAPNGENLQDQI-SMNXXWJPSA-N 449.594 3.657 30 50 IHEA C/C(=N\O)[C@@]1([n+]2ccccc2)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 253501864 GVQQNLKRJFAPTL-BXXYZRSRSA-O 425.593 3.814 30 50 IHEA biogenic CCc1c(C(O)=NNc2cc([N+](=O)[O-])ccc2Br)cnn1-c1ccccn1 328589413 SOAHAGWBQRTFNL-UHFFFAOYSA-N 431.250 3.832 30 50 IHEA C=CC[C@H](CNC(=O)C(=O)N[C@@H](Cc1ccccc1)Cc1cccnc1)c1ccccc1 1875334395 MFZGOQHTEDUIQZ-RPBOFIJWSA-N 427.548 3.828 30 50 IHEA Cc1ccc(C(=O)N=C2SC3=C(CCCC3)/C2=C(/O)N[C@@H]2CCS(=O)(=O)C2)cc1 334158323 GXVJTQNNSSLNEB-KENNKLELSA-N 432.567 3.655 30 50 IHEA C#Cc1cccc(C(=O)N2CCC[C@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 12373091 YWECBUPOHBPUSE-HXUWFJFHSA-N 434.536 3.634 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)cc1Cl 9008868 BFCOKWLEGUNOTN-FQEVSTJZSA-N 443.931 3.664 30 50 IHEA CC(C)C(=O)N1CCN(c2ccc(NC(=O)c3ccc(C#N)cc3F)cc2Cl)CC1 623967 LCLHJKHUJWOSNM-UHFFFAOYSA-N 428.895 3.908 30 50 IHEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c(OC)c1 9559920 OOTWJIOKBQQSSH-MAUKXSAKSA-N 437.492 3.725 30 50 IHEA CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)ccc1OC 19913927 FWNXODZTXFUKKV-UHFFFAOYSA-N 425.481 3.592 30 50 IHEA Cc1ccccc1N1CCN([C@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)CC1 20385566 HAYCHBOPPMOQNU-SANMLTNESA-N 431.624 3.904 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2)cc1F 95875802 GNDQVKLYEPNWCU-OAQYLSRUSA-N 435.455 3.699 30 50 IHEA C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(C[C@H]4CCCO4)[C@H]3c3cccs3)ccc2O1 245241998 VXQFKJGCCBCXHX-AUJRIZCKSA-N 425.506 3.829 30 50 IHEA COc1ccccc1N1C(=O)C(N)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 1848444132 OEOYRRLGGDLZDI-QFIPXVFZSA-N 429.432 3.787 30 50 IHEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] 8926485 PJWJMTTXEPNUIB-FQEVSTJZSA-N 438.436 3.818 30 50 IHEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N[C@H]2CCCc3ccccc32)c1=O 12134356 BOQORUKCMSUXKX-QHCPKHFHSA-N 445.519 3.521 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(Cl)c1 20561392 NAMNWSRSYWTPFU-WILYLXEWSA-N 431.916 3.906 30 50 IHEA COC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c(C)[nH]c3ccccc23)cc1 143600924 LIFGURQFZLMSDE-QFIPXVFZSA-N 432.476 3.790 30 50 IHEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)ccc1OCc1ccccc1 252327502 HIBAYBYCNIOLTE-ZXAJDTTNSA-N 428.488 3.661 30 50 IHEA C=CC[C@H]1C=C(C)C[C@H](CC=C)N1Cc1cnc(S(=O)(=O)CC2CC2)n1CCOC 12317811 GJZPCHFOBKYBAZ-SFTDATJTSA-N 433.618 3.755 30 50 IHEA CC[C@@H](CN1C(=O)[C@@H](CC(=O)NCc2ccccc2)S/C1=N\c1ccccc1F)OC 1875259897 NULHZPWFWVSLFS-PTXCADLDSA-N 443.544 3.889 30 50 IHEA Cc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(=O)Nc2ccc(C#N)cc2)cc1 3221576 WXWTYUSNFXYEDL-QHCPKHFHSA-N 431.517 3.621 30 50 IHEA COc1ccccc1NC(=O)C[C@@H]1S/C(=N\N=C(/C)c2ccc(Cl)cc2)NC1=O 12378852 NKOWHBMCORUFAA-KZKMUKRCSA-N 430.917 3.689 30 50 IHEA COc1cccc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)c1OC 16977798 JVCBFZVQTBUFJX-SRZZPIQSSA-N 430.486 3.533 30 50 IHEA CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)cc1OC 19646564 NNBLWKYCJQPZED-VXLYETTFSA-N 447.738 3.822 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccccc2F)cc1 1133123 ZRYSVVJPRRJINR-UWJYYQICSA-N 425.456 3.982 30 50 IHEA CCn1cc(/C=C(/C(=O)/C=C/c2cn(CC)nc2C)n2nc(C)c([N+](=O)[O-])c2C)c(C)n1 20606099 WOXFNRWXSSCETR-XXJPQEPQSA-N 437.504 3.738 30 50 IHEA COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc(F)c2)c1 9271517 AVEOMYNIZMVHEE-OAQYLSRUSA-N 435.455 3.699 30 50 IHEA Cc1cccc(CN2CCN(Cc3ccccc3C#Cc3ccccc3)C[C@@H]2CCO)n1 20869645 NUEFLBKDAINVCW-NDEPHWFRSA-N 425.576 3.859 30 50 IHEA N=C1O[C@H](c2ccco2)C(=N\Nc2ccc(C(=O)O)cc2)/C1=N/Nc1ccc(C(=O)O)cc1 25585406 SQWRMBBDXNYSNS-XOEOGKNYSA-N 447.407 3.661 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)cc1 169702918 BPOSQZXVLJVTMY-JHUWSKFTSA-N 441.524 3.650 30 50 IHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 707711 JOZQMIYURFCWEQ-ZHRRBRCNSA-N 439.508 3.742 30 50 IHEA biogenic C#CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OCC)C2=O)cc1Cl 6228100 BTKFEBFMBMMLRM-GMROUXNLSA-N 428.293 3.993 30 50 IHEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3cccs3)CC2)C1=O 11815630 BUJHIMVXRDPSAG-VWLOTQADSA-N 435.593 3.907 30 50 IHEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C[C@@H](C)Cc3ccc4c(c3)OCO4)CC2)C1=O 12098815 XWPXNZFBSFEKBG-AVRWGWEMSA-N 441.572 3.583 30 50 IHEA COC(=O)[C@](NC(C)=O)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F 2191723 GDXFIXJLQIASOB-ZMZPIMSZSA-N 431.480 3.750 30 50 IHEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(O)c(OC)c1 2896407 VLVVVZGDGDEZFC-SFHVURJKSA-N 448.313 3.860 30 50 IHEA Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@H](OS(=O)(=O)c3ccc(C)cc3)CC2)cc1 101921063 SXWIMWVSNNGQEJ-KDURUIRLSA-N 438.567 3.973 30 50 IHEA COc1ccc(OC)c([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 9559928 HFELAMOWANQNQS-MAUKXSAKSA-N 437.492 3.725 30 50 IHEA C=CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1Br 12343851 KDCAEAIVYCKNFZ-SFQUDFHCSA-N 431.242 3.857 30 50 IHEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1 19957919 NNZNKLQOUPJGSO-NRFANRHFSA-N 426.488 3.753 30 50 IHEA COc1ccccc1C(=O)N[C@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(C)=O 2890227 BELCFSNXCMAJNK-QFIPXVFZSA-N 446.425 3.632 30 50 IHEA CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N 19922811 UHVWFHRRXBBJRV-UHFFFAOYSA-N 436.293 3.925 30 50 IHEA C=CCN1C(=O)/C(=C\c2c(N3CCC(C)CC3)nc3c(C)cccn3c2=O)SC1=S 2671803 CMIYLQCRKZLKSO-GHRIWEEISA-N 440.594 3.626 30 50 IHEA O=C(C[n+]1ccc(-c2cc[n+](CC(=O)c3ccc(F)cc3)cc2)cc1)c1ccc(F)cc1 1771996 SDXDTBKTCADMIY-UHFFFAOYSA-N 430.454 3.973 30 50 IHEA C=CCN1C(=O)/C(=C2\SC(N3CCCCC3)=NC2=O)c2cc(Br)ccc21 1782533 FCJQAUHEUISANT-NXVVXOECSA-N 432.343 3.808 30 50 IHEA C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCCC)C1=O 2325920 PSSVQRCTTXJAEQ-SSZFMOIBSA-N 428.583 3.992 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br 19770903 JJOIRSWDZKBYTD-GOSISDBHSA-N 436.302 3.607 30 50 IHEA CCc1nc2ccccc2c(=O)n1N=Cc1ccccc1OC(=O)c1ccc2c(c1)OCO2 239025528 BSPSNRBAVCDDED-UHFFFAOYSA-N 441.443 3.789 30 50 IHEA N#Cc1ccc([C@@H]2[C@H](Oc3ccc(F)cc3Br)C(=O)N2C[C@H]2CCCO2)cc1 247661053 SHYOBVQJOSTMBB-AHRSYUTCSA-N 445.288 3.970 30 50 IHEA C=CCCC(=O)N[C@@H]1CN(C(=O)c2nn(-c3ccccc3)cc2OCC=C)CC2(CC2)C1 1857528044 DHKBGDHGEFDCBH-IBGZPJMESA-N 434.540 3.514 30 50 IHEA CC(C)(C)OC(=O)N1CC(F)(F)C[C@@H]1/C=N/Nc1c(F)cc(C(=O)NC2CC2)cc1F 1875263629 NSWRENSTLANBDZ-PROSKLAGSA-N 444.429 3.899 30 50 IHEA C=CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1cccc(Br)c1 12343850 BCLMKMAYIWBDSM-GZTJUZNOSA-N 431.242 3.857 30 50 IHEA COc1cccc(N/C(=N/S(=O)(=O)c2ccc(C)cc2)Nc2nc(C)cc(C)n2)c1 18137061 CALXVEIVKVLRHP-UHFFFAOYSA-N 425.514 3.679 30 50 IHEA Cc1cc(Br)c2c(c1)/C(=N/Nc1nnc3c(n1)[nH]c1ccc(C)cc13)C(=O)N2 13548867 QFZYBCUKWWNDGK-UHFFFAOYSA-N 436.273 3.654 30 50 IHEA CCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCCN 32840692 RPXHXZNGZBHSMJ-GOSISDBHSA-N 425.503 3.684 30 50 IHEA endogenous,in-man O=C(O)c1ccc(N/C(S)=N/[C@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1 8680801 PIYZJAXNXSJEHH-ZDUSSCGKSA-N 436.704 3.802 30 50 IHEA C#Cc1cncc(C(=O)N=[S@](C)(=O)C2CCN(C(=O)c3cc4cc(C)ccc4o3)CC2)c1 2332238543 BQQASIOLQJNNSS-JGCGQSQUSA-N 449.532 3.660 30 50 IHEA Cc1ccc(S(=O)(=O)N(/C(N)=N/c2nc(C)cc(C)n2)c2ccc(Cl)cc2)cc1 18122346 WRFFRVXFYKTMRV-UHFFFAOYSA-N 429.933 3.897 30 50 IHEA COC(=O)C1=C(C(=O)OC)[C@]2([Si](C)(C)C)[C@H]([Si](C)(C)C)[C@H]1[C@]13O[C@@]12[C@H]1C=C[C@H]3C1 169829186 ISHMZMOCWJFPSR-WUUVOSLCSA-N 432.665 3.773 30 50 IHEA C=CCn1c(COc2ccccc2C)nnc1SCC(=O)Nc1cccc([N+](=O)[O-])c1 1125631 PASQWNIRIVKWLR-UHFFFAOYSA-N 439.497 3.991 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@@H]2c2cccc(O)c2)cc1F 16731203 JXHVVESUJMJCJQ-OAQYLSRUSA-N 434.423 3.713 30 50 IHEA N#CCCNS(=O)(=O)c1ccc(Cl)c(NC(=O)c2ccc3ccccc3c2O)c1 19877622 RMOMIGNZMUUKPA-UHFFFAOYSA-N 429.885 3.643 30 50 IHEA C[C@@H]1CCCN(c2nc(Sc3ccc(C#N)cn3)nc(Sc3ccc(C#N)cn3)n2)C1 1875391192 QXZNOKVWAYACBF-CQSZACIVSA-N 446.565 3.944 30 50 IHEA COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)c(OC)c1 1205238 AOMXRHHDKDXTAV-GOSISDBHSA-N 432.270 3.955 30 50 IHEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1cc(-c3ccccc3)on1)C2 14732709 SNKWSAYUAQEHJH-IBGZPJMESA-N 431.540 3.607 30 50 IHEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1ccc([N+](=O)[O-])cc1 20135429 GKBUQOFFTZZFDT-FQEVSTJZSA-N 441.484 3.806 30 50 IHEA COc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC 19760512 BISHZPYCLPPTGJ-HXUWFJFHSA-N 430.457 3.532 30 50 IHEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)c(C)c1 19885222 JGHSXSZZNWEJDF-QFIPXVFZSA-N 438.499 3.839 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@H]12)Oc1cc(Cl)ccc1Cl 36034663 BSJGCPRSXNOXIC-IUODEOHRSA-N 437.345 3.812 30 50 IHEA Cn1c(=O)n(CC(=O)OCCC(C#N)(c2ccccc2)c2ccccc2)c2ccccc21 914891052 WDSUTGTUVFALPF-UHFFFAOYSA-N 425.488 3.783 30 50 IHEA COc1ccc(/C=N/n2c(S)nnc2C(F)F)cc1COc1ccc([N+](=O)[O-])cc1 2792264 TVEOZCJGMBCPDV-ZVBGSRNCSA-N 435.412 3.882 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OCC)cc1 19634038 FRSIDGJIMUSBHC-UQIDSAAFSA-N 441.524 3.652 30 50 IHEA C=CCNC(=O)c1ccccc1NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 16447465 JNFUPKYSFQGNMQ-UHFFFAOYSA-N 449.532 3.964 30 50 IHEA O=C(O)c1cc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)ccc1Cl 244633614 GFXHOXSPAONPJO-IOKXVFATSA-N 436.851 3.685 30 50 IHEA C[C@H]1C[C@H](C)CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23C(=O)[C@@H]2O[C@@H]12 2332926190 USWDZBHKWSNHED-RSHNLHTISA-N 449.591 3.712 30 50 IHEA COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)/C=C/c1ccccc1 2521148 JXKNWZNFKRQPIZ-HINMRCCUSA-N 436.489 3.626 30 50 IHEA CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)C[C@@H]2NC(=O)c3ccccc32)cc1 11913238 NBKRDKIDBJSPFG-VWLOTQADSA-N 439.515 3.887 30 50 IHEA C=CCN1C(=O)[C@@H](Cc2ccccc2[N+](=O)[O-])S/C1=N/N=C/c1cccc([N+](=O)[O-])c1 101177651 HCKFVWAUPHHKEJ-RXSWUABFSA-N 439.453 3.566 30 50 IHEA C[C@H](c1cccs1)N1C(=O)[C@H](CC(=O)NCCCN(C)C)S/C1=N\c1ccccc1 1875260317 QKYJOTBEISJFHH-SGKGABTISA-N 444.626 3.899 30 50 IHEA O=C(O)[C@@H](Cc1ccccc1)N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)c1ccccc1 6133855 ACNOQWFJWUOXNM-HXUWFJFHSA-N 442.924 3.761 30 50 IHEA CN(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)cc1 20081295 IOYWRQOSIVCNPK-QFIPXVFZSA-N 436.508 3.976 30 50 IHEA COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)cc1 2880991 ALPIQPBIOLBBTR-UHFFFAOYSA-N 435.505 3.839 30 50 IHEA O=[N+]([O-])c1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1O 36047191 JBPJDMJSHBJIKB-HYARGMPZSA-N 434.460 3.665 30 50 IHEA Cc1cc(NS(=O)(=O)c2cc(Br)cc(C#N)c2)n(-c2ccc(F)cc2)n1 443391401 VERLNFPBHREWRE-UHFFFAOYSA-N 435.278 3.755 30 50 IHEA C=CCOC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Br 12343853 PIAKNLMLYAALSD-MHWRWJLKSA-N 430.254 3.678 30 50 IHEA CCCCOc1ccc(C(=O)/C(Br)=C/C(=O)N[C@H](CC)C(=O)OCC)cc1 19892537 KTOVFIDNFHGQCW-VZVUQDNOSA-N 440.334 3.785 30 50 IHEA C#CCCC1(CCC(=O)NC[C@H]2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CO2)N=N1 2325894868 VDMHTLGAQAYQOT-GOSISDBHSA-N 432.565 3.655 30 50 IHEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nncs2)cc1OC 624385 HKDLXRAJPWSUJA-GOSISDBHSA-N 437.477 3.647 30 50 IHEA C=CCN1C(=S)N(c2ccc(OCC)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(F)cc1 1114679 TTYDYLUSOHRGQH-LJQANCHMSA-N 427.501 3.741 30 50 IHEA Oc1ccc(Br)cc1/C=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1 4119301 PPYTWPWOPSVKLI-FYJGNVAPSA-N 431.338 3.591 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1-c1ccccc1O 9169690 OFMFLZHRICLKGE-UHFFFAOYSA-N 425.470 3.784 30 50 IHEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(OCC)cc1 14943818 WXGQZUHJFQKJAR-REHUZNOOSA-N 433.504 3.879 30 50 IHEA C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(OCCC)cc1 16474527 KUYIOMXCFJXWMP-HXUWFJFHSA-N 425.460 3.967 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(F)cc1 245313033 ZBENHSAYFWWXHA-YIILKADPSA-N 441.499 3.925 30 50 IHEA CC[C@H](CN1C(=O)[C@H](CC(=O)NCc2ccccc2)S/C1=N\c1ccccc1F)OC 1875259898 NULHZPWFWVSLFS-UFRDHOLVSA-N 443.544 3.889 30 50 IHEA CCCCCCCS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC)s2)cc1 241435170 NLHPYZCNJXBHJF-UHFFFAOYSA-N 446.620 3.613 30 50 IHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1coc2ccc(C)cc2c1=O 19831190 MPSUHUXDFJLAPF-JOCHJYFZSA-N 437.492 3.649 30 50 IHEA COc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC 2480227 RJSMGXPFAZSOBL-INIZCTEOSA-N 443.506 3.708 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1cccc([N+](=O)[O-])c1 20135203 RXKDRJHBTFMNCX-SFHVURJKSA-N 429.498 3.576 30 50 IHEA COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccccc1Cl 2530364 AWGKVMIUWFNXED-OEAKJJBVSA-N 444.896 3.880 30 50 IHEA COc1cc(OC)c(C2=NO[C@H](C(=O)Nc3sc4c(c3C#N)CCC4)C2)cc1Cl 1061440 QTYVFRHZUDENIZ-KRWDZBQOSA-N 431.901 3.911 30 50 IHEA COc1ccc(/C(N)=N/OC(=O)COc2cc(Cl)c(Cl)cc2Cl)cc1OC 6672649 HTKGMQDDIXUEQQ-UHFFFAOYSA-N 433.675 3.907 30 50 IHEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc(-n2cc(NC(=O)C3CCOCC3)cn2)cc1 11996986 INXKVHYNYAWYFR-WZONZLPQSA-N 434.540 3.973 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OC)c1 229937317 YDPREGGQZUTJRB-YEEBJNCVSA-N 441.524 3.650 30 50 IHEA C[S@](=O)(=NC(=O)c1ccc(Cl)c(C#N)c1)C1CCN(c2nc(C3CC3)ns2)CC1 2332239014 UAXZNUNFYDEHIP-GDLZYMKVSA-N 449.989 3.848 30 50 IHEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3c[nH]nc3-c3ccc(F)cc3)CC2)C1=O 11787830 VPQDECJJRDFEAM-XMMPIXPASA-N 439.535 3.705 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2sc(CC)cc2c1=O 9380040 ZTFITHRIBFGTMF-UHFFFAOYSA-N 430.511 3.845 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1OC 229941125 DAIJOSSJNOMPFD-YEEBJNCVSA-N 441.524 3.650 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(OC)c1OC 2927194 ZQERAKJIBGOXPL-FQEVSTJZSA-N 431.554 3.968 30 50 IHEA CC(=O)C1=C(O)C(=O)N(c2ccc(OCC(=O)O)cc2)[C@H]1c1ccc(Cl)cc1Cl 8846453 BKGMWZQAVANGDC-SFHVURJKSA-N 436.247 3.946 30 50 IHEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 9271628 TTZHPZAWMLJFIC-MRXNPFEDSA-N 440.412 3.677 30 50 IHEA N#Cc1c(N)nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)c(C#N)c1-c1ccc(F)cc1 20506456 GZPFRPWAHGWYJG-UHFFFAOYSA-N 448.439 3.852 30 50 IHEA COc1ccc(/N=C2\NC(=O)[C@@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 1312235 VHIROAOVXFYNOP-OAHLLOKOSA-N 434.315 3.706 30 50 IHEA C=CCn1c(Cn2nnc3ccccc32)nnc1SCC(=O)Nc1ccc(C)cc1C 2746811 JUYGDENSXZLHFR-UHFFFAOYSA-N 433.541 3.605 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(OC)cc2)cc1 8837776 WKYVIVZQDXXSTG-SFHVURJKSA-N 437.477 3.647 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1C 19358602 XHZVWFCIJALMSH-NRFANRHFSA-N 426.488 3.673 30 50 IHEA CC1(C)Cc2c(c(N3CCOCC3)nc3sc4c(SCCC#N)ncnc4c23)CO1 22525043 OZUILLYWTMTLCN-UHFFFAOYSA-N 441.582 3.933 30 50 IHEA C[C@@H](C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1)c1ccc(Cl)s1 754772707 JFFTXHVTLMJWAP-MRVPVSSYSA-N 433.736 3.644 30 50 IHEA C[C@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)C2=C(O)N[C@@H]1CCS(=O)(=O)C1 2082931207 LUFDBFJULSUKBP-NWDGAFQWSA-N 438.596 3.654 30 50 IHEA O=C(OCC#CCSc1nnc(-c2ccncc2)o1)c1ccc(Br)cc1 2235631 CJUNTPAJCVNNCC-UHFFFAOYSA-N 430.283 3.847 30 50 IHEA COc1cc(/C=N/O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 16195577 JPXWXDKHQGVTLP-CAOOACKPSA-N 428.182 3.595 30 50 IHEA C=CCN1C(=S)N(c2ccc(OCC)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(F)cc1 1114681 TTYDYLUSOHRGQH-IBGZPJMESA-N 427.501 3.741 30 50 IHEA COC(=O)C1=C(N)N(c2cccc([N+](=O)[O-])c2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccnc1 714562 BZXJXKJLFAYPTQ-LJQANCHMSA-N 448.479 3.580 30 50 IHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccccc2[N+](=O)[O-])cc1 856701 QYWQHIDCLMDJFD-OAQYLSRUSA-N 446.463 3.768 30 50 IHEA CCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@@H](C(=O)OC)[C@H](C)C2 4764462 FJJFLTUHASQRSS-XWRIVVANSA-N 441.524 3.650 30 50 IHEA N#Cc1cn(CC(=O)NCc2ccc(Cl)s2)c2ccc(Br)cc2c1=O 261396173 XICIGDRGKAWBHC-UHFFFAOYSA-N 436.718 3.667 30 50 IHEA N#Cc1cnn(-c2ccc(NC(=O)CN(Cc3ccccc3)Cc3ccccc3)cc2)c1N 1875256350 KWNOYHBGIAPUJT-UHFFFAOYSA-N 436.519 3.967 30 50 IHEA CC(C)CNc1ccc(S(=O)(=O)N2CCOCC2)cc1N[C@@H](C)c1cccc(C#N)c1 2325827755 POUVNEXQVRNELC-SFHVURJKSA-N 442.585 3.820 30 50 IHEA C=CCc1cc(/C=C2\C(=O)NC(=S)N(CC=C)C2=O)cc(OC)c1OCc1ccccc1 2995089 GUJBKFAYCVLUBA-XSFVSMFZSA-N 448.544 3.815 30 50 IHEA C=CCn1c(CN(C)Cc2ccc(OC)c(OC)c2OC)nnc1SCC(=C)Cl 12000291 VPOCBNSYTOTGAU-UHFFFAOYSA-N 438.981 3.967 30 50 IHEA Cc1cc(NC(=O)[C@H](OC(=O)[C@H](/N=C(/O)c2ccccc2)c2ccccc2)C(C)C)no1 328592445 KZGRDOUIPAWVCK-NHCUHLMSSA-N 435.480 4.235 30 50 IHEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C/c2ccc3c(c2)OCO3)C1=O 100641698 WQETXLPHXGAMSA-LICLKQGHSA-N 440.433 3.867 30 50 IHEA CC(=O)OC[C@@H](C)C1=C(O)C2=C(C(=O)C1=O)[C@@]1(C)CCCC(C)(C)[C@@H]1C[C@H]2OC(C)=O 1772820409 DPCAYMPTUWTOLE-GKYHZYSFSA-N 432.513 3.614 30 50 IHEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@H](C)NC(=O)c1ccccc1 2876911 XDHSCMWEILNTMT-INIZCTEOSA-N 436.537 3.939 30 50 IHEA COc1cc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2)cc(OC)c1OC(C)=O 1473724 BJKINJSFSHGXKF-UFFVCSGVSA-N 432.889 3.712 30 50 IHEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)c1 9559876 FTCFCYFBPCFZLK-KSSFIOAISA-N 437.492 3.725 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)c(F)c1 35880491 KJGLYLYLQUUUHQ-QOJFYFMMSA-N 435.879 3.655 30 50 IHEA CCOC(=O)C1=C(Nc2ccc(OC)cc2)S/C(=C\c2ccc(OC)c(O)c2)C1=O 6378647 MFCDGCWEUBMVHS-PDGQHHTCSA-N 427.478 3.953 30 50 IHEA COc1ccc(N/C(N)=N/c2nc(CSc3nc4ccccc4s3)cc(=O)[nH]2)cc1 18120904 VURAERUEFQROEA-UHFFFAOYSA-N 438.538 3.739 30 50 IHEA CCCCCOc1ccc(-c2n[nH]c(=O)cc2N/N=C/c2cc(O)c(O)c(OC)c2)cc1 43191054 IZGHIXAWVBZIFM-ZVHZXABRSA-N 438.484 3.872 30 50 IHEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 19884086 ZGAAVXGAZHIXFI-IBGZPJMESA-N 443.887 3.778 30 50 IHEA COc1cc(/C=N\Nc2nnc3c(n2)[nH]c2c(C)cccc23)cc(Br)c1O 32609465 PTUWPKPVHNBGAH-ZBKNUEDVSA-N 427.262 3.737 30 50 IHEA C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](CC(C)=C3C(=O)C=C(C)[C@H]31)OC(=O)[C@@]2(C)OC(=O)/C(C)=C/C 1848442106 MZEJRNQTOJWWBW-WOGKXULMSA-N 442.508 3.540 30 50 IHEA CCN(CC)c1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCN(C)C)cc1 19885357 OUWUZGQBEPLQNO-JOCHJYFZSA-N 439.531 3.812 30 50 IHEA COCCN1C(=O)/C(=C\c2cc3c(cc2OC)OCO3)SC1=Nc1ccc(OC)cc1 252327537 PJEDMAHLYJNDRC-YUUPNMBNSA-N 442.493 3.683 30 50 IHEA CCOc1ccc(CCNC(=O)CSc2nc(C)cc(COC)c2C#N)cc1OCC 719756 OESMUCAOTABBAZ-UHFFFAOYSA-N 443.569 3.657 30 50 IHEA CN(C[C@@H]1CCCN(CCc2ccccc2F)C1)C(=O)c1ccc(C#CC(C)(C)O)cc1 15067524 NUOGDASCMRWGCS-QFIPXVFZSA-N 436.571 3.975 30 50 IHEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)ccc1O 9560004 GDCUNHHAPUCVHZ-MAUKXSAKSA-N 437.492 3.812 30 50 IHEA C=CCn1c(SCC(=O)NCc2ccccc2)nnc1[C@H](C)NC(=O)c1ccccc1C 2861461 AAJMWNFIKWETCA-SFHVURJKSA-N 449.580 3.672 30 50 IHEA N#Cc1c(NC(=O)Cn2c(=O)oc3cc(Br)ccc32)sc2c1CCCC2 2867161 IXWNHTXQELPWPS-UHFFFAOYSA-N 432.299 3.808 30 50 IHEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Cl)cc1 20057184 RMDGNZFPKZPABY-GOSISDBHSA-N 444.827 3.691 30 50 IHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 95393471 XINGWACGNHAXMJ-OAQYLSRUSA-N 446.463 3.768 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sc(CC)cc2c1=O 8914531 PJLDMJDYDPFZBH-UHFFFAOYSA-N 430.511 3.845 30 50 IHEA O=C1CN(/N=C/c2cn(Cc3ccc(Cl)cc3Cl)nc2-c2ccccc2)C(=O)N1 22078911 PIMAFRQEIRPDAU-NUGSKGIGSA-N 428.279 3.791 30 50 IHEA C[Si](C)(C)CCC/N=C(/O)c1cc(S(=O)(=O)NC2CC2)ccc1Br 328597446 HIZNZZSXDAMKRF-UHFFFAOYSA-N 433.444 3.923 30 50 IHEA COC(=O)[C@@](NC(C)=O)(Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2)C(F)(F)F 2191722 GDXFIXJLQIASOB-ADLMAVQZSA-N 431.480 3.750 30 50 IHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(COc2ccc(OC)cc2)o1 2797400 CFQGDMPITUOIJW-OAQYLSRUSA-N 439.464 3.722 30 50 IHEA COc1cc(-c2nnc(S)n2/N=C/C=C/c2ccccc2[N+](=O)[O-])cc(OC)c1OC 17016429 NYQZJFZXVVICMT-BPZAUWNOSA-N 441.469 3.715 30 50 IHEA O=C(O)c1cc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)ccc1Cl 244633613 GFXHOXSPAONPJO-GFODJXLSSA-N 436.851 3.685 30 50 IHEA CCOCCN1C(=O)[C@H](CC(=O)NCc2ccccc2)S/C1=N\c1ccccc1F 1875253738 WTRFUHWCSWHFRR-NWIBBQCFSA-N 429.517 3.500 30 50 IHEA C[C@H](c1cccs1)N1C(=O)[C@@H](CC(=O)NCCCN(C)C)S/C1=N\c1ccccc1 1875260314 QKYJOTBEISJFHH-BWEIHUDISA-N 444.626 3.899 30 50 IHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Cl)OCO2 2775968 WXHKPNXFGUTCAE-FQEVSTJZSA-N 433.888 3.616 30 50 IHEA CCOC(=O)c1sc(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(C#N)c1C 2869596 XTDMSJJFEQHMRK-UHFFFAOYSA-N 442.522 3.810 30 50 IHEA COc1ccc(N/C(=N/S(=O)(=O)c2ccc(C)cc2)Nc2nc(C)cc(C)n2)cc1 18193159 BTVHRMODFOHMPV-UHFFFAOYSA-N 425.514 3.679 30 50 IHEA Cc1ccc(OCCOCCOc2ccc(Br)cc2/C=N\n2cnnc2)cc1 2884036 GWBQYLKHZJPVPY-CFRMEGHHSA-N 445.317 3.706 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccncc3)[C@H]2c2cccc(O)c2)cc1F 16731205 JXHVVESUJMJCJQ-NRFANRHFSA-N 434.423 3.713 30 50 IHEA CNC(=O)C[C@@H]1S/C(=N\c2ccccc2Cl)N(C[C@H](c2ccnn2C)C(C)C)C1=O 1875261589 KNYQAZMCCDOYKQ-QVOOWDNMSA-N 447.992 3.581 30 50 IHEA CC(C)c1ccc(OCC(=O)O/N=C(\N)c2ccc([N+](=O)[O-])cc2)c(Br)c1 6238932 GGEOJEVQMIGZLB-UHFFFAOYSA-N 436.262 3.723 30 50 IHEA C=CCOc1ccc(CN2CCO[C@H](CO)[C@H]2c2ccc(OC)c(OC)c2)cc1CC=C 1529189830 AEUSAURIMGDCGO-CLJLJLNGSA-N 439.552 3.932 30 50 IHEA O=C(c1ccc(C#CC2(O)CCCCC2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 8855112 NKJYSUYUXPFCBV-UHFFFAOYSA-N 433.508 3.604 30 50 IHEA C=CCc1cc(/C=C2/C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)N=C2O)cc(OCC)c1O 16266150 HPSRQYLOQFWERC-LICLKQGHSA-N 437.408 3.934 30 50 IHEA COc1cc(Br)c(C(=O)[C@@H]2O[C@@H]2c2cc(OC)c3c(c2)OCO3)cc1OC 253470782 DIANWQNLZSFANO-MJGOQNOKSA-N 437.242 3.526 30 50 IHEA Cc1cc(C2=NN/C(=N/CCc3ccccn3)SC2)c(C)n1Cc1ccc2c(c1)OCO2 726604493 UDESXDXRUMZODA-UHFFFAOYSA-N 447.564 3.916 30 50 IHEA CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@@]12C 253501585 JZPSRZBVUXAFOV-GOLUXMAOSA-N 426.509 3.504 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc(C)o1 4762032 KPOQPJDISKDIJW-MHALITNNSA-N 449.503 3.944 30 50 IHEA C#CCN(C(=O)C[C@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)C1CCCCC1 12039131 XZTYFCZCSTZPBY-AREMUKBSSA-N 438.543 3.950 30 50 IHEA Cc1noc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc4c(c3)OCO4)cc2)c1C 100506566 VHTCWLXZAXZTTO-KTKRTIGZSA-N 441.465 3.629 30 50 IHEA C=CCOc1c(Br)cc(CNc2ccc(S(N)(=O)=O)cc2)cc1OCC 2886365 ALVPQCNZVQXAAT-UHFFFAOYSA-N 441.347 3.672 30 50 IHEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 9046104 AOCLUJODJFGZMW-MRXNPFEDSA-N 425.397 3.973 30 50 IHEA CCC/N=C(C)/C(C(=O)OCC)=C(\NB(c1ccccc1)c1ccccc1)C(F)(F)F 225520133 VTENLSJMZBANBJ-GFHISFGTSA-N 430.279 3.632 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)nc2sc(C)c(C)c2c1=O 13685904 KRRXGPMLKXREGJ-UHFFFAOYSA-N 430.511 3.900 30 50 IHEA CC[C@@H](C(=O)Nc1cccc(C#N)c1)n1nc(-c2ccc(C)c(NC(C)=O)c2)ccc1=O 16647463 GLGJMWFLPAAUCY-QFIPXVFZSA-N 429.480 3.639 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2F)cc1 8996357 JSKNQZYIBNWABJ-NRFANRHFSA-N 435.455 3.699 30 50 IHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@H]2c2ccc(Br)cc2)cc1 9018948 NYFPJDQGJXZOKJ-SFHVURJKSA-N 430.298 3.718 30 50 IHEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 244673580 HRXVNXHYKQYBQN-IOKXVFATSA-N 437.839 3.895 30 50 IHEA CC(C)(O)C#Cc1ccc(C(=O)NCCN2Cc3ccccc3O[C@H](c3ccccc3)C2)o1 12031074 ACBIRMGVYNRQAS-VWLOTQADSA-N 444.531 3.768 30 50 IHEA CNC(=O)C[C@H]1S/C(=N\c2ccccc2Cl)N(C[C@H](c2ccnn2C)C(C)C)C1=O 1875261588 KNYQAZMCCDOYKQ-DCLBTOQESA-N 447.992 3.581 30 50 IHEA COc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O 861432 KEQIRXZPJAGGIQ-JLTOFOAXSA-N 447.915 3.744 30 50 IHEA biogenic COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 9179139 RDGIKSLAGIIRFW-JOCHJYFZSA-N 430.460 3.877 30 50 IHEA COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc(OC)c1OC(C)=O 217662887 ZMOPRUXYEWGUAU-OAHLLOKOSA-N 438.432 3.939 30 50 IHEA biogenic C[C@@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@@]23[C@H]2O[C@@]2(C)CC[C@H]13 253487717 ONGHYEJNIVIJGS-KJISOHJZSA-N 445.003 3.987 30 50 IHEA C[C@H](C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1)c1ccc(Cl)s1 754772708 JFFTXHVTLMJWAP-QMMMGPOBSA-N 433.736 3.644 30 50 IHEA C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1Br 9310939 INJGVWQAHJSIMD-LFIBNONCSA-N 441.281 3.989 30 50 IHEA C=C(C)Cn1nc(C)c(CCC(=O)N(CCOC)C[C@@H]2CCCN3CCCC[C@H]23)c1C 409414347 PJYXOKZJPVWOKW-LADGPHEKSA-N 430.637 3.748 30 50 IHEA biogenic CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cc([N+](=O)[O-])ccc2Cl)C2=C(CCCC2=O)N1 1213236 XKHALFCTYDREBZ-VBKZILBWSA-N 446.887 3.938 30 50 IHEA C[C@@H]1Oc2ccccc2C=C1[C@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCCN(C)C 13131053 ASUQNNFOHVBDDZ-SBUREZEXSA-N 432.520 3.708 30 50 IHEA CN(C)c1ccc(/C=N/N=C2/NC(=O)[C@H](Cc3ccc(Br)cc3)S2)cc1 15659967 UCYFFNTUWYLVPT-RHLNUJDMSA-N 431.359 3.679 30 50 IHEA O=C1C[C@@H](c2cc3ccccc3[nH]c2=O)c2c(ccc3c2O/C(=C/c2cccnc2)C3=O)O1 218105392 SGUWTZJDZZNNBV-GVLJNOETSA-N 436.423 3.980 30 50 IHEA biogenic CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]5(C)[C@@H]4[C@H](O)C[C@]32/C=N/O)OCCO6)OCCO1 253499811 OQYPQCQNRCWUEG-CEEJBBMDSA-N 449.588 3.562 30 50 IHEA biogenic COc1ccc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 708820 LHRKKMBWLJUNJS-ZHRRBRCNSA-N 441.524 3.727 30 50 IHEA biogenic COC(=O)COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)ccc1OC 217845549 DHKLBHUBWUKMDA-OAHLLOKOSA-N 438.432 3.557 30 50 IHEA biogenic COc1cc(C)cc(CCN=C(NCc2ccccc2)N2CC[C@@H](Nc3ncccn3)C2)c1 1875344637 NWGMGADTPIJTIE-HSZRJFAPSA-N 444.583 3.668 30 50 IHEA CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@@]2(NC(=O)c1ccco1)C(F)(F)F 2387269 VLHKJRRQXCXNNE-HXUWFJFHSA-N 436.386 3.589 30 50 IHEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 19883563 CFEDRUSYLITBQO-QFIPXVFZSA-N 438.524 3.542 30 50 IHEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1C 24116216 TWCDIBIAXFFIMR-QFIPXVFZSA-N 438.499 3.839 30 50 IHEA CC(C)c1ccc(-n2cnnc2SCC(=O)N2CCO[C@@H](c3cccc(C#N)c3)C2)cc1 762391469 SMHRGIUZVNUKHJ-JOCHJYFZSA-N 447.564 3.955 30 50 IHEA COc1ccc(NC(=O)CC[C@H]2CCCN(C(=O)C3=CC(=O)CC(C)(C)O3)C2)cc1Cl 12748245 AGKZWVBCTZSDJI-OAHLLOKOSA-N 448.947 3.958 30 50 IHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 9240831 DUBJMENTPIGOGO-HXUWFJFHSA-N 433.395 3.907 30 50 IHEA COc1ccc(S(=O)(=O)N/N=C\c2ccc(OCc3ccccc3F)cc2)c(OC)c1 32577081 BXVSJFGHVAGRHT-OYKKKHCWSA-N 444.484 3.734 30 50 IHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCO)[C@@H]2c2ccc(Br)cc2)cc1 9018947 NYFPJDQGJXZOKJ-GOSISDBHSA-N 430.298 3.718 30 50 IHEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1C 19358598 RKNVEBPOTFZIDW-JOCHJYFZSA-N 438.499 3.839 30 50 IHEA C=CCOc1ccccc1CN[C@H]1C[C@@H](C(=O)NCC)N(Cc2ccccc2Cl)C1 39557615 AJDXJNATGDAVBA-UNMCSNQZSA-N 427.976 3.774 30 50 IHEA O=C1CCCC2=C1[C@H](c1ccc(F)cc1)CC(=O)N2Nc1cc(=O)[nH]nc1-c1ccccc1 12376894 NTGOLODAISGWAY-SFHVURJKSA-N 444.466 3.926 30 50 IHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccc(F)c1)c1ccc2c(c1)OCO2 15934943 RIABCOGFXOTQEE-OAQYLSRUSA-N 432.407 3.728 30 50 IHEA CCCCCCCCn1c(Sc2nc3ccccc3[nH]2)nc2c1c(=O)[nH]c(=O)n2C 50704973 LQMMJPIPGXAMJW-UHFFFAOYSA-N 426.546 3.811 30 50 IHEA COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(C)cc1 169620843 QYYFJCSVYHKMBF-BAGYTPMASA-N 444.487 3.992 30 50 IHEA C=CCn1c(CC(=O)Nc2ccccc2C)nnc1SCC(=O)Nc1ccccc1F 2877089 XXGXSDWECWTASF-UHFFFAOYSA-N 439.516 3.824 30 50 IHEA C=CCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OC)nnc1-c1cccnc1 19638679 ZRWMASUFDLURTR-UHFFFAOYSA-N 443.554 3.667 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3cccs3)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 95201968 VRJLBKZUTZGPAS-ZUOKHONESA-N 440.477 3.897 30 50 IHEA CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OCC)ccc1OCC 1103329 KTNSSMKOXFBNCN-LJQANCHMSA-N 429.513 3.974 30 50 IHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc(OC)c(OC)c1 8926856 FVJZIVGHQMIIPO-FQEVSTJZSA-N 445.899 3.972 30 50 IHEA C#Cc1ccc(CN2CCC(Oc3ccc(C(=O)NCCOC)cc3Cl)CC2)cc1 12299993 QSALTVMBXQISJM-UHFFFAOYSA-N 426.944 3.741 30 50 IHEA COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(C(C)C)cc2)cc1OC 17095898 SYJWDCOASWJDFH-QRVIBDJDSA-N 428.514 3.530 30 50 IHEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nnc(SCC)s3)nc21 8809760 KEZRFLGQWKCGOF-UHFFFAOYSA-N 443.583 3.860 30 50 IHEA Cc1nnc(-c2cccc(NC(=O)C3CCN(C(=O)C#Cc4ccccc4)CC3)c2)s1 12571899 XQXAXYIKGXJHIU-UHFFFAOYSA-N 430.533 3.742 30 50 IHEA C=CCn1c(SCC(=O)N2CCc3ccccc3C2)nc2sc(CC)cc2c1=O 641597 XMBPYZLCBIKSFW-UHFFFAOYSA-N 425.579 3.883 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C(=O)OC)cc1 2776007 ZFIAVHXRZKANMJ-HXUWFJFHSA-N 429.538 3.737 30 50 IHEA C=CCN1C(=O)/C(=C/c2c(NCc3ccccc3)nc3ccccn3c2=O)SC1=S 26965183 LLINDGUNXDUNOB-LGMDPLHJSA-N 434.546 3.694 30 50 IHEA CC(=O)OC[C@@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 254877138 DTAHVNJOQVGRGJ-VQCHMSJISA-N 432.557 3.744 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1I 676853 HTHUZXXKFWUPFA-QGZVFWFLSA-N 437.277 3.822 30 50 IHEA N#C[C@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)NC12CCCCC2 2332634 FGWABJMKANXOCG-QHCPKHFHSA-N 441.579 3.722 30 50 IHEA CN(C)/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@H](O)c1ccc(Cl)c(Cl)c1 5316116 CXGNOUWWRIYXFJ-XMSCMFJESA-N 436.255 3.550 30 50 IHEA CCc1ccccc1/N=C1\S[C@H](CC(=O)Nc2cnccn2)C(=O)N1[C@@H]1C[C@H]1C1CC1 1875262959 AHUDKAXHNMWPLJ-AZEAWHQZSA-N 435.553 3.798 30 50 IHEA C#CCCC1(CCC(=O)NC[C@@H]2CCC3(CCN(C(=O)OC(C)(C)C)CC3)CO2)N=N1 2325894869 VDMHTLGAQAYQOT-SFHVURJKSA-N 432.565 3.655 30 50 IHEA C[C@@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(O)c3)ccc2O1 15837155 SOXGLHRVEKFJKA-CMJOXMDJSA-N 442.471 3.889 30 50 IHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)cc1 19209004 BJCGBGZBKSPAEL-QHCPKHFHSA-N 434.536 3.604 30 50 IHEA COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 19760604 UGNSBCMBXJAMMP-AOMKIAJQSA-N 441.524 3.727 30 50 IHEA COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1 1109493 GYNRRXBYAWRAFE-GOSISDBHSA-N 426.450 3.845 30 50 IHEA CCOc1c(Br)cc(/C=N/NS(=O)(=O)c2ccc(CC)cc2)cc1OC 20212377 UAOGVRFPOWLAMG-UDWIEESQSA-N 441.347 3.731 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1 35079473 OKVQXVAYKDDNCZ-NGVQZCTJSA-N 429.488 3.780 30 50 IHEA C=CCn1c(CN(C)Cc2cccn2-c2nccs2)nnc1SC[C@@H]1CCCO1 14974833 AMRKKCNHKQBTPQ-KRWDZBQOSA-N 430.603 3.614 30 50 IHEA COc1ccccc1N1C(=O)C(N)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 1848444131 OEOYRRLGGDLZDI-JOCHJYFZSA-N 429.432 3.787 30 50 IHEA Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@@H]1c1cccnc1 9067610 GHKDGPYLYOVATO-JOCHJYFZSA-N 437.540 3.565 30 50 IHEA biogenic COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)cc1OC 9559901 MRNHLPXPLCZRBO-SJORKVTESA-N 437.492 3.725 30 50 IHEA Cc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)[C@@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)cc1 12447570 ZKCIZRUNBYAAHG-HKQJZWTQSA-N 434.499 3.636 30 50 IHEA Cc1ccc[n+](C/C(=N\Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc2)c1 104263933 KUDZHCHKEMEYQN-ZBJSNUHESA-N 437.392 3.524 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1153675 FXKZDQJAWOHRKK-LJQANCHMSA-N 446.419 3.566 30 50 IHEA COc1cccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@H]2c2cccc([N+](=O)[O-])c2)c1 8743837 CNQZLKFXYZUREI-FQEVSTJZSA-N 431.404 3.781 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccs1 13482834 NYELOHXUYPMYHA-ZINOCKGTSA-N 429.538 3.847 30 50 IHEA C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1/SC(=S)N(Cc2ccco2)C1=O 16247797 KCOHMOMHJWABRB-MHWRWJLKSA-N 438.534 3.595 30 50 IHEA C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1 16448586 ZTZDSYUATFIHHR-UHFFFAOYSA-N 449.532 3.964 30 50 IHEA N#Cc1cc(NC(=O)CCN2C(=O)c3ccccc3S2(=O)=O)ccc1Oc1ccccc1 1875263439 IRYMTLHQYSMZGG-UHFFFAOYSA-N 447.472 3.524 30 50 IHEA C/C(=N/NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)C2CC2)c1 1217218 AAJCFYHVPWYKSN-MTJSOVHGSA-N 436.331 3.500 30 50 IHEA CC(C)(C)C1=NN(C(=O)[C@@H](O)c2ccccc2)[C@@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1 12381347 BTVWJUMBRVINOZ-WFASDCNBSA-N 444.347 3.876 30 50 IHEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1[N+](=O)[O-] 19794362 FBJZPWFYXWMMRZ-SFHVURJKSA-N 444.827 3.691 30 50 IHEA O=C(O)COc1ccccc1C=NN1CCN(C2c3ccccc3-c3ccccc32)CC1 239184836 RBNPBCKKOTUXGL-UHFFFAOYSA-N 427.504 3.872 30 50 IHEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nncs2)cc1OC 624373 HKDLXRAJPWSUJA-SFHVURJKSA-N 437.477 3.647 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(OC)c1OC 2927196 ZQERAKJIBGOXPL-HXUWFJFHSA-N 431.554 3.968 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(Cl)cc1 33936444 XVEGRUSQXQAACN-QHLBDZCJSA-N 431.916 3.906 30 50 IHEA CCCCC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(F)c(B2OC(C)(C)C(C)(C)O2)c1 169746542 PNCWXQQEKHXUIE-UHFFFAOYSA-N 432.150 3.797 30 50 IHEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@@H](c3cccnc3)CC(=O)O4)C2=O)cc1 263585949 OCOQEXQGVFQJPQ-HDOAHBKWSA-N 427.412 3.925 30 50 IHEA biogenic COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 9241324 LVMUUWQADQFCCW-SFHVURJKSA-N 430.844 3.863 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1 34902870 JJODYIVJJCBWJV-OGZLKCIRSA-N 425.525 3.950 30 50 IHEA C[C@H]1C[C@H](N(C)c2ncnn3c(Br)ccc23)CCN1Cc1cccc(C#N)c1 1875381113 KNWGJYRPGJWBGS-MAUKXSAKSA-N 439.361 3.853 30 50 IHEA CCOC(=O)c1ccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)cc1 244874948 XJZVAJBZILSCMI-DVBWKPSCSA-N 430.460 3.510 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OC)cc1 229942045 BPOSQZXVLJVTMY-YEEBJNCVSA-N 441.524 3.650 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C 169693472 PBXIKDOGPGSDNF-LMOYHYAASA-N 425.525 3.950 30 50 IHEA CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)C3=CC[C@@]12C 257358154 RXVCRWOAAHYCJZ-QAZRZVNRSA-N 440.536 3.847 30 50 IHEA Cc1cccc(NC(=O)CN2C(=O)/C(=N\Nc3ccccc3[N+](=O)[O-])c3ccccc32)c1 13550239 DVOKUPKHVNUUFK-ROMGYVFFSA-N 429.436 3.705 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(F)cc1 20081823 PZSSSLBUZBKEQM-NRFANRHFSA-N 426.488 3.754 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)cc1C 8920536 HWFCBLOEOOGUHS-FQEVSTJZSA-N 428.916 3.797 30 50 IHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 16731131 PTTDJOWWRLVWMH-IBGZPJMESA-N 428.416 3.657 30 50 IHEA Cc1nn(-c2ccccc2)c2c1C[C@@](C#N)(c1nc3ccccc3c(=O)[nH]1)[C@@H]1CCCCN21 229435453 YMNHSGMLOJCUGP-NVQXNPDNSA-N 436.519 3.794 30 50 IHEA COc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)c(OC)c1 9559918 OOTWJIOKBQQSSH-CRAIPNDOSA-N 437.492 3.725 30 50 IHEA Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1ccncc1 13569862 ZQQQAMOKGLXOSW-QFIPXVFZSA-N 437.540 3.565 30 50 IHEA CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1/C=N/Nc1c(F)cc(C(=O)NC2CC2)cc1F 1875263628 NSWRENSTLANBDZ-NUTQHHJPSA-N 444.429 3.899 30 50 IHEA N=C(N/N=C/c1ccccc1F)S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 830238 GIRNHMIRISEXPA-GTQIFZCBSA-N 449.305 3.512 30 50 IHEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccco2)nc1C 9333861 ZGXREWNPPLHHFW-CQSZACIVSA-N 428.422 3.597 30 50 IHEA CC[C@H](C)c1ccc(S(=O)(=O)N/N=C/c2c[nH]nc2-c2ccc(OC)c(OC)c2)cc1 19636473 PDLODJIEBNIYDG-BGHCKBSUSA-N 442.541 3.920 30 50 IHEA C=CCn1cc[n+](-c2nc3ccccc3nc2N=[S@](=O)(O)c2cc(F)ccc2F)c1 334156940 TWQVAUCRDCGFGV-UHFFFAOYSA-O 428.444 3.804 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccc(F)c1 19633801 SWNBIJGPZMNYEY-LPLGYCIKSA-N 441.499 3.925 30 50 IHEA CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)C3=CC[C@]21C 257356983 LLGOOEUGJKRNNG-JQWZDJGRSA-N 428.525 3.873 30 50 IHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)c(O)c1 2784286 ZHSRUSMLCHYICW-OAQYLSRUSA-N 429.513 3.585 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2ccc(O)c(OC)c2)cc1 9068298 CVUSWDABROVLAF-QFIPXVFZSA-N 446.459 3.583 30 50 IHEA C=CCn1c(SCC(=O)Nc2sc(C)cc2C(=O)OCC)nnc1-c1ccncc1 19638684 KJCGNTIBEMTFTC-UHFFFAOYSA-N 443.554 3.804 30 50 IHEA C=CCN1C(=O)C(=O)N(C/C(O)=N/[C@H](Cc2ccccc2C(F)(F)F)C(C)(C)C)C1=O 328594007 HTKMSTBPAJMBGM-OAHLLOKOSA-N 439.434 3.596 30 50 IHEA C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1ccc(C)cc1 2849190 MUUFSKOOYBOSSS-UHFFFAOYSA-N 439.516 3.572 30 50 IHEA CCNC(=S)N/N=C/c1cc(Br)ccc1OC(=O)/C=C/c1ccccc1 2521704 JZLSGFRXPBVJPK-FOEFPTFZSA-N 432.343 3.886 30 50 IHEA C=CCn1nc(C(=O)N(C)C)c2c1CC[C@H](N(C)Cc1nc(-c3ccccc3)cs1)C2 14536036 LXIOXPIMRNFOQD-SFHVURJKSA-N 435.597 3.884 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1C 1461051 PBXIKDOGPGSDNF-VDKWYEAUSA-N 425.525 3.950 30 50 IHEA CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2ccc(F)cc2F)o1 15074906 JZNGJAPWVQPMSW-SFHVURJKSA-N 425.435 3.673 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C 33834313 PBXIKDOGPGSDNF-OGZLKCIRSA-N 425.525 3.950 30 50 IHEA COCCNc1ccc(/C(O)=N/C[C@H](NCc2ccccc2)C(F)(F)F)cc1[N+](=O)[O-] 328592384 QHKBTAIRJSMLRX-SFHVURJKSA-N 440.422 3.678 30 50 IHEA CC[C@H](CN1C(=O)[C@@H](CC(=O)NCc2ccccc2)S/C1=N\c1ccccc1F)OC 1875259896 NULHZPWFWVSLFS-FLXBAFFYSA-N 443.544 3.889 30 50 IHEA Cc1nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[nH]c(=O)c1Cc1ccccc1 11905577 NYGFFDYYTWGUBC-UHFFFAOYSA-N 436.562 3.822 30 50 IHEA O=C(O)COc1ccccc1[C@@H]1CC(=O)Oc2ccc3c(c21)O/C(=C\c1ccco1)C3=O 253414961 ZEUJSZSSTGVSDP-WSLMLHKMSA-N 432.384 3.800 30 50 IHEA biogenic CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@H]1c1ccccc1[N+](=O)[O-] 19787387 PSNYJOBKLQGMBG-WOOPDLCSSA-N 449.507 3.915 30 50 IHEA C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F 55344365 RVNKIVNQTOPOEO-HXUWFJFHSA-N 449.517 3.909 30 50 IHEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1ccccc1Cl)C2 14755775 IAMGAXCHKGCZIM-KRWDZBQOSA-N 431.005 3.559 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC 33851331 DAIJOSSJNOMPFD-QWUQOBSTSA-N 441.524 3.650 30 50 IHEA C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1cccc(C)c1 1120623 NVPOWNCLNPFPRT-UHFFFAOYSA-N 433.581 3.880 30 50 IHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 1203738 ZHRONQWFOSFDES-UTKZUKDTSA-N 440.496 3.921 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)cc1C 8996986 CJIAFTXHPSBZPH-QFIPXVFZSA-N 438.524 3.542 30 50 IHEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](N(C)Cc1nc3ccccc3s1)C2 14753270 CVBSOULCVRPCQO-KRWDZBQOSA-N 435.597 3.904 30 50 IHEA COc1cc([C@@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O 815992 FGJPPBSBUSHNKV-HSZRJFAPSA-N 438.524 3.601 30 50 IHEA O=C(O)c1cccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)c1 12275792 WPNJRXRXHYBARM-GFMRDNFCSA-N 429.392 3.512 30 50 IHEA C=C(C)C(=O)OCCOc1ccc(/C=N\N=c2/sc3ccccc3n2C)cc1OC 4774168 RNPYQIUMSQHJTO-BLVMGTRKSA-N 425.510 3.681 30 50 IHEA COC(=O)C1=C(O)[C@H](C(=O)OC)[C@@H](c2ccccc2)C(C#N)(C#N)[C@H]1c1ccc(C)cc1 230001156 YHNAOFDLFSVMGF-NRSPTQNISA-N 430.460 3.684 30 50 IHEA C[C@@H]1CC(C)(C)CN1S(=O)(=O)c1ccc2[nH]c(=NCCc3ccc(C#N)cc3)ccc2c1 1875350453 NPAYKCNQICROJD-GOSISDBHSA-N 448.592 3.992 30 50 IHEA N#Cc1c(NC(=S)N[C@@H](NC(=O)CF)C(Cl)(Cl)Cl)sc2c1CCCC2 16790464 YGDZEMHRYUAFSG-GFCCVEGCSA-N 443.784 3.567 30 50 IHEA COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2nnc(C)s2)cc1OC 2480232 RJSMGXPFAZSOBL-MRXNPFEDSA-N 443.506 3.708 30 50 IHEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccco2)cc1 15961979 LKHLGOWMYMBTMJ-NRFANRHFSA-N 433.464 3.710 30 50 IHEA O=C(C[C@@H]1S/C(=N/c2ccc3ccccc3c2)N(CCOCC2CC2)C1=O)NC1CC1 1875256638 MFPZBEAQCPZUNP-LRJXLTTPSA-N 437.565 3.867 30 50 IHEA C=C(Cl)Cn1c(=O)c(CNCCc2nc3ccccc3[nH]2)cc2cc3c(cc21)OCO3 39490201 FTSGRGSVTLZSCX-UHFFFAOYSA-N 436.899 3.691 30 50 IHEA 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([N+](=O)[O-])ccc2Cl)o1 252428489 HRXVNXHYKQYBQN-OMQABGJUSA-N 437.839 3.895 30 50 IHEA O=C(NCC#Cc1ccc(C(F)(F)F)cc1)[C@@H]1C[C@H]2CCCC[C@H]2N1c1ncccn1 253369956 KNFCDTPRASSALT-RLLQIKCJSA-N 428.458 3.801 30 50 IHEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2cc3ccccc3s2)c1 1875350133 BUKSDUBEUMHXQT-UHFFFAOYSA-N 435.324 3.583 30 50 IHEA C=C(C)Cn1c(SCC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CCC3 1113728 SQOYTBONANZXSE-UHFFFAOYSA-N 425.579 3.931 30 50 IHEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1 15973632 FYBMPRSAOAXPTO-JOCHJYFZSA-N 446.507 3.734 30 50 IHEA O=C(O)C[C@H]1S/C(=N/N=C/c2ccc(OCc3cccc4ccccc34)cc2)NC1=O 16115383 LAOVFDAOEUMTBO-FINLKQIMSA-N 433.489 3.815 30 50 IHEA N#Cc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 245247578 WJEDZALXCNGPBU-VSKRKVRLSA-N 440.415 3.518 30 50 IHEA CCOC(=O)c1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc3c(c2)OCCO3)cc1 3356863 HEBZVZXPIBDCKH-UHFFFAOYSA-N 446.463 3.664 30 50 IHEA O=C(N[C@@H](N/C(S)=N/c1ccccc1C(=O)O)C(Cl)(Cl)Cl)c1ccco1 8686883 OQBWQDBANSEVKC-ZDUSSCGKSA-N 436.704 3.611 30 50 IHEA CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@H](OC(C)=O)C[C@]12C 253500093 VWUYCCFTZNMQOR-RGLMCZGFSA-N 444.499 3.597 30 50 IHEA biogenic O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@@H]12)Oc1cccc(C(F)(F)F)c1 15320303 GDFLYRPSKIETNA-BBRMVZONSA-N 436.452 3.524 30 50 IHEA CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](OC(C)=O)C[C@]12C 253501584 JZPSRZBVUXAFOV-DAVHQJNUSA-N 426.509 3.504 30 50 IHEA CCCCS(=O)(=O)N1CCC(C(O)=Nc2cc(Cl)cnc2Br)CC1 328595119 LHBGYXRHWFSFPI-UHFFFAOYSA-N 438.775 3.927 30 50 IHEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 20057098 JUWWZFRWUOKJRO-SFHVURJKSA-N 444.827 3.691 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C 33834315 PBXIKDOGPGSDNF-HPTYEUTDSA-N 425.525 3.950 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC 33851333 DAIJOSSJNOMPFD-DHXFQYHUSA-N 441.524 3.650 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccccc1 217604288 PHJIJJYJMRWNHP-CDHQVMDDSA-N 437.517 3.682 30 50 IHEA Cc1cc(C)c(/N=C2\S[C@H](CC(=O)Nc3cnccn3)C(=O)N2C2CC2)c(Cl)c1 1875252141 KYOKNCIRUATJAV-WZGVVIIOSA-N 429.933 3.870 30 50 IHEA C#C[C@](C)(CC)NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(OC)c(OC)c3)nc12 1421820 FCGVDUNZDIMTRL-OAQYLSRUSA-N 446.429 3.964 30 50 IHEA C[C@@]1(CN2C(=O)[C@@H](CC(=O)NC3CC3)S/C2=N/c2ccc(F)c(Cl)c2)CCCO1 1875265280 LNSRJUSHZWQBGC-GIISTYOJSA-N 439.940 3.648 30 50 IHEA N#Cc1nc(-c2cccc3ccccc23)oc1N1CCN(S(=O)(=O)c2ccccc2)CC1 2050024835 CBXKCTSQLVYWIR-UHFFFAOYSA-N 444.516 3.877 30 50 IHEA COc1cccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC 8744124 CIWWOIIKMRNQIJ-OAQYLSRUSA-N 438.524 3.542 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@H](C)NC(=O)c1ccc(F)cc1 12384016 FUDFDOMIZSFJAH-HNNXBMFYSA-N 439.516 3.825 30 50 IHEA COc1cc([C@@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)ccc1OCC#N 16382352 QVZHVBXLJRAMJW-IBGZPJMESA-N 442.928 3.682 30 50 IHEA CC1(C)OB(c2ccc(C#Cc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)OC1(C)C 169745853 QJTLCFKOLMALPJ-UHFFFAOYSA-N 430.162 3.685 30 50 IHEA in-vitro COc1ccc(OC)c([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c1 9559927 HFELAMOWANQNQS-YJBOKZPZSA-N 437.492 3.725 30 50 IHEA CCOc1cc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1O 674226 IKWRILOFAAQNAW-LJQANCHMSA-N 430.457 3.619 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC(C)=O)c(OC)c1 687128 XYGMOSFUBXCWFN-OAQYLSRUSA-N 427.497 3.788 30 50 IHEA CCOC(=O)c1sc(NC(=O)CSc2nnc(-c3ccccc3)o2)c(C#N)c1C 2140636 GRJHFGPGFQDLBF-UHFFFAOYSA-N 428.495 3.886 30 50 IHEA COc1cc(OC)c(OC)cc1/C=N/n1c(S)nnc1-c1ccccc1Br 16995379 GNOHDEFTEVUCSV-KEBDBYFISA-N 449.330 3.904 30 50 IHEA Cc1ccc(-n2nc(CCCNC(=O)NC[C@@H](C)Oc3ccccc3C)c(C#N)c2N)cc1 478498073 QQGGEVOENIGFAP-LJQANCHMSA-N 446.555 3.642 30 50 IHEA C#CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OCC)C2=O)cc1Cl 6228160 BTKFEBFMBMMLRM-RSYJBZMQSA-N 428.293 3.993 30 50 IHEA O=C(O)C[C@@H]1S/C(=N/N=C/c2ccc(OCc3cccc4ccccc34)cc2)NC1=O 16115381 LAOVFDAOEUMTBO-AFEQLLIESA-N 433.489 3.815 30 50 IHEA C=CCN(CC=C)C(=O)c1cc(NC(=O)COC)cc2ncn(Cc3ccc(F)cc3)c12 11789540 BZKROIRWZRHMBE-UHFFFAOYSA-N 436.487 3.623 30 50 IHEA CCOc1ccc(CCNS(=O)(=O)c2nc(C)c(Cl)c(C)c2C#N)cc1OCC 12412197 BPXTXQYXAQIHMH-UHFFFAOYSA-N 437.949 3.542 30 50 IHEA COc1cc([C@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1O 19781555 QXIVPGCTJBOJNY-NRFANRHFSA-N 427.497 3.863 30 50 IHEA CC(C)(C)OC(=O)N1CC[C@H](COc2cnc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 169794109 AMZFPYJLHWLHGE-AWEZNQCLSA-N 438.761 3.670 30 50 IHEA in-vitro COC(=O)[C@](NC(=O)c1ccco1)(Nc1sc2c(c1C#N)CC[C@H](C)C2)C(F)(F)F 2191775 SOXHNLBSXAJLRC-YPMLDQLKSA-N 441.431 3.611 30 50 IHEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1 20135703 HMHNDEIAMMKEAN-OAQYLSRUSA-N 437.496 3.905 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc2c(cc1Br)OCO2 626347 PVFXTYRYNXSUOW-SFHVURJKSA-N 448.313 3.955 30 50 IHEA C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1 2838702 GRLDYMSBFLNPDD-UHFFFAOYSA-N 449.532 3.680 30 50 IHEA O=C1CCCC2=C1[C@](NC(=O)c1ccccc1F)(C(F)(F)F)C(=O)N2Cc1ccccc1 2863531 YFKIDVREJVMMSK-JOCHJYFZSA-N 446.400 3.906 30 50 IHEA C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@H]3c3cccc(O)c3)ccc2O1 15837157 SOXGLHRVEKFJKA-WNSKOXEYSA-N 442.471 3.889 30 50 IHEA O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)ccc1Cl 104315125 GFXHOXSPAONPJO-NXJLWYSUSA-N 436.851 3.685 30 50 IHEA C=CCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)NCCC(C)(C)O)ccc1Cl 170599429 BGSYTBPKJMCJPC-UHFFFAOYSA-N 436.961 3.612 30 50 IHEA Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)cc1 2979164 JWJQEKBVWFAQKS-HYARGMPZSA-N 425.466 3.795 30 50 IHEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@H]2c2ccco2)nc1C 8779353 VEFORPUHRAKRTO-CQSZACIVSA-N 428.422 3.515 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1OC 2775544 MTJWJGLITXZAIB-NRFANRHFSA-N 431.554 3.968 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@H]12)Oc1cccc(Cl)c1Cl 36034658 RYOUXWVIBJZOIC-TZMCWYRMSA-N 437.345 3.812 30 50 IHEA COc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3ccc(Br)cc3)S2)cc1OC 1187941 GZMYAUDXSIUYHY-LASGFXPTSA-N 448.342 3.631 30 50 IHEA C=CCNC(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 2953618 PJSVUBQSTJENPB-UHFFFAOYSA-N 432.851 3.856 30 50 IHEA C=CCn1nc(C(=O)N(C)C)c2c1CC[C@@H](N(C)Cc1nc(-c3ccccc3)cs1)C2 14536035 LXIOXPIMRNFOQD-GOSISDBHSA-N 435.597 3.884 30 50 IHEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc([N+](=O)[O-])c1O 19631444 ZIQMAORRANWURA-XJKSGUPXSA-N 440.427 3.843 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(OCC)cc1 19634043 FRSIDGJIMUSBHC-ZKYUUJBMSA-N 441.524 3.652 30 50 IHEA CCN=c1nc(N/N=C/c2c(O)ccc3ccccc23)[nH]c(Nc2ccc([N+](=O)[O-])cc2)n1 334160769 MCLLXFOUFSFPOF-ZMOGYAJESA-N 444.455 3.682 30 50 IHEA CCn1cc(C(=O)N2CCCN(c3ccccc3C#N)CC2)c(=O)c2cc(Cl)ccc21 476903644 OLVHERFZOUIJIV-UHFFFAOYSA-N 434.927 3.899 30 50 IHEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@H]2C(=O)N1N=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 244673579 HRXVNXHYKQYBQN-GFODJXLSSA-N 437.839 3.895 30 50 IHEA COc1cc([C@H]2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O 815993 FGJPPBSBUSHNKV-QHCPKHFHSA-N 438.524 3.601 30 50 IHEA COc1cc(C(=O)O/N=C2\CCCc3c2ccc(OC)c3[N+](=O)[O-])cc(OC)c1OC 13468502 LFIRTRQMMKUPNZ-PXLXIMEGSA-N 430.413 3.527 30 50 IHEA COC(=O)[C@@](O)(c1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1)C(F)(F)F 3666764 ULFIQYSSCLNWRW-INIZCTEOSA-N 443.246 3.557 30 50 IHEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccnc2)cc1C 8897581 UGKKUKRGCJUFBB-JOCHJYFZSA-N 437.540 3.709 30 50 IHEA Cn1c2c(c(=O)[nH]c1=O)[C@@H](c1cccc(Cl)c1Cl)C1=C(N2)c2ccccc2C1=O 18322763 LOCIOMYTTYQZRC-ZDUSSCGKSA-N 426.259 3.545 30 50 IHEA biogenic CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F 169693366 KDXHMEZVUDMKTE-STJTYLQHSA-N 429.488 3.780 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@H]12)Oc1cc(Cl)ccc1Cl 12428506 BSJGCPRSXNOXIC-SWLSCSKDSA-N 437.345 3.812 30 50 IHEA N#Cc1c(NC(=S)N[C@H](NC(=O)CF)C(Cl)(Cl)Cl)sc2c1CCCC2 16790462 YGDZEMHRYUAFSG-LBPRGKRZSA-N 443.784 3.567 30 50 IHEA COc1ccc(N2C(=O)C[C@H](SC(=N)N/N=C(\C)c3ccc(Cl)cc3)C2=O)cc1 95349891 JQCCYWYCKYDNNY-FZJZADEZSA-N 430.917 3.662 30 50 IHEA COc1ccc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 95483557 LHRKKMBWLJUNJS-OPAMFIHVSA-N 441.524 3.727 30 50 IHEA biogenic CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 253534420 IASNEQDWRXBECK-DDTKIYCKSA-N 430.541 3.952 30 50 IHEA biogenic N#Cc1cccnc1Oc1ccccc1NC(=O)C(=O)Nc1cnn(Cc2ccccc2)c1 475702320 OMEQYCQTLJLRMM-UHFFFAOYSA-N 438.447 3.568 30 50 IHEA Cc1ccc(C(=O)N=S2(=O)C[C@H]3C[C@@H](CN(C(=O)[C@H]4CCC(C)(C)C4)C3)C2)cc1C#N 2332238434 VBNFCHCNZVCPLD-BJLQDIEVSA-N 441.597 3.780 30 50 IHEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccnc2)ccc1OC(C)C 13451518 PIBHIYMDOAOOAH-QFIPXVFZSA-N 437.540 3.707 30 50 IHEA O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 239121048 JEVSHMCMAQZPOA-BECHRVIWSA-N 443.459 3.561 30 50 IHEA CCN1[C@H](c2ccc(Cl)cc2)[C@H](CNCc2cc(C#CCO)cs2)C[C@]1(C)CO 249693967 OKQCSMCIFVFMKB-WWPVKYPJSA-N 433.017 3.669 30 50 IHEA C=CCN(c1ccc(C(=O)Nc2sc3c(c2C(=O)OC)CCCC3)cc1)S(C)(=O)=O 2876541 KITXKMZSKPPXSD-UHFFFAOYSA-N 448.566 3.618 30 50 IHEA N#Cc1cc(N2CCC[C@H](c3ncc[nH]3)C2)cc(N2CCC[C@H](c3ncc[nH]3)C2)c1[N+](=O)[O-] 301991599 PZRRQLNSEMIHHO-IRXDYDNUSA-N 446.515 3.681 30 50 IHEA C=CC[C@@H](CNC(=O)C(=O)N[C@@H](Cc1ccccc1)Cc1cccnc1)c1ccccc1 1875334392 MFZGOQHTEDUIQZ-DQEYMECFSA-N 427.548 3.828 30 50 IHEA O=C(c1cccnc1)N1N=C(c2ccccc2)C[C@]1(O)C(F)(F)C(F)(F)C(F)(F)F 15686576 RZZISGSORAAQFU-HNNXBMFYSA-N 435.299 3.853 30 50 IHEA C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CNC1CCN(Cc2ccccc2)CC1 252694381 JVWNUKZYBNZUFV-CKBNKYMLSA-N 438.612 3.768 30 50 IHEA biogenic COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 8740895 QKGRQAJEKWBKNC-LJQANCHMSA-N 435.392 3.683 30 50 IHEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1cccc(OC(F)(F)F)c1)C2 14732731 SNLMFTUNQFJUIL-KRWDZBQOSA-N 448.489 3.851 30 50 IHEA C#Cc1cncc(C(=O)N=[S@@](C)(=O)C2CCN(C(=O)c3cc4cc(C)ccc4o3)CC2)c1 2332238544 BQQASIOLQJNNSS-YTTGMZPUSA-N 449.532 3.660 30 50 IHEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(OC)c(OC)c2OC)cc1OC 2325294 GWAVQNUEUYGNGW-SRZZPIQSSA-N 430.486 3.533 30 50 IHEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NC13CC4CC(CC(C4)C1)C3)C2 14731243 IBDHERKNJQGKTG-GHAUVCPBSA-N 440.657 3.674 30 50 IHEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 5354852 TUAFOKNIBHRXIE-MRXNPFEDSA-N 440.412 3.677 30 50 IHEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1cccs1 8871793 JXJNFCGDAPHPRT-LJQANCHMSA-N 446.956 3.702 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(F)cc2)cc1 8738836 IUKVOHXIGRNGMT-NRFANRHFSA-N 435.455 3.699 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(OCC)c1 19634131 XQJVZSCLIRUUCJ-ZKYUUJBMSA-N 441.524 3.652 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(OC)c2)cc1 978061 RXAPHUQBSQWGHD-QFIPXVFZSA-N 447.491 3.569 30 50 IHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc(Br)cc1 9356819 SWKMNGWLMYBBKL-QGZVFWFLSA-N 434.286 3.965 30 50 IHEA CNC(=O)C[C@H]1S/C(=N\c2ccccc2Cl)N(C[C@@H](c2ccnn2C)C(C)C)C1=O 1875261587 KNYQAZMCCDOYKQ-AYVOHNNMSA-N 447.992 3.581 30 50 IHEA C=CCCC(=O)N[C@H]1CN(C(=O)c2nn(-c3ccccc3)cc2OCC=C)CC2(CC2)C1 1857528045 DHKBGDHGEFDCBH-LJQANCHMSA-N 434.540 3.514 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC(C)=O)c(OC)c1 687127 XYGMOSFUBXCWFN-NRFANRHFSA-N 427.497 3.788 30 50 IHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 1203853 VSLUNCLOYSJTRX-LAUBAEHRSA-N 440.496 3.921 30 50 IHEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCc1ccccc1Cl)C2 14755773 IAMGAXCHKGCZIM-QGZVFWFLSA-N 431.005 3.559 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OCC)cc1 35898359 FRSIDGJIMUSBHC-YFZFPPMRSA-N 441.524 3.652 30 50 IHEA COC(=O)C1=C(O)[C@@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(F)cc1 221572259 DUKLYTACAROTGN-SESVDKBCSA-N 448.450 3.823 30 50 IHEA O=C(c1cccc(COCC(F)(F)C(F)F)c1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 8455497 LBFIQKSXKXZWBE-MRXNPFEDSA-N 434.283 3.524 30 50 IHEA N#Cc1ccccc1N1CCCN(c2ccc(F)cc2S(=O)(=O)C(F)(F)F)CC1 170618538 VEOCXPFQUKUQCK-UHFFFAOYSA-N 427.423 3.708 30 50 IHEA COC(=O)c1ccc(/C=C2\Oc3c(ccc4c3[C@H](c3cccnc3)CC(=O)O4)C2=O)cc1 263585950 OCOQEXQGVFQJPQ-ISRVBRPNSA-N 427.412 3.925 30 50 IHEA biogenic C#CCCC1(CCC(=O)NCCOc2cccc(NC(=O)c3ccc(OC)cc3)c2)N=N1 2325886033 AAQKRZUNUIBTMI-UHFFFAOYSA-N 434.496 3.798 30 50 IHEA CCCN1C(=O)[C@@](NC(=O)c2ccc(F)cc2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O 2863553 HTQVTTZRJDFKEK-HXUWFJFHSA-N 426.410 3.752 30 50 IHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@@H]1c1cccs1)c1ccc2c(c1)OCCO2 6456814 OIGHNPWKTBTVSG-HXUWFJFHSA-N 434.473 3.693 30 50 IHEA C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@H]1CNC1CCN(Cc2ccccc2)CC1 252694382 JVWNUKZYBNZUFV-OHUMUTJISA-N 438.612 3.768 30 50 IHEA biogenic CC(C)(C)O/C(O)=N/[C@@H]1CCC[C@H]1CC(=O)Nc1ccc(N2CCC(O)CC2)c(C#N)c1 328590645 IMMMLIKLCFDHKD-OXJNMPFZSA-N 442.560 3.746 30 50 IHEA C=CCOc1ccc(/C=c2/sc3nc(-c4ccc(Br)cc4)nn3c2=O)cc1 1773961 FTOMXHUJASCRJT-SFQUDFHCSA-N 440.322 3.693 30 50 IHEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 4125691 YLOJPYINKRWNHD-OAQYLSRUSA-N 440.927 3.641 30 50 IHEA C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(CC)cc3)C2=O)cc(OCC)c1O 9933310 JNIJESIKHVXSJI-CPNJWEJPSA-N 436.533 3.913 30 50 IHEA C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(F)c3)C2=O)cc(OCC)c1OC 16193650 SWWMGHFYADPIJW-WOJGMQOQSA-N 440.496 3.793 30 50 IHEA Cn1c2c(c(=O)[nH]c1=O)[C@H](c1ccc(Cl)cc1Cl)C1=C(N2)c2ccccc2C1=O 18284005 VXUWWDVOLYNZPL-CQSZACIVSA-N 426.259 3.545 30 50 IHEA biogenic C=CCn1c(SCC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CCCC3 628643 VTGZJKKRYSDNKH-UHFFFAOYSA-N 425.579 3.931 30 50 IHEA CCOCCN1C(=O)[C@@H](CC(=O)NCc2ccccc2)S/C1=N\c1ccccc1F 1875253737 WTRFUHWCSWHFRR-IPQBESIJSA-N 429.517 3.500 30 50 IHEA O=C(/C=C/c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(Cc2ccccc2)c2ccccc21 1147217 AAJMWIHPPOHERT-QSWPLXARSA-N 427.456 3.822 30 50 IHEA C=C(C)Cn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCCC3 2848068 BEFGAKCWMKOCJW-UHFFFAOYSA-N 429.567 3.914 30 50 IHEA N#Cc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 229944096 WJEDZALXCNGPBU-BDTNDASRSA-N 440.415 3.518 30 50 IHEA COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)=C(O)C(=O)N2C[C@H]2CCCO2)c1 238881500 AFMUKYGHMBPTNZ-ZFUCPZCZSA-N 449.503 3.776 30 50 IHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 707713 JOZQMIYURFCWEQ-AOMKIAJQSA-N 439.508 3.742 30 50 IHEA biogenic C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccc(OC)cc1 2879127 QHMXQNPNGIGHTI-UHFFFAOYSA-N 440.500 3.517 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccncc2)cc1Cl 9008815 FLBGVXRGOGFFEF-FQEVSTJZSA-N 443.931 3.664 30 50 IHEA C[N+](C)(CCCCCC[N+](C)(C)CC(=O)Oc1ccccc1)CC(=O)Oc1ccccc1 4551995 ZLUSQPGCJUXPFK-UHFFFAOYSA-N 442.600 3.911 30 50 IHEA N#Cc1cc(N2CCC[C@@H](c3ccn[nH]3)C2)cc(N2CCC[C@H](c3ccn[nH]3)C2)c1[N+](=O)[O-] 301976708 DWHRILXGMXNCJU-SJORKVTESA-N 446.515 3.681 30 50 IHEA CC1=C(C(=O)N2CCOCC2)[C@@H](c2c(F)cccc2Cl)C2=C(CC(C)(C)CC2=O)N1 815935 DWMQTIUHYJUYHR-NRFANRHFSA-N 432.923 3.942 30 50 IHEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Br)cc2)s1 1167623 WBXGRUZNBGCYCI-AWEZNQCLSA-N 446.282 3.985 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@@H]12)Oc1ccc(Cl)cc1Cl 17321114 FSPJMFLBDJUDIG-DOMZBBRYSA-N 437.345 3.812 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@@H]1c1ccncc1 20219839 BPAFNMIAJWVRNE-NRFANRHFSA-N 449.507 3.757 30 50 IHEA Cc1ccc(S(=O)(=O)N/C(=N/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc2)cc1 9186055 QZFHQYDLRUNSED-UHFFFAOYSA-N 440.437 3.868 30 50 IHEA C=CCN(CCc1ccccc1)S(=O)(=O)c1cnc(N2CCC=C(F)C2)c(OC)c1 2325823305 NJEYZPXZZBJIKC-UHFFFAOYSA-N 431.533 3.573 30 50 IHEA C#CCCC1(CCNC(=O)CCn2cnc3scc(-c4ccc(C)cc4)c3c2=O)N=N1 2325900353 VAEWHIDRYAXIGV-UHFFFAOYSA-N 433.537 3.905 30 50 IHEA COc1ccccc1/C=N/N=C1\C(=O)N(CC(=O)Nc2ccc(C)cc2)c2ccccc21 3211403 CLQKAMWTODOXAM-QPXIHTFASA-N 426.476 3.812 30 50 IHEA OCCC#Cc1ccc(CN2CCN(c3nc(-c4ccccc4)nc4c3CCC4)CC2)cc1 12453776 DHPSOVVSGPXVEB-UHFFFAOYSA-N 438.575 3.688 30 50 IHEA O=C(/C=C/n1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CC(F)(F)C1 150296983 JCHAWRDHMUSLMM-OWOJBTEDSA-N 426.267 3.931 30 50 IHEA in-vitro C=CCOC(=O)NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 14632660 RXLIOYNXBHZZBI-NRFANRHFSA-N 438.480 3.671 30 50 IHEA biogenic,in-vitro COc1cc(/C=N\NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc(Br)c1O 32654858 BSWIAXNVNPWVFU-JAIQZWGSSA-N 441.347 3.773 30 50 IHEA C#CCCC1(CCNC(=O)c2cc(S(=O)(=O)Nc3ccccc3)ccc2Cl)N=N1 2325900359 VFUXEWNGCRXQRL-UHFFFAOYSA-N 430.917 3.836 30 50 IHEA COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2c2nccs2)cc1 9110639 QFXQYWNAVVVEIE-QGZVFWFLSA-N 437.433 3.843 30 50 IHEA COc1ccc(S(=O)(=O)N/N=C\c2cc(Cl)ccc2OCC(C)C)c(OC)c1 17095185 FMFVOASUFXZZLF-NHDPSOOVSA-N 426.922 3.704 30 50 IHEA C=CCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)c1=O 101815050 YTWGDOXSGNGQQF-HRFSGMKKSA-N 447.579 3.853 30 50 IHEA C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2scc(-c3ccc(C)o3)c2c1=O 630214 XJJKIAZIXAKBNQ-CQSZACIVSA-N 445.566 3.600 30 50 IHEA CC(C)(O)C#Cc1ccc(CN2CCC[C@@H](CNC(=O)c3cc4ccccc4[nH]3)C2)s1 12430323 IERODDQSPCVRDK-SFHVURJKSA-N 435.593 3.994 30 50 IHEA COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)C3=CC(=O)CC(C)(C)O3)C2)cc1Cl 12748239 AGKZWVBCTZSDJI-HNNXBMFYSA-N 448.947 3.958 30 50 IHEA COc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 19760600 UGNSBCMBXJAMMP-KSFYIVLOSA-N 441.524 3.727 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccc(C)cc2)cc1 95532308 PPQUYEOKURODEI-QFIPXVFZSA-N 431.492 3.869 30 50 IHEA COc1ccc(/C=N/n2c(S)nnc2-c2ccccc2Br)c(OC)c1OC 1478462 UEOAMHIYXOKSOA-KEBDBYFISA-N 449.330 3.904 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@@H]1c1ccsc1 217602183 NAENSSYXXUOWNC-MORSLUCNSA-N 443.546 3.743 30 50 IHEA O=C(C[C@H]1S/C(=N\N=C\c2cccs2)NC1=O)Nc1ccccc1C(F)(F)F 991619 HUTCQBPPKKUJJC-FCQRQVBFSA-N 426.445 3.717 30 50 IHEA C#CCOc1ccc(/C=C2/C(=O)NN(c3cc(Cl)cc(Cl)c3)C2=O)cc1OCC 16192471 CDTPZZXEMDNEOV-IUXPMGMMSA-N 431.275 3.866 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@@H]1c1ccc(O)cc1 19972607 KXLCSMJGUKEIOW-QFIPXVFZSA-N 438.524 3.629 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccc(F)cc1 20081826 PZSSSLBUZBKEQM-OAQYLSRUSA-N 426.488 3.754 30 50 IHEA C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@@H](C)NC(=O)c1cccs1 4196636 KCHKSPCIEZMGAZ-CQSZACIVSA-N 433.603 3.558 30 50 IHEA COc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O 6136391 BTLLDWUIUBBWFG-NRFANRHFSA-N 434.423 3.713 30 50 IHEA COC(=O)c1cnn(-c2ccc(B3OC(C)(C)C(C)(C)O3)cn2)c1-c1ccccc1Cl 170004824 NHCLYRCYYZCHSW-UHFFFAOYSA-N 439.708 3.674 30 50 IHEA CCOc1ccc(NC(=O)C[C@H]2S/C(=N\N=C3/CCCc4ccccc43)NC2=O)cc1 15746713 BETYBEKMGUUOLX-KHKYUJEISA-N 436.537 3.742 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(Cl)cc1 20029062 UIDDXYTVTPXDPS-LWLIDHTLSA-N 431.916 3.905 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)cc1 33936445 XVEGRUSQXQAACN-LLSQANQASA-N 431.916 3.906 30 50 IHEA N#Cc1cc(N2CCC[C@H](c3ncc[nH]3)C2)cc(N2CCC[C@@H](c3ncc[nH]3)C2)c1[N+](=O)[O-] 301991597 PZRRQLNSEMIHHO-DLBZAZTESA-N 446.515 3.681 30 50 IHEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3ccccc3C(=O)OC)nc21 1425529 KACJHQDXSOZDKP-UHFFFAOYSA-N 433.493 3.683 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1cccs1 19857884 ZKURANFXYXMRLU-WILYLXEWSA-N 443.546 3.743 30 50 IHEA CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](OC(C)=O)C[C@@]12C 2081046191 JZPSRZBVUXAFOV-YYEMOFONSA-N 426.509 3.504 30 50 IHEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1 715098 DOVAJWWOCZXUPI-MRXNPFEDSA-N 425.397 3.973 30 50 IHEA COc1cccc(C(=O)C2=C(O)C(=O)N(c3cc(C)on3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1 8740896 QKGRQAJEKWBKNC-IBGZPJMESA-N 435.392 3.683 30 50 IHEA CN(CC1CCN(CCc2ccc(F)cc2)CC1)C(=O)c1ccc(C#CC(C)(C)O)o1 11874706 SSIFCIKOYIPXJV-UHFFFAOYSA-N 426.532 3.568 30 50 IHEA FC(F)(F)c1ccc(C#CCN2CCN(Cc3nc(-c4cccs4)no3)CC2)cc1 426356226 HZNJJMJYKPKBQQ-UHFFFAOYSA-N 432.471 3.986 30 50 IHEA COC(=O)COc1ccc(Cl)cc1[C@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)CC(C)(C)C2 804359 BCAPXQITWMJBSX-FQEVSTJZSA-N 447.915 3.669 30 50 IHEA COc1cc(OC)c(C2=NO[C@@H](C(=O)Nc3sc4c(c3C#N)CCC4)C2)cc1Cl 1061439 QTYVFRHZUDENIZ-QGZVFWFLSA-N 431.901 3.911 30 50 IHEA COC(=O)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCc2ccccc2)cc1 1136881 YABRMYJTWFTRLA-OAQYLSRUSA-N 431.444 3.887 30 50 IHEA C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(Cc2ccccc2)C1=O 26965250 ZPGZCCJPJULESV-LGMDPLHJSA-N 434.546 3.694 30 50 IHEA Cc1cc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)ccc1OCC(C)C 13451484 XHGILBMVFLBGQU-JOCHJYFZSA-N 437.540 3.565 30 50 IHEA CC1=C/C(=N\S(=O)(=O)c2ccc(C)cc2)C=C(O/N=C2/C(=O)C=Cc3ccccc32)C1=O 100758310 GCBAWOALYNQPDZ-NOSNUTDTSA-N 446.484 3.554 30 50 IHEA CC1(C)OB(c2cccc(C#Cc3cccc(B4OC(C)(C)C(C)(C)O4)c3)c2)OC1(C)C 169745852 LCVADPGUUPIJJL-UHFFFAOYSA-N 430.162 3.685 30 50 IHEA in-vitro C=CCN(Cc1cccc(OC)c1)C(=O)CCC(=O)c1cc(OC)c(OC)cc1OC 952960877 GTJAGUWUMVGSEO-UHFFFAOYSA-N 427.497 3.899 30 50 IHEA COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccc(C)cc1 2506488 SBYUHQMFWRMKMT-BUVRLJJBSA-N 438.505 3.844 30 50 IHEA CCNC(=S)N/N=C/c1c(OC(=O)c2ccc(OC)c(OC)c2)ccc2ccccc12 2544530 KFECDWJTFDFDCP-AFUMVMLFSA-N 437.521 3.894 30 50 IHEA COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c(OC)c(OC)c2)c1 13568691 DFEBRJYOUANQOR-CRAIPNDOSA-N 437.492 3.725 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 16193121 WBUJNSIBFIVXDL-FQEVSTJZSA-N 440.452 3.608 30 50 IHEA CCOc1cc2c(cc1NC(=O)CO/N=C(/C)c1ccc(NC(C)=O)cc1)O[C@H](C)C2 2332237364 MBXZHIOYHYEWTO-PSPOIUNZSA-N 425.485 3.746 30 50 IHEA COc1ccc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 708822 LHRKKMBWLJUNJS-AOMKIAJQSA-N 441.524 3.727 30 50 IHEA biogenic COc1cc(Br)c(C(=O)[C@H]2O[C@H]2c2cc(OC)c3c(c2)OCO3)cc1OC 253470783 DIANWQNLZSFANO-PKOBYXMFSA-N 437.242 3.526 30 50 IHEA CC[C@@H]1[C@H](C(=O)N2CCC[C@@H](C/N=C(/O)OC(C)(C)C)C2)CCN1C(=O)OC(C)(C)C 328593862 SMBKYFJNGJMPPQ-RCCFBDPRSA-N 439.597 3.990 30 50 IHEA CC(C)(C)c1ccc(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cc1 1875350449 NJEFQHNRXYQUMX-UHFFFAOYSA-N 435.343 3.666 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 20134968 ZKUPCXVXRAMJDZ-HXUWFJFHSA-N 441.459 3.654 30 50 IHEA COc1cc(Br)c(C(=O)[C@@H]2O[C@H]2c2cc(OC)c3c(c2)OCO3)cc1OC 253470780 DIANWQNLZSFANO-HKUYNNGSSA-N 437.242 3.526 30 50 IHEA O=C(NCC#Cc1cccc(C(F)(F)F)c1)NC[C@@H](O)COc1cccc2ccccc12 1875253338 IMHJLUIXVVTNFY-HXUWFJFHSA-N 442.437 3.949 30 50 IHEA COc1ccc(OC)c([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 9008273 OVOSCVRTXZUEFT-HXUWFJFHSA-N 436.489 3.939 30 50 IHEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccco2)nc1C 9301883 NFHRMUIDZHDANV-OAHLLOKOSA-N 442.424 3.753 30 50 IHEA CC(C)c1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 19883797 QEIBDGHFJVVMEW-QHCPKHFHSA-N 434.536 3.721 30 50 IHEA Cc1nn(-c2ccccc2)nc1C(=O)[C@H](C#N)c1nc(O)c2c3c(sc2n1)CCCC3 1875252618 WBHDFXVRJWBGGO-HNNXBMFYSA-N 430.493 3.655 30 50 IHEA O=C(CCCCCN=C1NS(=O)(=O)c2ccccc21)O[C@@H]1CCc2cc(F)ccc21 2325747558 YDOYGMVNVOMOKH-LJQANCHMSA-N 430.501 3.655 30 50 IHEA CCOc1ccc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1OC 4113373 YOTJXJVPQHKSLM-JJIBRWJFSA-N 439.564 3.706 30 50 IHEA C=CCc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3CC)C2=O)cc(OCC)c1O 22238475 PFKMIAYMCCOEGR-QGOAFFKASA-N 436.533 3.913 30 50 IHEA COc1cc([C@@H]2C(C(=O)/C=C/c3ccccc3)=C(O)C(=O)N2c2ccccn2)ccc1O 1170661 IZUOSGVKGSSFNV-JBOJMBJVSA-N 428.444 3.978 30 50 IHEA C=CCN1C(=O)NC(=O)/C(=C/c2ccc(OC)c(OCc3ccc(Cl)cc3)c2)C1=O 15685172 VIONZTCQPCRUDV-BOPFTXTBSA-N 426.856 3.575 30 50 IHEA CN1C[C@H](c2ccc(C#N)cc2)[C@]2(COc3ccccc3C2=O)[C@@]12C(=O)Nc1ccccc12 248089860 UUCOFJBOCYGMSM-COFKYPDJSA-N 435.483 3.697 30 50 IHEA N#Cc1ccc(NC(=O)C2CCN(Cc3cn4ccc(Br)cc4n3)CC2)cc1 2325736161 RPPTZWHRZODFCW-UHFFFAOYSA-N 438.329 3.819 30 50 IHEA C#C[C@](C)(CC)NC(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 1067967 ZLDDGTWVQIJAPI-HXUWFJFHSA-N 430.386 3.676 30 50 IHEA CC(C)CC(=O)Nc1ccnn1C1CCN(Cc2ccc(C#Cc3cncnc3)cc2)CC1 12471254 UPNLKNLKRSDWBL-UHFFFAOYSA-N 442.567 3.895 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccc2F)cc1Cl 20168599 AHVXEDQRXZIUKO-IBGZPJMESA-N 432.879 3.628 30 50 IHEA CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C 257358151 RXVCRWOAAHYCJZ-CFQDIUKFSA-N 440.536 3.847 30 50 IHEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 8743772 CRMUHZHZQGRWPD-OAQYLSRUSA-N 426.488 3.753 30 50 IHEA C[S@](=O)Cc1ccc(Cl)c(NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)c1 253415784 LZYKGJBVTJSDKO-SANMLTNESA-N 436.864 3.910 30 50 IHEA COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(C2CCCCC2)C(C)=C1C(C)=O 3612609 BECMJCXCJSUXTD-OAQYLSRUSA-N 438.446 3.764 30 50 IHEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1cccs1)NC(=O)C[C@H]2c1cccc(OC)c1 12412993 VXVPOJLVAWXQCN-QYWGDWMGSA-N 425.506 3.550 30 50 IHEA C=CCN1C(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)N(CCc2ccccc2)C1=S 1125745 RSHWTRXDSOQXKR-LJQANCHMSA-N 427.957 3.895 30 50 IHEA COc1cc(/C=C2/S/C(=N\c3ccccc3)N(N(C)C)C2=O)c([N+](=O)[O-])cc1OC 8854700 JKBQPBYFUBSYEV-QFAYSNGYSA-N 428.470 3.693 30 50 IHEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@@H]1c1cccc(Br)c1)c1ccco1 1120618 JYEZCLMGLBLDGW-RHSMWYFYSA-N 432.270 3.799 30 50 IHEA C[C@@H]1Oc2ccccc2C=C1[C@@H]1C(C(=O)c2ccccc2)=C(O)C(=O)N1CCCN(C)C 13131056 ASUQNNFOHVBDDZ-GAJHUEQPSA-N 432.520 3.708 30 50 IHEA CCCCCN=c1nc(Sc2ccc(C#N)cn2)[nH]c(Sc2ccc(C#N)cn2)n1 1875391200 WIPABIWIMUEPHW-UHFFFAOYSA-N 434.554 3.731 30 50 IHEA C=C(Cl)CSc1nnc(CNC(=O)Cc2c(C)noc2C)n1-c1ccc(OC)cc1 12243236 YTHPQQTXRQYUOR-UHFFFAOYSA-N 447.948 3.584 30 50 IHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)c(F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 16731133 PTTDJOWWRLVWMH-LJQANCHMSA-N 428.416 3.657 30 50 IHEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 9019089 XVGRBGJYDKFPOI-HXUWFJFHSA-N 438.436 3.818 30 50 IHEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2 13387776 KBMHPUSNMCJDST-OAQYLSRUSA-N 437.448 3.639 30 50 IHEA CC1(C)OB(c2ccc3c(c2)C(F)(F)C(=O)N3COCC[Si](C)(C)C)OC1(C)C 261507078 FBSWUNNEJVCAGY-UHFFFAOYSA-N 425.357 3.737 30 50 IHEA CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)c2cc3nc(C)cc(C)n3n2)cc1 12051677 YRVULMVTISQLAF-UHFFFAOYSA-N 439.519 3.986 30 50 IHEA C=CCOC(=O)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc(Br)cc1 12343848 NBGJCNIYRNKODD-SFQUDFHCSA-N 431.242 3.857 30 50 IHEA C[C@@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@]23[C@@H]1CC[C@]1(C)O[C@H]13 253487719 ONGHYEJNIVIJGS-UIRDSNNISA-N 445.003 3.987 30 50 IHEA COc1ccc(OC)c([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)c1 9008274 OVOSCVRTXZUEFT-FQEVSTJZSA-N 436.489 3.939 30 50 IHEA C=CCn1c(SCC(=O)NCCc2ccccc2)nc2sc3c(c2c1=O)CCCC3 628531 OCBQXNVIIXIUSZ-UHFFFAOYSA-N 439.606 3.974 30 50 IHEA C[C@H]1C[C@H](C)CC=C[C@@H]2[C@@H]3O[C@]3(C)[C@H](C)[C@@H]3[C@H](Cc4ccccc4)NC(=O)[C@]23C(=O)[C@@H]2O[C@H]12 2332926188 USWDZBHKWSNHED-OCCLHQJVSA-N 449.591 3.712 30 50 IHEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 9370827 HHVSVMWTYZLLRE-AWEZNQCLSA-N 428.451 3.599 30 50 IHEA COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)c(OC)c1 827909 MLBSKZOVDAQAOJ-QGZVFWFLSA-N 432.270 3.674 30 50 IHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)cc1 2774772 YPMQABYHJAQIBO-YADARESESA-N 433.504 3.943 30 50 IHEA O=C1CCCC2=C1[C@H](c1cccc(F)c1)CC(=O)N2Nc1cc(=O)[nH]nc1-c1ccccc1 12376900 BBXQMHJZOBJHSP-SFHVURJKSA-N 444.466 3.926 30 50 IHEA CC1(C)Oc2ccc3ccc(=O)oc3c2/C(=C/Nc2ccc(N3CCOCC3)cc2)C1=O 16115896 OYOYOKVFZMRDTI-CYVLTUHYSA-N 432.476 3.823 30 50 IHEA C#CCOc1ccc(/C=C2/SC(=S)N(c3cccc(C(=O)O)c3)C2=O)cc1OC 16196123 KHCUNDGQMQQZCS-WOJGMQOQSA-N 425.487 3.811 30 50 IHEA COc1cc([C@@H]2C(C(=O)OC3CCCC3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1O 19781554 QXIVPGCTJBOJNY-OAQYLSRUSA-N 427.497 3.863 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@H]1c1ccco1 19956665 PLDGJUFWBRDXBZ-OAQYLSRUSA-N 426.513 3.987 30 50 IHEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(O)cc1 8926725 FVKLQVVIOJMFNL-QFIPXVFZSA-N 439.508 3.960 30 50 IHEA COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(Br)cc2)cc1OC 780341 VULYLHMDYLBPIG-SFHVURJKSA-N 432.270 3.955 30 50 IHEA N#C[C@@H]1C(=O)N=C(N2CCN(C(c3ccccc3)c3ccccc3)CC2)NC12CCCCC2 2332632 FGWABJMKANXOCG-HSZRJFAPSA-N 441.579 3.722 30 50 IHEA N#Cc1ccccc1Cn1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21 239046627 FUUZDTUHIRWHNX-IVFQASMKSA-N 446.510 3.948 30 50 IHEA N#C[C@H]1CN(Cc2cn(-c3ccccc3)nc2-c2ccncc2)C[C@]12C(=O)Nc1ccccc12 1875255778 GWOFLHPJHGDRFW-IDISGSTGSA-N 446.514 3.780 30 50 IHEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@@](CO)(Cc3ccc(F)cc3F)C2)cc1 11878971 CSLORBHVYQNEKA-RUZDIDTESA-N 427.491 3.545 30 50 IHEA C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](CC(C)=C3C(=O)C=C(C)[C@H]31)OC(=O)[C@]2(C)OC(=O)/C(C)=C/C 1848442104 MZEJRNQTOJWWBW-NWJPZAFYSA-N 442.508 3.540 30 50 IHEA CSCC[C@H](/N=C(/O)OC(C)(C)C)C(=O)N1[C@H]2CC[C@H]1[C@@H](C(=O)OC(C)(C)C)C2 328591916 APXYYQKGXZVAFO-VGWMRTNUSA-N 428.595 3.558 30 50 IHEA C#CCCC1(CCC(=O)Nc2cccc(S(=O)(=O)/N=C3\CCCCCN3C)c2)N=N1 2325894909 XKGUGVJSNGAICY-FCDQGJHFSA-N 429.546 3.574 30 50 IHEA COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCCCC(=O)O)ccc1O 8964510 SOWQHDVKFULVFQ-NRFANRHFSA-N 439.464 3.624 30 50 IHEA biogenic C=CCc1ccc(OC[C@H](O)CN2CCN(c3cc(Cl)ccc3C)CC2)c(OC)c1 20109785 KAWSYYYQYHMXRS-OAQYLSRUSA-N 430.976 3.947 30 50 IHEA Cc1ccc(N2CCc3c(cccc3NS(=O)(=O)c3ccc(C#N)cc3Cl)C2)nn1 2325729461 GCZPVGJKCRBSJL-UHFFFAOYSA-N 439.928 3.674 30 50 IHEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1cccc([N+](=O)[O-])c1)c1ccc(Cl)cc1 1153669 HLMZHMFBDWDLBO-KRWDZBQOSA-N 436.811 3.821 30 50 IHEA CN(C)/N=C(/c1nc2ccc([N+](=O)[O-])cc2nc1O)[C@@H](O)c1ccc(Cl)c(Cl)c1 5316118 CXGNOUWWRIYXFJ-XYLCRUHJSA-N 436.255 3.550 30 50 IHEA OC[C@]1(Cc2ccc(F)cc2F)CCCN(Cc2ccc(C#Cc3cncnc3)cc2)C1 12714507 AYQBOGHTCCIRGL-SANMLTNESA-N 433.502 3.972 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1cccs1 20029015 NYELOHXUYPMYHA-JTBRQZTESA-N 429.538 3.847 30 50 IHEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)cc1 20229832 GYLWEILDFIHPAX-JOCHJYFZSA-N 438.499 3.921 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 2775907 HIVMKQDMNMRPEQ-NRFANRHFSA-N 431.554 3.968 30 50 IHEA C=CCNC(=O)CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(C)cc1 3004981 MXLMVZLJPLHNDL-UHFFFAOYSA-N 427.353 3.795 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1F 19794650 JZXOREWWYVOBSY-FQEVSTJZSA-N 441.459 3.654 30 50 IHEA COc1ccc(S(=O)(=O)N/N=C\c2ccccc2OCc2cccc(C)c2)cc1OC 32577553 MJCKDAZKPBJSLD-IWIPYMOSSA-N 440.521 3.904 30 50 IHEA C#Cc1ccc(Cn2c(C(=O)Nc3ccc(S(N)(=O)=O)cc3)cc3sccc32)cc1 2325899666 QIGOBPYGYPXVIV-UHFFFAOYSA-N 435.530 3.632 30 50 IHEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@@H]1c1ccc(Br)cc1 9359887 YRIDARBQQVNXIX-SFHVURJKSA-N 430.298 3.982 30 50 IHEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@H]1c1ccc([N+](=O)[O-])cc1 20135434 GKBUQOFFTZZFDT-HXUWFJFHSA-N 441.484 3.806 30 50 IHEA CC(C)(C)OC(=O)N1CCC(Oc2cc(B3OC(C)(C)C(C)(C)O3)c(F)cc2C#N)CC1 170008734 HALSBBSBMNRZHI-UHFFFAOYSA-N 446.328 3.775 30 50 IHEA COc1cc([C@H]2NC(=S)NC(C)=C2C(=O)Nc2ccccc2Cl)ccc1OCC#N 16382355 QVZHVBXLJRAMJW-LJQANCHMSA-N 442.928 3.682 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(Cl)cc1 20029018 XVEGRUSQXQAACN-OEPMTFCVSA-N 431.916 3.906 30 50 IHEA CCCCCCCCCn1c(N/N=C(\C)c2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C 100670260 UKPLAUNSQFQIAN-WGOQTCKBSA-N 440.548 3.716 30 50 IHEA CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@@]12C 257358152 RXVCRWOAAHYCJZ-HRRQXBINSA-N 440.536 3.847 30 50 IHEA CC1(C)CN=C(N2CCN(c3c4c(c(C#N)c5nc6ccccc6n35)CCC4)CC2)S1 863337 LHCBJQUEQGRZCK-UHFFFAOYSA-N 430.581 3.851 30 50 IHEA COc1ccc(-c2nnc(S)n2/N=C/c2ccc(Br)s2)cc1OC 1476013 MIQIUXTXHQQDEW-CAOOACKPSA-N 425.333 3.957 30 50 IHEA O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)ccc1Cl 253369652 GFXHOXSPAONPJO-YTLVIUAYSA-N 436.851 3.685 30 50 IHEA CCOC(=O)c1ccc(S(=O)(=O)N(C)c2oc(-c3ccc(Cl)cc3)nc2C#N)cc1 1775975614 DNABUIFISGSNGG-UHFFFAOYSA-N 445.884 3.868 30 50 IHEA COc1ccc(/C(N)=N/OC(=O)COc2ccc(C(C)(C)C)cc2Br)cc1 6212343 RGAVWMHISPUQCN-UHFFFAOYSA-N 435.318 3.998 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@H]1c1ccc(O)c(OC)c1 1204506 KIHHDVCNOLZXOE-OSPHWJPCSA-N 449.503 3.944 30 50 IHEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@@H](c2cnc3ccccc3n2)C2=C(CCCC2=O)N1 4147633 FPZCVFHJKPSLSG-XMMPIXPASA-N 425.492 3.940 30 50 IHEA CC(C)(C)C1=NN(C(=O)[C@@H](O)c2ccccc2)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1 12381346 BTVWJUMBRVINOZ-SWLSCSKDSA-N 444.347 3.876 30 50 IHEA N#C[C@@]1(C(=O)N2CCCN(C(=O)c3c[nH]c4ccccc34)CC2)CCc2ccccc2C1 1875257256 DGQYAOJMYWPWBS-AREMUKBSSA-N 426.520 3.541 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cc(OC)c(OC)cc1OC 628700 JXULHOCZGVHXOM-NRFANRHFSA-N 429.513 3.880 30 50 IHEA N#Cc1ccc(CSc2n[nH]c(=NC(=O)c3ccc(-c4csnn4)cc3)s2)cc1 1875353593 ZCFJROVFKKFWKQ-UHFFFAOYSA-N 436.547 3.895 30 50 IHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2ccc3c(c2)OCO3)C2=C(CC(C)(C)CC2=O)N1 707712 JOZQMIYURFCWEQ-KSFYIVLOSA-N 439.508 3.742 30 50 IHEA biogenic OC[C@@]1(Cc2ccc(F)cc2F)CCCN(Cc2ccc(C#Cc3cncnc3)cc2)C1 12714502 AYQBOGHTCCIRGL-AREMUKBSSA-N 433.502 3.972 30 50 IHEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1ccc(Cl)cc1 19884022 YADLTVVHRNRCAC-IBGZPJMESA-N 446.956 3.702 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1 169704121 OKVQXVAYKDDNCZ-STJTYLQHSA-N 429.488 3.780 30 50 IHEA CC(=O)OCC(=O)[C@]12OC(C)(C)O[C@@H]1C[C@@H]1[C@@H]3CCC4=CC(=O)C=C[C@@]4(C)C3=CC[C@]12C 257358153 RXVCRWOAAHYCJZ-MJEORNGVSA-N 440.536 3.847 30 50 IHEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2cc(OC)ccc2OC)C3)ccc1O 9560003 GDCUNHHAPUCVHZ-YJBOKZPZSA-N 437.492 3.812 30 50 IHEA COc1ccc([C@@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9065243 RRYDQCJFOVDQPP-JOCHJYFZSA-N 430.460 3.877 30 50 IHEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(C(=O)C3CCCCC3)CC2)C1=O 12054035 IMIHMQZIYFIABG-MHZLTWQESA-N 449.595 3.752 30 50 IHEA COc1cc(/C=N/n2c(S)nnc2COc2ccccc2)cc(Br)c1O 1243476 VANNOQIAVNYVHP-DJKKODMXSA-N 435.303 3.505 30 50 IHEA COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 95393468 BGEYCXUMDLYRJD-QFIPXVFZSA-N 431.492 3.869 30 50 IHEA C/C(=N\O)[C@@]1([n+]2ccccc2)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C 253531140 GVQQNLKRJFAPTL-HERONVKTSA-O 425.593 3.814 30 50 IHEA biogenic Cc1cc(=O)n2[nH]c(N=C(O)[C@@H](/N=C(/O)C34CC5CC(CC(C5)C3)C4)C(C)C)nc2n1 328595034 IXFPYNNQJFAOMW-LEJIWSMMSA-N 426.521 3.512 30 50 IHEA C#CCN(Cc1ccco1)C(=O)c1ccc(OC2CCN(Cc3ccccn3)CC2)cc1 12320285 MWYVPVFWZLLQLU-UHFFFAOYSA-N 429.520 3.994 30 50 IHEA CCOC(=O)c1cccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)c1 252394549 QTJFLUOEJMVMBX-DMEVSYBLSA-N 430.460 3.510 30 50 IHEA Cc1ccc(C(=O)N=S2(=O)C[C@H]3C[C@@H](CN(C(=O)[C@@H]4CCC(C)(C)C4)C3)C2)cc1C#N 2332238435 VBNFCHCNZVCPLD-CMKODMSKSA-N 441.597 3.780 30 50 IHEA C=CCNc1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(Cc2ccco2)C1=O 16732062 KCOHMOMHJWABRB-YBEGLDIGSA-N 438.534 3.595 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc2c(cc1Br)OCO2 676074 FNTUYMRWRDFUQG-GOSISDBHSA-N 434.286 3.709 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1 1461142 BPOSQZXVLJVTMY-QWUQOBSTSA-N 441.524 3.650 30 50 IHEA C=CCn1c(SCc2nc(N)nc(Nc3ccccc3)n2)nnc1-c1cccc(OC)c1 1062738 HUPCYECISZRRAE-UHFFFAOYSA-N 446.540 3.943 30 50 IHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)cc1 2774771 YPMQABYHJAQIBO-DVECYGJZSA-N 433.504 3.943 30 50 IHEA COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)cc(OC)c1OC(C)=O 217662812 ZMOPRUXYEWGUAU-HNNXBMFYSA-N 438.432 3.939 30 50 IHEA biogenic Cc1ccc(C(=O)N=C2SC3=C(CCCC3)C2=C(O)N[C@H]2CCS(=O)(=O)C2)cc1 2082931247 GXVJTQNNSSLNEB-HNNXBMFYSA-N 432.567 3.655 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 19638965 XSJRWKWAXJNZPG-AOMKIAJQSA-N 434.448 3.835 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1Cl 20168596 AHVXEDQRXZIUKO-LJQANCHMSA-N 432.879 3.628 30 50 IHEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(Cc3ccc(OC)c(C)c3OC)CC2)C1=O 12212858 ZVBMALRDIOHETQ-XMMPIXPASA-N 429.561 3.501 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccs1 20029002 VQCAPNGENLQDQI-JOKNJTHLSA-N 449.594 3.657 30 50 IHEA 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)cc2[N+](=O)[O-])o1 252428569 MRXNDZGLIVZYFX-ZQMGNAPOSA-N 437.839 3.895 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccc(C(=O)OC(C)C)cc2)nnc1-c1cccnc1 1089526 IYQXZMVJVZERLQ-UHFFFAOYSA-N 437.525 3.822 30 50 IHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccc(O)cc1 2774773 YPMQABYHJAQIBO-CYFREDJKSA-N 433.504 3.943 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccccc2F)cc1 1133122 ZRYSVVJPRRJINR-DYESRHJHSA-N 425.456 3.982 30 50 IHEA Cc1c(C(=O)OC(C)C)sc(NC(=O)c2nn(C)c(C)c2Br)c1C#N 2782266 AWUFMYMCBFGHIT-UHFFFAOYSA-N 425.308 3.550 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](c3cccs3)C2)[C@H]1c1ccccc1 19857942 PHJIJJYJMRWNHP-RYGJVYDSSA-N 437.517 3.682 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 8919419 IQEXHUFDGWKQLO-HXUWFJFHSA-N 434.404 3.975 30 50 IHEA C=CCn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 1100413 CJNSFIDXGGHFPQ-CYBMUJFWSA-N 429.567 3.770 30 50 IHEA CCCCOc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOC)cc1OC 16212887 IQXVOBQHOXYJAH-HXUWFJFHSA-N 429.469 3.692 30 50 IHEA CCN/C(=N\c1ccc2c(c1)OCO2)S[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 96431526 QDAKGKUVLABXHW-KRWDZBQOSA-N 431.901 3.731 30 50 IHEA C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1Cl 3004101 MUVRTZFHOPRHJF-UHFFFAOYSA-N 427.353 3.529 30 50 IHEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc(OC)c(O)c(OC)c2)C1=O 9635952 DMLWSTWMFPVYSI-ATVHPVEESA-N 427.478 3.953 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 19638961 XSJRWKWAXJNZPG-KSFYIVLOSA-N 434.448 3.835 30 50 IHEA CCN(C(=O)c1cc(N=C(O)CN2C(=O)C3(CCCC3)N=C2O)ccc1Cl)C(C)C 328596485 VPMSHUBKWQJEMF-UHFFFAOYSA-N 434.924 3.868 30 50 IHEA C=CCOC(=O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1cccc(Br)c1 12343852 DSYALOPCAWVROX-CXUHLZMHSA-N 430.254 3.678 30 50 IHEA COc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2Cc2cccnc2)ccc1O 17991002 BTLLDWUIUBBWFG-OAQYLSRUSA-N 434.423 3.713 30 50 IHEA C#CC[C@]1(/C(O)=N/C[C@H](c2ccccc2)N2CCOCC2)CCCN1C(=O)OC(C)(C)C 328595757 DQIARHMJGLOLSF-PXDATVDWSA-N 441.572 3.809 30 50 IHEA N/C(=N\N=C\c1cccs1)S[C@@H]1CC(=O)N(c2cc(Cl)ccc2Cl)C1=O 4100146 ZXIUFGOSJPCVKI-GNZXAGPDSA-N 427.338 3.769 30 50 IHEA CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)C[C@H]3C(=O)N2CCc3ccccc3C2)cc1 15008946 GBXVLFAKHXSZDM-SANMLTNESA-N 442.603 3.996 30 50 IHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(C)o2)[C@@H]1c1cccc(Br)c1 18202365 LAHRUNJIORHELV-KRWDZBQOSA-N 434.286 3.965 30 50 IHEA CCOC(=O)c1sc(NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c(C#N)c1C 16448788 KCKCEEAFOLCKMP-UHFFFAOYSA-N 428.470 3.866 30 50 IHEA CC(=O)O[C@@H]1C[C@@H]2[C@H]([C@H](OC(C)=O)C[C@]3(C)[C@H](C(C)=O)CC[C@H]23)[C@@]2(C)CCC(=O)C=C12 257349709 QMVKBOXOOMXFOM-AEKBVZLTSA-N 430.541 3.807 30 50 IHEA C#CCN(C(=O)C[C@@]1(c2cccc(F)c2)CC(=O)N(C2CCCC2)C1=O)C1CCCCC1 12039136 XZTYFCZCSTZPBY-SANMLTNESA-N 438.543 3.950 30 50 IHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1cccc([N+](=O)[O-])c1 9086232 UUQQXOULYCUEKF-HXUWFJFHSA-N 440.452 3.527 30 50 IHEA C=CCOc1ccccc1CN1C[C@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)N(C)C 12246466 ZUJIYAYLLDJREM-NQIIRXRSSA-N 436.581 3.951 30 50 IHEA N#Cc1c(NC(=O)CSc2nnc(C3CC3)n2C[C@H]2CCCO2)sc2c1CCCC2 19639061 QVTLEJXBJYBBMG-CQSZACIVSA-N 443.598 3.877 30 50 IHEA COC(=O)[C@@](O)(CC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F 2775710 FNQUQVAQINANAR-NSHDSACASA-N 427.219 3.519 30 50 IHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1ccc([N+](=O)[O-])cc1 9239867 XNEBEAITJZVCLS-FQEVSTJZSA-N 440.452 3.527 30 50 IHEA Cc1c(N2C(=O)CS/C2=N\N=C\c2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C 6142323 IQXORNKGNRESDR-VCASSKIBSA-N 439.928 3.608 30 50 IHEA Cc1cc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)nc(C)n1 15837016 ZQZODLGPPGONRJ-QXMHVHEDSA-N 426.473 3.842 30 50 IHEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1c1ccccc1)NC(=O)C[C@H]2c1ccc(OCC)cc1 230040151 WXGQZUHJFQKJAR-NMMYMHLASA-N 433.504 3.879 30 50 IHEA O=C(NCC#Cc1ccc(C(F)(F)F)cc1)[C@@H]1C[C@@H]2CCCC[C@H]2N1c1ncccn1 253369957 KNFCDTPRASSALT-SXLOBPIMSA-N 428.458 3.801 30 50 IHEA N/C(=N\OC(=O)COc1ccc2ccccc2c1Br)c1ccc([N+](=O)[O-])cc1 13957869 OQJGKBGEORMLDJ-UHFFFAOYSA-N 444.241 3.753 30 50 IHEA COc1ccc(/N=C2\NC(=O)[C@H](CC(=O)Nc3ccc(Br)cc3)S2)cc1 17195213 VHIROAOVXFYNOP-HNNXBMFYSA-N 434.315 3.706 30 50 IHEA C=CCc1ccc(OC[C@@H](O)CN2CCN(c3cc(Cl)ccc3C)CC2)c(OC)c1 20109784 KAWSYYYQYHMXRS-NRFANRHFSA-N 430.976 3.947 30 50 IHEA N#Cc1c(NC(=O)CSc2nnc(C3CC3)n2C[C@@H]2CCCO2)sc2c1CCCC2 19639055 QVTLEJXBJYBBMG-AWEZNQCLSA-N 443.598 3.877 30 50 IHEA CC(C)(C)C1=NN(C(=O)[C@H](O)c2ccccc2)[C@](O)(C(F)(F)C(F)(F)C(F)(F)F)C1 12381344 BTVWJUMBRVINOZ-IUODEOHRSA-N 444.347 3.876 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(OC)ccc1OC 2776117 MEPGACBAJQTSDB-NRFANRHFSA-N 431.554 3.968 30 50 IHEA CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)C2=CC(=O)CC(C)(C)O2)C1 11879833 RNUDTNLCMBPTIT-CUVMYHFPSA-N 425.525 3.914 30 50 IHEA Cc1ncc2c(c1CNC(=O)c1ccco1)CCN(Cc1ccc(C#CC(C)(C)O)cc1)C2 12079884 PAPOUCUKAJRJBH-UHFFFAOYSA-N 443.547 3.594 30 50 IHEA COC(=O)C[C@@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OCCn2cccn2)cc1 217672379 MONIRTRCGFLYQT-HXUWFJFHSA-N 446.459 3.500 30 50 IHEA biogenic CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)c(C)c2)[C@H]1c1ccc(O)cc1 13451317 KXLCSMJGUKEIOW-JOCHJYFZSA-N 438.524 3.629 30 50 IHEA COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2ccccn2)cc1 13549340 ZEVDYLAIIAEYCX-FQEVSTJZSA-N 432.407 3.790 30 50 IHEA C=CCn1c(SCC(=O)NC[C@@H]2CCCO2)nc2scc(-c3ccc(C)o3)c2c1=O 630215 XJJKIAZIXAKBNQ-AWEZNQCLSA-N 445.566 3.600 30 50 IHEA COc1cc2c(cc1OC)CN(C(=O)CSc1nc(-c3cccnc3)ccc1C#N)CC2 663388 XQKUNZOOBUWSIL-UHFFFAOYSA-N 446.532 3.709 30 50 IHEA C=CCn1c(CNC(=O)CSc2ccccn2)nnc1SCc1cccc(C)c1 12217239 TVNSCEPFZANIET-UHFFFAOYSA-N 425.583 3.868 30 50 IHEA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 257350420 XIFOPRUQTNRWFJ-QHAPXMKLSA-N 430.541 3.808 30 50 IHEA COCCOC[C@H](C)n1c(-c2cnccn2)cs/c1=N\c1ccc(C#N)c(Cl)c1 1875255818 ZXNYUAZGSJUUEE-WQTVWLHISA-N 429.933 3.988 30 50 IHEA O=C(C[C@H]1S/C(=N\N=C\c2cccc(O)c2)NC1=O)Nc1ccc(Cl)c(Cl)c1 22171282 VJTKSPZHODVIAW-MNPVBQOISA-N 437.308 3.649 30 50 IHEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1ccc(Cl)cc1 19948793 JWUSQRVRLPEKHV-NRFANRHFSA-N 440.927 3.641 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1 34902874 JJODYIVJJCBWJV-HPTYEUTDSA-N 425.525 3.950 30 50 IHEA COc1ccc(C(=O)C[N@+]2(C)CCc3c(Br)c4c(c(OC)c3C2)OCO4)cc1 824528217 NFTBNNVFKJRTEP-HSZRJFAPSA-N 449.321 3.581 30 50 IHEA biogenic COc1ccc(-c2nnc(S)n2/N=C/c2c(C)nn(-c3ccccc3)c2C)cc1OC 1240240 IKQIJOYOSNJFOL-YDZHTSKRSA-N 434.525 3.936 30 50 IHEA C=CCSc1nnc2c(n1)O[C@@H](c1cc(OC)c(O)c([N+](=O)[O-])c1)Nc1ccccc1-2 19843140 GZFAXSGIDSCBKH-SFHVURJKSA-N 439.453 3.942 30 50 IHEA COC(=O)[C@@H]1C(=O)/C(=C(\C)NNc2nc3ccccc3c3ccccc23)C(=O)CC1(C)C 100319127 OPCJWNHKJFKZHZ-UKQGIEBLSA-N 431.492 3.936 30 50 IHEA C#CCN(Cc1ccco1)C(=O)C[C@]1(c2ccccc2C)CC(=O)N(C2CCCC2)C1=O 299771126 SRUHXGPGIWNEQT-AREMUKBSSA-N 432.520 3.579 30 50 IHEA CCOC(=O)N[C@@](Nc1sc2c(c1C#N)CC[C@@H](C)C2)(C(=O)OCC)C(F)(F)F 2191890 XFJHEMDMGIKTPT-QGHHPUGFSA-N 433.452 3.724 30 50 IHEA CC(C)CCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])/C2=N\O 95681962 DZKCJGGOCRMADC-ZZEZOPTASA-N 444.356 3.821 30 50 IHEA CCCOc1ccc(CN2C(=O)CS/C2=N\N=C\c2cccc(OC)c2OC)cc1 8770213 BGBRXJXNAUPWCN-KRLZMICPSA-N 427.526 3.958 30 50 IHEA C#CCOc1ccc([C@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 8589976 CGGTYHFBIIVACQ-QFIPXVFZSA-N 429.472 3.839 30 50 IHEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1C 19358596 RKNVEBPOTFZIDW-QFIPXVFZSA-N 438.499 3.839 30 50 IHEA C=CCOc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2ccc(N3CCCC3)nn2)cc1 65364621 SLZJNGWIPIXHHA-LJQANCHMSA-N 430.512 3.610 30 50 IHEA COC(=O)COc1ccc(Cl)cc1[C@@H]1C(C(=O)OC)=C(C)NC2=C1C(=O)CC(C)(C)C2 804357 BCAPXQITWMJBSX-HXUWFJFHSA-N 447.915 3.669 30 50 IHEA COc1ccc(C(=O)Oc2cccc(/C=N/NS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 2543229 FOWRWXUGQHKBMX-OEAKJJBVSA-N 444.896 3.880 30 50 IHEA CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)cc1 252428727 XJZVAJBZILSCMI-GJMTUYMXSA-N 430.460 3.510 30 50 IHEA Cc1ccc(C(=O)N=C2SC3=C(CCCC3)/C2=C(\O)N[C@H]2CCS(=O)(=O)C2)cc1 334158322 GXVJTQNNSSLNEB-FBZYCXNDSA-N 432.567 3.655 30 50 IHEA C[C@H]1CN(Cc2ccc3c(c2)CN(Cc2ccc(C#CC(C)(C)O)cc2)CCO3)C[C@@H](C)O1 12157638 ZQCLPGOAHGUENX-SZPZYZBQSA-N 448.607 3.813 30 50 IHEA C=CCC(O)(CC=C)[C@@H](C)NC(=O)c1cc(Cl)ccc1OC1CCN(C(C)=O)CC1 12580782 UGQQOIIYAPMAFN-MRXNPFEDSA-N 434.964 3.731 30 50 IHEA COc1ccc(-c2nn(CCC#N)cc2C(=O)Nc2ccc(C(C)=O)cc2)cc1[N+](=O)[O-] 3356877 QKPSRAARISQDCJ-UHFFFAOYSA-N 433.424 3.835 30 50 IHEA C[C@]12C[C@@H](OS(C)(=O)=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21CCC(=O)O1 71770810 YCQQBAKEXGNBHZ-RJKHXGPOSA-N 436.570 3.549 30 50 IHEA Cc1cc(N2CCN(Cc3ccc(C#N)cc3)C[C@@H]2C)nc(-c2cccc([N+](=O)[O-])c2)n1 170596350 DJYKJAVHGJHUHE-SFHVURJKSA-N 428.496 3.943 30 50 IHEA C=CCn1c(CNC(=O)c2ccccc2C(F)(F)F)nnc1SCCN1CCCC1 12190342 QVWPCKVUJMROGL-UHFFFAOYSA-N 439.507 3.601 30 50 IHEA COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)ccc1OCc1ccccc1 252327500 HIBAYBYCNIOLTE-SZORUMRNSA-N 428.488 3.661 30 50 IHEA C=CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@H](C)NC(=O)c1cccs1 2860417 JTUYSFQFRHQHMU-LBPRGKRZSA-N 448.599 3.512 30 50 IHEA COc1cc(CC/N=C/c2ccccc2OC)c(OC)cc1I 95705055 XFKJLNFJWQOJQL-UDWIEESQSA-N 425.266 3.979 30 50 IHEA in-vitro C=CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC 2947426 IFKJTIOFFICHQU-MHWRWJLKSA-N 426.856 3.888 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(N(C)C)cc2)cc1 9236381 WOEUURYPPQFOLX-IRLDBZIGSA-N 436.508 3.519 30 50 IHEA C=CCOc1ccc(Br)cc1/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O 12343907 MKRURUXWTZZGRX-VBKFSLOCSA-N 427.254 3.680 30 50 IHEA COc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)s3)C2)cc1OC 14978191 DQGXLLTZTFDVFH-GOSISDBHSA-N 427.566 3.983 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@@H]12)Oc1ccc(Cl)c(Cl)c1 15306609 MNLPKDSJBRFWGA-LRDDRELGSA-N 437.345 3.812 30 50 IHEA CCN1[C@H](c2ccc(Cl)cc2)[C@H](CNCc2ccc(C#CCCO)cc2)C[C@]1(C)CO 249697876 VEOCVZFBWDDNDO-SKBVVQJISA-N 441.015 3.998 30 50 IHEA CC1([C@@H]2CC[C@@H]3[C@@H]4CC[C@@H]5CC6(CC[C@]5(C)[C@@H]4[C@@H](O)C[C@]32/C=N/O)OCCO6)OCCO1 253499810 OQYPQCQNRCWUEG-BCXOUVHVSA-N 449.588 3.562 30 50 IHEA biogenic Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 856700 QYWQHIDCLMDJFD-NRFANRHFSA-N 446.463 3.768 30 50 IHEA COc1cc([C@@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)cc(OC)c1OC 1010076 HFJTWOKRPYXTLB-JOCHJYFZSA-N 449.507 3.714 30 50 IHEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O 9559944 IGOSTFZBAVVBGU-DLBZAZTESA-N 437.492 3.812 30 50 IHEA CCOC(=O)C1(NC(=O)/C=C(\Br)C(=O)c2ccc(OC)cc2)CCCCC1 19898868 MKKKAUTXNYYQAE-SSZFMOIBSA-N 438.318 3.539 30 50 IHEA C#CCCC1(CCNC(=O)C2(Nc3ccccc3)CCN(C(=O)OC(C)(C)C)CC2)N=N1 2325900192 OJTGPSHTFPBLEX-UHFFFAOYSA-N 439.560 3.950 30 50 IHEA CC1=C(C(=O)OCCOC(C)C)[C@H](c2coc3ccccc3c2=O)C2=C(CCCC2=O)N1 2758211 RXZYSMCJWAVVCO-QFIPXVFZSA-N 437.492 3.729 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1cccs1 239165322 NYELOHXUYPMYHA-CYFODOTGSA-N 429.538 3.847 30 50 IHEA CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](OC(C)=O)C[C@]12C 253500092 VWUYCCFTZNMQOR-LYMFRZOXSA-N 444.499 3.597 30 50 IHEA biogenic CCOc1cc(C#N)ccc1O[C@@H]1C(=O)N(C[C@H]2CCCO2)[C@H]1c1cc(F)ccc1F 245225550 XZDRWZGSRKFBCX-XGRCMKMKSA-N 428.435 3.745 30 50 IHEA CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)cc1 252428725 XJZVAJBZILSCMI-CQCQFAPMSA-N 430.460 3.510 30 50 IHEA O=[N+]([O-])c1ccc(Sc2nc[nH]n2)c(/C(O)=N/C2CCN(Cc3ccccc3)CC2)c1 328590763 YBJCZDBYDXPBRR-UHFFFAOYSA-N 438.513 3.833 30 50 IHEA COc1ccc(C(=O)C[N@@+]2(C)CCc3c(Br)c4c(c(OC)c3C2)OCO4)cc1 824528218 NFTBNNVFKJRTEP-QHCPKHFHSA-N 449.321 3.581 30 50 IHEA biogenic CCOc1cc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)ccc1O 8743930 OQCJTNWVCDFNLX-QGZVFWFLSA-N 441.440 3.564 30 50 IHEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2OC)c1 9559877 FTCFCYFBPCFZLK-RDTXWAMCSA-N 437.492 3.725 30 50 IHEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc([N+](=O)[O-])c1O 19631448 ZIQMAORRANWURA-CJNGLKHVSA-N 440.427 3.843 30 50 IHEA CCn1cc(/N=C2\S[C@H](CC(=O)Nc3ccc(C)cc3)C(=O)N2[C@H]2CC[C@H]2C)cn1 1875255251 TWFZRIZQWMTOAS-KARCNXDBSA-N 425.558 3.970 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1cc(OC)c(OC)cc1OC 809884 GVAPYZLSTQJDEF-NRFANRHFSA-N 435.476 3.844 30 50 IHEA O=C(C1=C(O)C(=O)N(C[C@H]2CCCO2)[C@H]1c1cccc(Br)c1)c1ccco1 1120616 JYEZCLMGLBLDGW-PBHICJAKSA-N 432.270 3.799 30 50 IHEA COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccccc1OCc1ccccc1C#N 1119713 AULIIUMCIUATOB-OAQYLSRUSA-N 430.460 3.601 30 50 IHEA C=CCN(Cc1cn(-c2ccccc2)nc1-c1cccc(OC)c1)[C@H]1CCS(=O)(=O)C1 20514218 OIVMJKBBWVVISF-QFIPXVFZSA-N 437.565 3.723 30 50 IHEA CC(C)Cc1nnc(N=C(O)CN(C)C(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)s1 328592239 WZBSVRGMRLGZOA-UHFFFAOYSA-N 446.533 3.605 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(OC)cc2)cc1 8837775 WKYVIVZQDXXSTG-GOSISDBHSA-N 437.477 3.647 30 50 IHEA C=CCCOCCNC(=O)N1CC[C@](c2nc(-c3cccc(F)c3)no2)(C(F)(F)F)C1 952894922 UZDHMWOCLBALKY-IBGZPJMESA-N 442.413 3.684 30 50 IHEA N#Cc1ccc(S(=O)(=O)Nc2nnc(-c3ccsc3)s2)cc1Br 225713552 WIDXHLOWNLFQRC-UHFFFAOYSA-N 427.330 3.702 30 50 IHEA CCOC1(OCC)[C@H](C=Cc2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)C1(OCC)OCC 1857795378 CNNIWWDRCRKZFB-LJQANCHMSA-N 429.473 3.810 30 50 IHEA C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCc1ccc([N+](=O)[O-])cc1 2868622 JAOAJVJKNOLHTP-UHFFFAOYSA-N 439.497 3.603 30 50 IHEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc(Cl)cc1 19948788 JWUSQRVRLPEKHV-OAQYLSRUSA-N 440.927 3.641 30 50 IHEA CN(C(=O)c1ccc(S(=O)(=O)NCCC#N)cc1)c1ccc(C(F)(F)F)cc1Cl 439115351 GNYMOXMYOBEOMO-UHFFFAOYSA-N 445.850 3.827 30 50 IHEA C=CCN1C(=O)/C(=C/c2c(NCc3ccco3)nc3ccc(C)cn3c2=O)SC1=S 1103767 WILJQVMHIMLHOE-YBEGLDIGSA-N 438.534 3.595 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nc2sc(C)c(C)c2c1=O 8970954 UEINSOYHWLXNNW-UHFFFAOYSA-N 430.511 3.900 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccs2)cc1Cl 20233981 SCCXDBWYHDCKKD-GOSISDBHSA-N 434.945 3.940 30 50 IHEA C=CCC1(CC=C)CCCN1C(=O)C[C@H]1C(=O)NCCN1Cc1ccccc1C(F)(F)F 55344368 RVNKIVNQTOPOEO-FQEVSTJZSA-N 449.517 3.909 30 50 IHEA C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccc(OC)cc1 9264630 FJHZMASXDDAMKJ-UHFFFAOYSA-N 449.580 3.581 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccc(F)cc1 20029081 ZBENHSAYFWWXHA-XFPJRNFQSA-N 441.499 3.925 30 50 IHEA NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1C1CCN(Cc2ccccc2)CC1 9049072 ZVBODLCNXLCNDK-UHFFFAOYSA-N 430.577 3.987 30 50 IHEA Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C(=O)C#Cc4ccccc4)CC3)cc2)n1 15068006 XVBUIUDRXMIHPW-UHFFFAOYSA-N 426.520 3.718 30 50 IHEA CCN/C(=N\c1ccc2c(c1)OCO2)S[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1=O 18208153 QDAKGKUVLABXHW-QGZVFWFLSA-N 431.901 3.731 30 50 IHEA N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)C2(c3ccc(Cl)cc3)CC2)c1 754786090 IEZNNMIHTHJPFT-UHFFFAOYSA-N 439.718 3.511 30 50 IHEA CNC(=O)C[C@@H]1S/C(=N/c2cccc(Cl)c2)N(Cc2cc(F)ccc2OC)C1=O 1875263224 PUYGVJLWKLIJRT-OVJLLXBISA-N 435.908 3.756 30 50 IHEA COc1cc(/C=N/N=C(N)N)ccc1OCc1c(C)c(C)c(Br)c(C)c1C 6766262 ZRSVMHWJINSKDZ-PGGKNCGUSA-N 433.350 3.878 30 50 IHEA CC[C@@H]1CN([C@H](CC)C(O)=Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CCO1 328590016 VPIQEBVMGWMQTF-WOJBJXKFSA-N 437.606 3.647 30 50 IHEA C[C@@H]1C[C@H](N=C2NS(=O)(=O)c3ccccc32)CCN1Cc1ccc(Br)cc1 1875381058 IUMNMWPYNOWRGP-RHSMWYFYSA-N 448.386 3.541 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1C 19928632 UDVYMCOJDFDDRL-OAQYLSRUSA-N 426.488 3.673 30 50 IHEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1)[C@@H]1C[C@@H]31 244673581 HRXVNXHYKQYBQN-RHWCJKNGSA-N 437.839 3.895 30 50 IHEA C/C=C(\C)C(=O)O[C@@H]1[C@@H]2C(C)=CC(=O)C2=C(C)C[C@@H]2OC(=O)[C@](C)(OC(=O)/C(C)=C/C)[C@H]21 1848442105 MZEJRNQTOJWWBW-QAGKMMFUSA-N 442.508 3.540 30 50 IHEA CC1(C)CC(=O)C2=C(C1)N(c1ccccc1)C(=O)[C@]2(NC(=O)c1cccnc1)C(F)(F)F 2411672 FXCAXUOWBDLEOY-QFIPXVFZSA-N 443.425 3.803 30 50 IHEA C=CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC 2919461 IQJRGXRLYDKUSI-LFIBNONCSA-N 428.897 3.745 30 50 IHEA COc1cc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc(OC)c1OC(C)=O 19849104 XMVJOJVGUXDBLL-WPWMEQJKSA-N 447.535 3.934 30 50 IHEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1/N=C/c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 253387521 JEVSHMCMAQZPOA-JDBUDTDXSA-N 443.459 3.561 30 50 IHEA CCCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)cc1OC 2190638 RCHAQFKHOJTUGU-QFIPXVFZSA-N 429.513 3.642 30 50 IHEA C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCCOc1ccc(OC)cc1 2872086 QHGGZJBEWGFUNL-UHFFFAOYSA-N 442.516 3.964 30 50 IHEA COc1cccc(/C=N/N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1OC 13153711 LJESWOWFPQXGMM-XPPBDTGNSA-N 438.483 3.930 30 50 IHEA CC(C)(O)C#Cc1ccc(CN2CCC3(CC2)C[C@@H]3C(=O)N2CCc3ccccc3C2)cc1 15008943 GBXVLFAKHXSZDM-AREMUKBSSA-N 442.603 3.996 30 50 IHEA C[C@@H]1CN(C(=O)c2cc(O)nc3ccc([N+](=O)[O-])cc23)C[C@@]1(C)C/N=C(/O)OC(C)(C)C 328593881 UYCRJSVKTJWJMT-MCMMXHMISA-N 444.488 3.676 30 50 IHEA Cc1ccc(-n2c(SCC(O)=Nc3nn[nH]n3)nnc2-c2ccc(Cl)cc2)cc1 328597274 GLMZYSFECNBXMG-UHFFFAOYSA-N 426.893 3.790 30 50 IHEA CC1=C(C(=O)Nc2ccc(C)cn2)[C@H](c2cnc3ccccc3n2)C2=C(CCCC2=O)N1 13300461 FPZCVFHJKPSLSG-DEOSSOPVSA-N 425.492 3.940 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)c(C)c1 9353222 DZHJLMAHEPQABQ-JOCHJYFZSA-N 438.524 3.542 30 50 IHEA C[S@](=O)Cc1ccc(Cl)c(NS(=O)(=O)c2cc(Br)cc(C#N)c2)c1 225464159 QQBUQLUFJBJGPB-QHCPKHFHSA-N 447.763 3.653 30 50 IHEA C=CCc1ccc(OCC(=O)N2CC[C@H]3[C@@H](CCN3C(=O)OC(C)(C)C)C2)c(OC)c1 241316678 LTZJIRNGIBQJIY-OALUTQOASA-N 430.545 3.660 30 50 IHEA COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)ccc1OCc1ccccc1 252327501 HIBAYBYCNIOLTE-ZPXGBCBLSA-N 428.488 3.661 30 50 IHEA C#CCCC1(CCNC(=O)[C@H]2Cc3ccccc3CN2C(=O)c2ccccc2Cl)N=N1 2325900434 YTWREFJBQDHJHO-OAQYLSRUSA-N 434.927 3.989 30 50 IHEA COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3O)n2)cc1 4044985 BDEGVDFOAFGIRF-ZMOGYAJESA-N 431.456 3.981 30 50 IHEA COc1ccc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O 95483556 LHRKKMBWLJUNJS-KSFYIVLOSA-N 441.524 3.727 30 50 IHEA biogenic COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 96300442 SFUIDVQALIWUFE-JOCHJYFZSA-N 447.491 3.569 30 50 IHEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccco1 12378771 YYGVLRXZYMZJPY-DKNGMTOASA-N 425.297 3.927 30 50 IHEA CC(C)(C)OC(=O)N1CCC(Oc2ccc([N+](=O)[O-])cc2B2OC(C)(C)C(C)(C)O2)CC1 170004698 SJJUFOXFFUYVOP-UHFFFAOYSA-N 448.325 3.672 30 50 IHEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(Br)ccc2O)cc1OC 1475976 RFCGGKVYLFCQGL-DJKKODMXSA-N 435.303 3.975 30 50 IHEA COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)Nc1ccccc1 6101781 DKWGYPLORKUBIB-HZHRSRAPSA-N 439.493 3.927 30 50 IHEA CC1=C(C(=O)OC(C)C)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CC(C)(C)CC2=O)N1 19227895 HENVBAUQOMXNRX-HXUWFJFHSA-N 442.468 3.879 30 50 IHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1 1203857 VSLUNCLOYSJTRX-UWJYYQICSA-N 440.496 3.921 30 50 IHEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2cc(OC)ccc2OC)C3)ccc1O 9560001 GDCUNHHAPUCVHZ-QAPCUYQASA-N 437.492 3.812 30 50 IHEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc([N+](=O)[O-])c1 20171444 QXYVKBPGCMINBH-OAQYLSRUSA-N 437.496 3.905 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc2c(cc1Br)OCO2 676070 FNTUYMRWRDFUQG-SFHVURJKSA-N 434.286 3.709 30 50 IHEA C=CCn1c(CNC(=O)c2ccc(OC)c(OC)c2)nnc1SCc1ccc(F)cc1 2860427 FJEHJABUKQIBQP-UHFFFAOYSA-N 442.516 3.843 30 50 IHEA CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(OCc2ccccc2)cc1 2885401 XYZLOEMJMIRDIK-UHFFFAOYSA-N 449.532 3.736 30 50 IHEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2cccc(OC)c2O)C1=O 9721126 YUVLMKMSUQVFJO-WJDWOHSUSA-N 442.449 3.853 30 50 IHEA N#Cc1nc(-c2ccc(Cl)cc2)oc1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 227155601 URUJIOCTJFPOLZ-UHFFFAOYSA-N 446.891 3.517 30 50 IHEA FC(F)(Cl)c1nnc(S)n1/N=C/c1c[nH]nc1-c1ccc(Br)cc1 13959780 CZUJHKVSDLUKRK-KPSZGOFPSA-N 433.669 3.890 30 50 IHEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1ccc(C(F)(F)F)cc1)C2 14536129 GCBQNWAZWDWGGW-GOSISDBHSA-N 432.490 3.971 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OC)cc2)cc1C 19928629 AFFXAPGOIWINFB-QFIPXVFZSA-N 438.524 3.542 30 50 IHEA C=CCn1c(SCC(=O)c2ccc(OC)cc2)nnc1[C@@H](C)NC(=O)c1ccccc1 2876912 XDHSCMWEILNTMT-MRXNPFEDSA-N 436.537 3.939 30 50 IHEA O=C(C1=C(O)C(=O)N(CCO)[C@@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 9087143 PJOKLKHGODBERS-MRXNPFEDSA-N 436.689 3.673 30 50 IHEA COc1ccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@@H]3C2=O)c(OC)c1 16213613 JPPRAYGRYDROSC-NHSRLQQBSA-N 438.483 3.930 30 50 IHEA COc1cc(/C=C2\SC(=Nc3ccc(F)cc3)N(C)C2=O)ccc1O[C@@H](C)C(=O)O 252627723 SAFOJKMWXHIUDH-BXQYWKRASA-N 430.457 3.920 30 50 IHEA C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(Br)o2)cc1 677260 GKUMUMVPJMASCG-UHFFFAOYSA-N 425.304 3.657 30 50 IHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)c(O)c1 18128075 ZHSRUSMLCHYICW-NRFANRHFSA-N 429.513 3.585 30 50 IHEA CCOc1ccccc1[C@@H]1C(C(=O)OC(C)C)=C(C)NC2=C1C(=O)[C@H](C(=O)OC)[C@H](C)C2 239302502 FJJFLTUHASQRSS-YFZFPPMRSA-N 441.524 3.650 30 50 IHEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c(OC)c1 9008363 OEYGOXQXBXVXKR-QFIPXVFZSA-N 430.460 3.877 30 50 IHEA C=CCc1ccc(OCC(=O)N2CC[C@@H]3[C@H](CCN3C(=O)OC(C)(C)C)C2)c(OC)c1 241316680 LTZJIRNGIBQJIY-RTBURBONSA-N 430.545 3.660 30 50 IHEA O=C(C1=C(O)C(=O)N(C[C@@H]2CCCO2)[C@@H]1c1cccc(Br)c1)c1ccco1 1120624 JYEZCLMGLBLDGW-WMLDXEAASA-N 432.270 3.799 30 50 IHEA COc1ccc(/C=N/N=C2\NC(=O)[C@H](Cc3cccc(C(F)(F)F)c3)S2)cc1OC 2304396 CTKXFKYEFIVIMC-PKOLSWDWSA-N 437.443 3.887 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@@H]12)Oc1cccc(C(F)(F)F)c1 20598127 GDFLYRPSKIETNA-CJNGLKHVSA-N 436.452 3.524 30 50 IHEA CC[C@H]1CN([C@H](CC)C(O)=Nc2ccc(C)c(S(=O)(=O)N3CCCCC3)c2)CCO1 328590015 VPIQEBVMGWMQTF-VQTJNVASSA-N 437.606 3.647 30 50 IHEA N#Cc1cc(N2CCC[C@H](c3ccn[nH]3)C2)cc(N2CCC[C@H](c3ccn[nH]3)C2)c1[N+](=O)[O-] 301976707 DWHRILXGMXNCJU-IRXDYDNUSA-N 446.515 3.681 30 50 IHEA COC(=O)C[C@H](C1=C(O)C(=O)c2ccccc2C1=O)c1ccc(OCCn2cccn2)cc1 217672470 MONIRTRCGFLYQT-FQEVSTJZSA-N 446.459 3.500 30 50 IHEA biogenic C=CCNc1nc(Nc2cccc([N+](=O)[O-])c2)nc(OC(C(F)(F)F)C(F)(F)F)n1 2495676 TYMLTBFFYPMQNZ-UHFFFAOYSA-N 438.288 3.993 30 50 IHEA biogenic COc1cc(OC)c(/C=N/n2cnc3sc4c(c3c2=O)CCCC4)cc1Br 9334868 ODLORVASSXJCIJ-LSFURLLWSA-N 448.342 3.999 30 50 IHEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S1)c1ccc([N+](=O)[O-])cc1 12342979 YNRIBLNLVLIQGN-BRUSPLQXSA-N 445.888 3.589 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@H]3CCCO3)[C@@H]2c2ccc(N(C)C)cc2)cc1 9275420 WOEUURYPPQFOLX-IFMALSPDSA-N 436.508 3.519 30 50 IHEA CC(C)c1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 19884103 SPEZFTLIBMIKRO-JOCHJYFZSA-N 438.524 3.704 30 50 IHEA CCOc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 20264958 PMXNHVPABBTPKI-QFIPXVFZSA-N 438.524 3.624 30 50 IHEA O=C1CCCC2=C1[C@@H](c1ccc(F)cc1)CC(=O)N2Nc1cc(=O)[nH]nc1-c1ccccc1 12376895 NTGOLODAISGWAY-GOSISDBHSA-N 444.466 3.926 30 50 IHEA Cc1ccc(S(=O)(=O)N/C(=N/c2nc(C)cc(C)n2)NCc2ccc(Cl)cc2)cc1 18115607 QAEDGQRVXDQPSN-UHFFFAOYSA-N 443.960 3.811 30 50 IHEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(F)cc2)C3)cc([N+](=O)[O-])c1O 19631452 ZIQMAORRANWURA-CZUORRHYSA-N 440.427 3.843 30 50 IHEA COc1cc2c(cc1O)CCN(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@H]4C[C@@H]31)[C@@H]2C 1772492349 LKNRIAFOBSDUTE-SWKMFLRFSA-N 441.568 3.847 30 50 IHEA C[C@H](/N=C1/NS(=O)(=O)c2ccccc21)c1nc(Cc2c(Cl)cccc2Cl)no1 761361710 SFHVEKKECXOUIW-JTQLQIEISA-N 437.308 3.767 30 50 IHEA COc1ccc([C@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 1463494 DWIBQYBEMBAJNB-NRFANRHFSA-N 434.448 3.779 30 50 IHEA COc1cccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)c1OC 8744123 CIWWOIIKMRNQIJ-NRFANRHFSA-N 438.524 3.542 30 50 IHEA N#Cc1cccc(COc2ccc(NC(=O)CNc3ccc(C(N)=O)cc3)cc2Cl)c1 1875261382 VMEDYDQBHCYRLX-UHFFFAOYSA-N 434.883 3.940 30 50 IHEA CCOC(=O)CCc1c(C)nc(SCC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C 804099 BAFITYGLRFXZQR-UHFFFAOYSA-N 426.494 3.770 30 50 IHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 1203735 ZHRONQWFOSFDES-DYESRHJHSA-N 440.496 3.921 30 50 IHEA O=C(C[C@@H]1S/C(=N/c2ccccc2)N(C[C@H]2CCCO2)C1=O)Nc1ccc(F)cc1 253415902 AMHZEIDWEBSMGO-CJTZNXQCSA-N 427.501 3.965 30 50 IHEA C[C@H]1C[C@@H](N=C2NS(=O)(=O)c3ccccc32)CCN1Cc1ccc(Br)cc1 1875381060 IUMNMWPYNOWRGP-YOEHRIQHSA-N 448.386 3.541 30 50 IHEA C#CCN1C(=O)[C@@](O)(CC(=O)c2cc(C)c(C)cc2C)c2cc(Br)ccc21 1066270 NUIDVJYNPVKWNJ-JOCHJYFZSA-N 426.310 3.815 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@H]1c1ccccc1F 20135465 HXCOUXBQZOGUCD-OAQYLSRUSA-N 426.488 3.754 30 50 IHEA Cc1cc(C)nc(NS(=O)(=O)c2ccc(N/C=C\C(=O)c3ccc(F)cc3)cc2)n1 8576347 LJSPHTJCTZQJEB-QXMHVHEDSA-N 426.473 3.842 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@H]1c1ccc(O)cc1 12438458 MLCNVOJRTLKANY-JOCHJYFZSA-N 438.524 3.629 30 50 IHEA O=C(ON1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O)c1ccccc1Br 59596580 GBURYYVJNXPJEM-UHFFFAOYSA-N 441.193 3.879 30 50 IHEA COC(=O)c1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2c(C)[nH]c3ccccc23)cc1 143601137 LIFGURQFZLMSDE-JOCHJYFZSA-N 432.476 3.790 30 50 IHEA O=C1C=C(Nc2ccccc2)S/C1=C\c1ccccc1OCC#CC1(O)CCNCC1 1772715454 MNBFWJHQKGWLFF-QJOMJCCJSA-N 432.545 3.794 30 50 IHEA C[C@H](NC(=O)CO/N=C1/C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)C(=O)O 1848443815 BIQQJSWPUILQKQ-RUTOWZHDSA-N 446.588 3.662 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1cccc(OC)c1 1059561 NSFADQFLKPUWMA-UHFFFAOYSA-N 438.509 3.657 30 50 IHEA O=C(O)c1ccc(N/C(S)=N/[C@@H](NC(=O)c2ccco2)C(Cl)(Cl)Cl)cc1 8680800 PIYZJAXNXSJEHH-CYBMUJFWSA-N 436.704 3.802 30 50 IHEA Cc1ccc(NC(=O)CN2C(=O)/C(=N\N=C\c3cccc([N+](=O)[O-])c3)c3ccccc32)cc1 1500641 VVOCWQLXLQXNGV-BYQOOLQGSA-N 441.447 3.712 30 50 IHEA CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)ccc1OCC(=O)O 4364005 JMVOZZLCJZNQJO-UHFFFAOYSA-N 425.481 3.592 30 50 IHEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](NCC1(c3ccccc3)CCCC1)C2 14754849 HDWCKVGRSGNOAQ-QFIPXVFZSA-N 448.611 3.500 30 50 IHEA C[C@H]1CN(C(=O)/C=C/c2ccccc2)/C(=N/c2cccc(S(=O)(=O)N(C)C)c2)S1 137049177 DALKXFNNMNBFSY-RVTUPSHWSA-N 429.567 3.602 30 50 IHEA N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1 207101276 RHFIAUKMKYHHFA-UHFFFAOYSA-N 440.498 3.515 30 50 IHEA in-vitro CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1 33785379 XQXIIYDDWCIRTG-NGVQZCTJSA-N 429.488 3.780 30 50 IHEA CN1CCC(N(c2ccc(Br)cc2)S(=O)(=O)c2cccc(C#N)c2)CC1 170617402 YCLJPQSJAFWARK-UHFFFAOYSA-N 434.359 3.610 30 50 IHEA C[S@@](=O)Cc1ccc(Cl)c(NS(=O)(=O)c2cc(Br)cc(C#N)c2)c1 225464196 QQBUQLUFJBJGPB-HSZRJFAPSA-N 447.763 3.653 30 50 IHEA CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C3/CCCc4ccccc43)NC2=O)cc1 15746712 BETYBEKMGUUOLX-HOIQBIFOSA-N 436.537 3.742 30 50 IHEA O=C(/C=C/c1ccc2c(c1)OCO2)C[C@@]1(O)C(=O)N(CCc2ccccc2)c2ccccc21 1132132 XYPUWVRWZNQIGF-GMTSLGDESA-N 441.483 3.865 30 50 IHEA C#CCOc1ccc([C@@H]2C(C(=O)OC)=C(C)NC3=C2C(=O)c2ccccc23)cc1OCC 8589977 CGGTYHFBIIVACQ-JOCHJYFZSA-N 429.472 3.839 30 50 IHEA CC(=O)c1cccc(NC(=O)C[C@@H]2S/C(=N\N=C(/C)c3ccc(Cl)cc3)NC2=O)c1 12378807 ZACPRRJPVSGZGR-SAMQYFKISA-N 442.928 3.883 30 50 IHEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 239121050 JEVSHMCMAQZPOA-PPMYUTJDSA-N 443.459 3.561 30 50 IHEA CC(C)(C)OC(=O)[C@@H]1[C@H](c2ccc(C#N)cc2)c2c(OC(C)(C)C)n[nH]c2C[C@]1(C)O 252516091 QAVITJVFLRRINX-VUMVONDWSA-N 425.529 3.856 30 50 IHEA C=CCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(OC)cc1OC 16393956 DIYLTIJULYCZOT-OAQYLSRUSA-N 439.537 3.700 30 50 IHEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccccc1 20101405 XIFZHTPMZDKPPS-FQEVSTJZSA-N 438.436 3.818 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ncccn3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 1153674 FXKZDQJAWOHRKK-IBGZPJMESA-N 446.419 3.566 30 50 IHEA CC(C)(O)C#Cc1ccc(C(=O)N2CCC[C@](CO)(Cc3cccc(Cl)c3)C2)cc1 12433051 ZUWPYBOUHIZIEC-VWLOTQADSA-N 425.956 3.920 30 50 IHEA CCOC1(OCC)[C@@H](C=Cc2ccc([N+](=O)[O-])cc2)C(C#N)(C#N)C1(OCC)OCC 1857795377 CNNIWWDRCRKZFB-IBGZPJMESA-N 429.473 3.810 30 50 IHEA N#C[C@@H]1CN(Cc2cn(-c3ccccc3)nc2-c2ccncc2)C[C@]12C(=O)Nc1ccccc12 1875255781 GWOFLHPJHGDRFW-ZBLYBZFDSA-N 446.514 3.780 30 50 IHEA C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H](N(C)Cc1csc(C)n1)C2 14540709 WDQAUSGONKHFID-IBGZPJMESA-N 427.618 3.840 30 50 IHEA N#Cc1nc(-c2ccc(Cl)cc2)oc1N1CCC(S(=O)(=O)N2CCCCC2)CC1 1857798744 WHVDPAGCIFJNRA-UHFFFAOYSA-N 434.949 3.651 30 50 IHEA C=CCOc1cccc(C(=O)N2CCC3(CC2)C[C@@H]3C(=O)NCCCc2ccncc2)c1 14882184 VXHRKJFKONGCJQ-HSZRJFAPSA-N 433.552 3.638 30 50 IHEA O=C(/C=C/c1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1C(=O)c2ccccc2C1=O 100488096 UUSBAOYUXQGGCF-NTCAYCPXSA-N 431.469 3.765 30 50 IHEA O=C(NCC#Cc1cccc(C(F)(F)F)c1)NC[C@H](O)COc1cccc2ccccc12 1875253337 IMHJLUIXVVTNFY-FQEVSTJZSA-N 442.437 3.949 30 50 IHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 9353774 KADYCYCAUPMXSV-GOSISDBHSA-N 430.844 3.863 30 50 IHEA C=CCN1C(=O)/C(=C\c2ccc(OCc3ccc(F)cc3)c(OCC)c2)C(=O)NC1=S 15722550 LAFNJOPZFQHKIS-PDGQHHTCSA-N 440.496 3.616 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC(C)C)cc2)[C@@H]1c1ccco1 19956660 PLDGJUFWBRDXBZ-NRFANRHFSA-N 426.513 3.987 30 50 IHEA C[C@@H](c1cccs1)N1C(=O)[C@@H](CC(=O)NCCCN(C)C)S/C1=N\c1ccccc1 1875260316 QKYJOTBEISJFHH-HPBANFDTSA-N 444.626 3.899 30 50 IHEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1 6460136 VGYROVTZJVRTNA-FQEVSTJZSA-N 427.428 3.755 30 50 IHEA CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\N=C(/C)c3ccc(F)cc3)NC2=O)cc1 15768387 PTZZSEVTBNMFCA-PYGAFPFSSA-N 428.489 3.565 30 50 IHEA COc1cc(/C=N/n2c(S)nnc2-c2ccc(Br)cc2)cc(OC)c1OC 2546663 ADXSZTHYJBLWFG-KEBDBYFISA-N 449.330 3.904 30 50 IHEA CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nncs2)ccc1O 8742791 VJQLZSSQEGZCJN-SFHVURJKSA-N 437.477 3.734 30 50 IHEA CC(C)(O)C#Cc1ccc(C(=O)NCCN2Cc3ccccc3O[C@@H](c3ccccc3)C2)o1 12031077 ACBIRMGVYNRQAS-RUZDIDTESA-N 444.531 3.768 30 50 IHEA COc1ccc(-c2c(C#N)c(N)nc(SCC(=O)OCc3ccccc3)c2C#N)cc1 19904885 LMBXVCAOZQKLEV-UHFFFAOYSA-N 430.489 3.918 30 50 IHEA O=C(C[C@@H]1S/C(=N\N=C\c2cccc(O)c2)NC1=O)Nc1cccc(Cl)c1Cl 22184742 KIOHEGCHUPFBQO-SLSPDHCBSA-N 437.308 3.649 30 50 IHEA COc1ccc(-c2csc(C3=C(N)N(CCCc4nc5ccccc5[nH]4)CC3=O)n2)cc1 218515657 VDFCIUNXGFJRDL-UHFFFAOYSA-N 445.548 3.840 30 50 IHEA O=C(O)c1ccccc1N/N=C1\C(=O)N(c2ccccc2)N=C1c1ccc([N+](=O)[O-])cc1 8398119 RPPSCZDNYOVZFQ-GFMRDNFCSA-N 429.392 3.512 30 50 IHEA CC(=O)OC[C@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 254877135 DTAHVNJOQVGRGJ-CGJHZZFZSA-N 432.557 3.744 30 50 IHEA CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@]12C 1772492048 JZPSRZBVUXAFOV-QYKVJOHESA-N 426.509 3.504 30 50 IHEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](NCc1ccccc1OC(F)(F)F)C2 14537824 KBUNBTCZRSEIHK-QGZVFWFLSA-N 448.489 3.851 30 50 IHEA C=CCNC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CCCC2 2677505 SOLHHVFRIHNQBS-UHFFFAOYSA-N 430.526 3.821 30 50 IHEA Cc1cc(=O)oc2cc3c(cc12)[C@@H](C)CC(C)(C)N3CCCC(=O)ON1C(=O)CCC1=O 100655482 ABNZEGUYPHJPQI-HNNXBMFYSA-N 440.496 3.581 30 50 IHEA CCOc1cccc(-c2nc(CCn3c(C)cc(O)cc3=O)n(-c3cccc(C#N)c3)n2)c1 1875349171 PJWXKZTZSUGTGG-UHFFFAOYSA-N 441.491 3.623 30 50 IHEA COCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccc(O)cc1 2774770 YPMQABYHJAQIBO-NTKDMRAZSA-N 433.504 3.943 30 50 IHEA CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 20135699 HMHNDEIAMMKEAN-NRFANRHFSA-N 437.496 3.905 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F 33834245 KDXHMEZVUDMKTE-NGVQZCTJSA-N 429.488 3.780 30 50 IHEA O=C(c1ccc(COCC(F)(F)C(F)F)cc1)N1N=C(C(F)F)C[C@]1(O)C(F)F 8455423 NSVMRAFWGOZPLM-INIZCTEOSA-N 434.283 3.524 30 50 IHEA C#CCOc1ccc(C2C3=C(CCCC3=O)N(CC(=O)O)C3=C2C(=O)CCC3)cc1OCC 19913930 FCKPYHBZYHNZFR-UHFFFAOYSA-N 449.503 3.595 30 50 IHEA O=C(Nc1ccnn1C1CCN(Cc2ccc(C#CCCO)cc2)CC1)c1cccc(F)c1 12458631 RKNVCAOVFMHUFB-UHFFFAOYSA-N 446.526 3.846 30 50 IHEA CCOc1cc(/C=N/O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 104036273 GQSPQWUYJYVULG-GIJQJNRQSA-N 442.209 3.985 30 50 IHEA C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OCC)c1OCc1ccc(C)cc1 1124797 VNUKCDMZOASYJE-UHFFFAOYSA-N 436.533 3.616 30 50 IHEA CCOC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccco2)nc1C 9333862 ZGXREWNPPLHHFW-AWEZNQCLSA-N 428.422 3.597 30 50 IHEA NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1C[C@@H]1COc2ccccc2O1 218537090 WGHUNFSFQDNTNB-OAHLLOKOSA-N 439.924 3.816 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc([N+](=O)[O-])cc1 2835358 LAKIRQYTBAPQOI-UHFFFAOYSA-N 425.470 3.779 30 50 IHEA CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)[C@H]2COc3ccccc3O2)cc1 14973647 FKQOAUOKCBWQGG-RUZDIDTESA-N 428.488 3.853 30 50 IHEA CC#CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C/C=C/c3ccco3)CC2)C1=O 14980614 VHRUZLGAUFEQSM-AWQUAADZSA-N 449.526 3.701 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1OCC 19634113 FJAISKBNFCNGLG-UQIDSAAFSA-N 441.524 3.652 30 50 IHEA O=S(=O)(Nc1ncccn1)c1ccc(/N=C(\O)c2ccc(Br)cc2)cc1 800950 BKTFDBBOMZMAIE-UHFFFAOYSA-N 433.287 3.676 30 50 IHEA C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O 981401 JSCIEAHPUXZGSX-XDHOZWIPSA-N 440.452 3.521 30 50 IHEA C=CCN(CC=C)C(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 11969085 UEEUHFPBXHZOBT-UHFFFAOYSA-N 429.480 3.750 30 50 IHEA CSCC[C@H](/N=C(/O)OC(C)(C)C)C(=O)N1[C@H]2CC[C@H]1[C@H](C(=O)OC(C)(C)C)C2 328591915 APXYYQKGXZVAFO-FZKCQIBNSA-N 428.595 3.558 30 50 IHEA COc1ccc(/C=C2/SC(=S)N(/N=C/c3cc([N+](=O)[O-])ccc3O)C2=O)c(OC)c1 2883596 RYYLHTBDRRUJCP-FFTIOUOVSA-N 445.478 3.553 30 50 IHEA COc1ccccc1/C=N/N=C1/NC(=O)[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)S1 15767556 YPUYZXJUJFVHLU-CBVHTYNASA-N 430.917 3.607 30 50 IHEA C#C[C@@](C)(CC)NC(=O)c1cc2nc(-c3ccc(OC)c(OC)c3)cc(C(F)(F)F)n2n1 978069 DCXPZICUVPCMQS-NRFANRHFSA-N 446.429 3.964 30 50 IHEA CCOc1ccccc1[C@@H]1C(C(=O)c2ccc(OC)c(C)c2)=C(O)C(=O)N1CCN(C)C 19972585 UUTXOXFQPHISMX-JOCHJYFZSA-N 438.524 3.542 30 50 IHEA COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2C)c(OC)c1 827908 MLBSKZOVDAQAOJ-KRWDZBQOSA-N 432.270 3.674 30 50 IHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Cl)c(O)c(OC)c1 2055280 QWKAHPGKRHHXIK-LJQANCHMSA-N 435.904 3.602 30 50 IHEA biogenic,in-vitro COc1ccc2nc(O)c(C(O)=NNc3cc([N+](=O)[O-])ccc3Br)cc2c1 328589412 REEQOJKFNQFPDF-UHFFFAOYSA-N 433.218 3.951 30 50 IHEA C#CCOc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 2972178 HASFEJOLNZLCAP-SDNWHVSQSA-N 431.300 3.837 30 50 IHEA C=CCn1c(SCC(=O)NC2CCCCC2)nnc1[C@H](C)NC(=O)c1cccs1 4196635 KCHKSPCIEZMGAZ-AWEZNQCLSA-N 433.603 3.558 30 50 IHEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2ccc(OC)c(Br)c2)cc1 16807941 YRQPZKUPYHIFID-RGVLZGJSSA-N 448.346 3.981 30 50 IHEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(F)cc2)C3)cc([N+](=O)[O-])c1O 19631440 ZIQMAORRANWURA-BBRMVZONSA-N 440.427 3.843 30 50 IHEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)o3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 1463495 DWIBQYBEMBAJNB-OAQYLSRUSA-N 434.448 3.779 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1OC 19771401 HJUWBOSFWNIAKW-QFIPXVFZSA-N 438.524 3.624 30 50 IHEA COc1ccccc1NC(=O)COc1ccc(/C=N\Nc2cccc(C(=O)O)c2)cc1OC 32465087 WWMITYYOBFCVRL-QFEZKATASA-N 449.463 3.866 30 50 IHEA CCOc1cc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1O 9559943 IGOSTFZBAVVBGU-IRXDYDNUSA-N 437.492 3.812 30 50 IHEA NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1c1ccc2c(c1)NC(=O)CO2 218258071 MMUHZZBHGMAVPL-UHFFFAOYSA-N 438.896 3.511 30 50 IHEA C#CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21 1623300333 ZLSCJWMPQYKVKU-KRWDZBQOSA-N 437.956 3.939 30 50 IHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C(=O)OC)cc1 2055120 ICROALRCPJOHOA-OAQYLSRUSA-N 441.524 3.657 30 50 IHEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H](NCc1cccc(Cl)c1)C2 14733241 FJQLNYOJAKOOFA-SFHVURJKSA-N 431.005 3.559 30 50 IHEA C[C@@H]1CCc2c(sc(NC(=O)c3ccc(N4CCOCC4)c([N+](=O)[O-])c3)c2C#N)C1 16474700 OPIVIYORLJELQT-CYBMUJFWSA-N 426.498 3.742 30 50 IHEA C=CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1OCC 6508342 BFXIVWPVBAIQIM-RGEXLXHISA-N 436.464 3.715 30 50 IHEA O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1cccs1 8871794 JXJNFCGDAPHPRT-IBGZPJMESA-N 446.956 3.702 30 50 IHEA C=CCOc1cccc(C(=O)N2CCC[C@H](N3CCN(c4ccccc4OC)CC3)C2)c1 55091174 ZTBKRIYKJCCPBZ-QFIPXVFZSA-N 435.568 3.687 30 50 IHEA Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OCc3ccccc3)c2)cc1[N+](=O)[O-] 8842942 KEJVGPNKHAXOJY-HYARGMPZSA-N 425.466 3.795 30 50 IHEA COc1cc2c(cc1O)CCN(C[C@@H]1C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]31)[C@@H]2C 230011814 LKNRIAFOBSDUTE-PNDTVERISA-N 441.568 3.847 30 50 IHEA biogenic CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1I 676850 HTHUZXXKFWUPFA-KRWDZBQOSA-N 437.277 3.822 30 50 IHEA Cc1ccc(NC(=O)c2cn(CCC#N)nc2-c2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1 8696094 HGQGBYVJRBYIQF-UHFFFAOYSA-N 433.424 3.704 30 50 IHEA COc1ccc(-c2nn(CCC#N)cc2C(=O)Oc2ccc(C=O)cc2OC)cc1OC 3372243 ABUCAXUGVQQHLJ-UHFFFAOYSA-N 435.436 3.521 30 50 IHEA COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2OC)cc1OC 9559922 MMAXRFPLOMCZFZ-NVXWUHKLSA-N 437.492 3.725 30 50 IHEA COc1cc([C@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)CCC3)c([N+](=O)[O-])cc1OC 19760515 BISHZPYCLPPTGJ-FQEVSTJZSA-N 430.457 3.532 30 50 IHEA C[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)C2=C(O)N[C@H]1CCS(=O)(=O)C1 2082931206 LUFDBFJULSUKBP-NEPJUHHUSA-N 438.596 3.654 30 50 IHEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H](N(C)Cc1cccc3ccccc13)C2 14543120 VVTIRBQSIFHLCJ-QFIPXVFZSA-N 444.579 3.684 30 50 IHEA 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)cc2[N+](=O)[O-])o1 104315339 MRXNDZGLIVZYFX-MCNNDOJHSA-N 437.839 3.895 30 50 IHEA O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 244724329 MRXNDZGLIVZYFX-IHPHSJBYSA-N 437.839 3.895 30 50 IHEA aggregator Cc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)[C@](C#N)(C(N)=O)[C@H]3C=Cc4ccccc4N23)cc1 248176592 ZKCIZRUNBYAAHG-PSELDJGJSA-N 434.499 3.636 30 50 IHEA CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253369775 IASNEQDWRXBECK-XYUURSIWSA-N 430.541 3.952 30 50 IHEA biogenic CC#CCN1C(=O)N[C@](CCc2ccccc2)(C2CCN(Cc3ccc(F)cc3)CC2)C1=O 14881364 MFYFWGARGGCIEF-HHHXNRCGSA-N 447.554 3.984 30 50 IHEA C=CCON1C(=O)[C@@H]2[C@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216188084 QSBOVONIHHEGAC-WXNWJBHASA-N 425.910 3.551 30 50 IHEA COCCCCN(c1ccc(Br)cn1)S(=O)(=O)c1ccc(C#N)c(C)c1 225392581 NPHFTTOHNCFPOV-UHFFFAOYSA-N 438.347 3.646 30 50 IHEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Br)cc1 17180296 NPLLOFTXHKTLAN-SFHVURJKSA-N 444.281 3.892 30 50 IHEA CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1 40880490 WWGBHDIHIVGYLZ-UHFFFAOYSA-N 446.504 3.874 30 50 IHEA in-vitro N#Cc1c(Br)cccc1S(=O)(=O)N(Cc1cccs1)C[C@H]1CCCO1 225833265 SQXIWOQTJCLLRZ-CYBMUJFWSA-N 441.372 3.752 30 50 IHEA C[S@@](=O)Cc1ccc(Cl)c(NS(=O)(=O)c2ccc(C#N)c(C(F)(F)F)c2)c1 253415783 LZYKGJBVTJSDKO-AREMUKBSSA-N 436.864 3.910 30 50 IHEA COC(=O)[C@@]1(c2ccccc2)CCN(C(=O)Cc2csc(N=C(O)c3ccccc3)n2)C1 328592571 DUVLOMKUPCXLSY-DEOSSOPVSA-N 449.532 3.665 30 50 IHEA CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 1857524450 IASNEQDWRXBECK-GVOKVMFXSA-N 430.541 3.952 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(O)c(OC)c2)cc1 9068302 CVUSWDABROVLAF-JOCHJYFZSA-N 446.459 3.583 30 50 IHEA N#Cc1cn(-c2ccc(NC(=O)c3cccc(OCc4cn5ccccc5n4)c3)cc2)[nH]c1=N 1875258183 WZRBJBWTAIKBAH-UHFFFAOYSA-N 449.474 3.636 30 50 IHEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N[C@H](c2ccccc2)c2ccco2)c1=O 14987624 LEFBAUKQJTZDPB-HSZRJFAPSA-N 445.519 3.992 30 50 IHEA CCOc1cc(/C=N/NS(=O)(=O)c2ccc(OC)cc2OC)ccc1OC1CCCC1 19647437 QXNYXZINQVRPFU-HZHRSRAPSA-N 448.541 3.736 30 50 IHEA O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccc([N+](=O)[O-])c1)c1cccs1 95395307 ZZASQPHQPMLBOX-GOSISDBHSA-N 438.465 3.521 30 50 IHEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2ccncc2)cc1 95950918 LSARXZFYIICSGG-JOCHJYFZSA-N 446.507 3.736 30 50 IHEA C[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)/C2=C(/O)N[C@H]1CCS(=O)(=O)C1 334158054 LUFDBFJULSUKBP-CNCLKSFRSA-N 438.596 3.654 30 50 IHEA O=C(C[C@@H]1S/C(=N\N=C\c2cccc(O)c2)NC1=O)Nc1ccc(Cl)cc1Cl 22184625 XTONXQIAQPQBLV-PZEXIZOFSA-N 437.308 3.649 30 50 IHEA C[C@@H]1CC[C@@H]2[C@H](CN3CCN(c4cccc(Cl)c4)CC3)C(=O)O[C@]23[C@@H]1CC[C@@]1(C)O[C@H]13 253487716 ONGHYEJNIVIJGS-KCTOCKSFSA-N 445.003 3.987 30 50 IHEA O=C(O)C[C@@H]1S/C(=N/N=C/c2ccccc2OCc2cccc3ccccc23)NC1=O 16115114 OOUZKTFLMIGPOS-AFEQLLIESA-N 433.489 3.815 30 50 IHEA C#CCCC1(CCC(=O)Nc2ccccc2N2CCN(CCc3ccncc3)CC2)N=N1 2325894602 BKNALUUFAXILEN-UHFFFAOYSA-N 430.556 3.741 30 50 IHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cccc([N+](=O)[O-])c2)C2=C(CC(C)(C)CC2=O)N1 1203745 ZHRONQWFOSFDES-UWJYYQICSA-N 440.496 3.921 30 50 IHEA O=C(O)COc1ccccc1/C=N/N1CCN(C(c2ccccc2)c2ccccc2)CC1 22078532 ACHRIHJJBVWLBF-ZXVVBBHZSA-N 429.520 3.891 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(F)cc1 35079476 OKVQXVAYKDDNCZ-YNXJIDDESA-N 429.488 3.780 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2ccc(N(C)C)cc2)cc1 1167265 NYEAQUXYJFAYJG-HSZRJFAPSA-N 443.503 3.935 30 50 IHEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3cccc(O)c3)CC2)C1=O 12098199 OOCFUQCSHUEVGS-MHZLTWQESA-N 445.563 3.551 30 50 IHEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H](N(C)Cc1nc3ccccc3s1)C2 14753268 CVBSOULCVRPCQO-QGZVFWFLSA-N 435.597 3.904 30 50 IHEA O=C(O)c1ccc(N/N=C2\C(=O)N(c3ccccc3)N=C2c2ccc([N+](=O)[O-])cc2)cc1 16677197 SJELWFJXWSZHDS-GFMRDNFCSA-N 429.392 3.512 30 50 IHEA CNC(=O)C[C@H]1S/C(=N/c2cccc(Cl)c2)N(Cc2cc(F)ccc2OC)C1=O 1875263223 PUYGVJLWKLIJRT-OCLJWFPGSA-N 435.908 3.756 30 50 IHEA CC1([C@@H]2CC[C@H]3[C@H]4CC[C@@H]5CC6(C/C(=N\O)[C@]5(C)[C@H]4[C@H](O)C[C@@]32C)OCCO6)OCCO1 253499757 NAEYIXYMDLDGKL-XYBUWREXSA-N 449.588 3.562 30 50 IHEA biogenic C=CCn1c(SCCN2C(=O)c3ccccc3C2=O)nc2sc3c(c2c1=O)CCC3 628306 QETOHPUYYUCTSJ-UHFFFAOYSA-N 437.546 3.521 30 50 IHEA CC#CCN1C(=O)N[C@@](CCc2ccccc2)(C2CCN(Cc3ccc(F)cc3)CC2)C1=O 14881363 MFYFWGARGGCIEF-MHZLTWQESA-N 447.554 3.984 30 50 IHEA C=CCc1cccc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)c1O 1478663 ZMNPQNRWVBXHJK-WSDLNYQXSA-N 426.498 3.950 30 50 IHEA N#Cc1ccccc1Cn1cc(C=NN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)c2ccccc21 239046628 FUUZDTUHIRWHNX-MBJQSHBESA-N 446.510 3.948 30 50 IHEA COc1ccc(NC(=O)[C@H]2CC(=O)N(/N=C(\C)c3ccc(Cl)cc3)C(=N)S2)cc1 8846314 IOWNVSWWAKUILW-RMTXEZBHSA-N 430.917 3.980 30 50 IHEA C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cccc(Cl)c2Cl)S1)c1ccco1 12378829 MTRFDUHVAUNZDI-IKDHMPEHSA-N 425.297 3.927 30 50 IHEA O=C(c1cccc(COCC(F)(F)C(F)F)c1)N1N=C(C(F)F)C[C@]1(O)C(F)F 8455498 LBFIQKSXKXZWBE-INIZCTEOSA-N 434.283 3.524 30 50 IHEA Cc1ccccc1N1CCN([C@@H]2CCCN(Cc3ccc(C#CC(C)(C)O)cc3)C2)CC1 20385559 HAYCHBOPPMOQNU-AREMUKBSSA-N 431.624 3.904 30 50 IHEA C=CCN1C(=O)C(=O)N(C/C(O)=N/[C@@H](Cc2ccccc2C(F)(F)F)C(C)(C)C)C1=O 328594006 HTKMSTBPAJMBGM-HNNXBMFYSA-N 439.434 3.596 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccncc2)cc1Cl 9008296 FLBGVXRGOGFFEF-HXUWFJFHSA-N 443.931 3.664 30 50 IHEA C=CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCC3 703660 MQVITJUHQSNREZ-UHFFFAOYSA-N 440.546 3.879 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(OC)cc2)cc1C 19928627 AFFXAPGOIWINFB-JOCHJYFZSA-N 438.524 3.542 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OCC)c1 33936441 XQJVZSCLIRUUCJ-MMACOIQUSA-N 441.524 3.652 30 50 IHEA C=CCSc1nnc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)s1 2700557 MNZJVAJODPPTSI-UHFFFAOYSA-N 438.600 3.633 30 50 IHEA C=CCN(C(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccc(C)cc1)c1ccccc1 12462108 HUCGVLJKTNWNCI-UHFFFAOYSA-N 431.521 3.729 30 50 IHEA biogenic,in-vitro O=C(COc1ccc2c(c1)O/C(=C\c1cccs1)C2=O)NC[C@H]1CC[C@H](C(=O)O)CC1 250154294 BVIHCSPRIUFHTD-AOABOJBPSA-N 441.505 3.750 30 50 IHEA C#Cc1ccc([C@@H]2CCCN2c2ccc(S(=O)(=O)NCC(F)(F)F)cc2C#N)cc1 2325828810 RQSFEUVLJXNKGZ-IBGZPJMESA-N 433.455 3.722 30 50 IHEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCN(c2nc(C)cc(C)n2)CC1 623092 PHZIKNJJZOQMCR-UHFFFAOYSA-N 425.540 3.963 30 50 IHEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1[N+](=O)[O-] 19794363 FBJZPWFYXWMMRZ-GOSISDBHSA-N 444.827 3.691 30 50 IHEA Cc1ccc(-n2nc(CCCNC(=O)NC[C@H](C)Oc3ccccc3C)c(C#N)c2N)cc1 478498071 QQGGEVOENIGFAP-IBGZPJMESA-N 446.555 3.642 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)cc1 20029020 XVEGRUSQXQAACN-WILYLXEWSA-N 431.916 3.906 30 50 IHEA C#CCOc1ccc(/C=C2\SC(=S)N([C@H](C(=O)O)c3ccccc3)C2=O)cc1OC 2024287 GYPCPQJNOQQEHW-LJLZWOEMSA-N 439.514 3.734 30 50 IHEA CCCOc1ccc(C(=O)Oc2ccc(/C=N/NC(=S)NCC)cc2OCC)cc1 4330381 UXCWLSRKHBIRQE-BUVRLJJBSA-N 429.542 3.911 30 50 IHEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3scc4c3CCCC4)CC2)C1=O 14885834 MXQQSSKRTXPSSP-QHCPKHFHSA-N 429.586 3.756 30 50 IHEA CC(C)c1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)cc1 19883586 WJPZTRVPXHVLOL-OAQYLSRUSA-N 440.565 3.782 30 50 IHEA O=C(O)C[C@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\c1ccc3c(c1)OCCO3)C2=O 253402187 GCYGIKPBJWPCAY-BYINCCNUSA-N 445.427 3.781 30 50 IHEA biogenic C=CCn1c(SCC(=O)Nc2nnc(-c3ccccc3)s2)nnc1-c1cccnc1 8856078 BVNRDCAZXFUKFF-UHFFFAOYSA-N 435.538 3.775 30 50 IHEA C=C(Cl)COc1cc(CN(C(=O)c2ccco2)[C@H]2CCCCNC2=O)ccc1OC 11909180 WPCAIBYHJCKKPG-KRWDZBQOSA-N 432.904 3.731 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@H]12)Oc1ccc(Cl)cc1Cl 19857215 FSPJMFLBDJUDIG-SWLSCSKDSA-N 437.345 3.812 30 50 IHEA C[C@@H]1C[C@@H]1c1ccc(CN(CC(=O)N2CCN([C@H](C#N)c3cccs3)CC2)C2CC2)o1 252477474 OMMZUHYGOOXRQN-JRGCBEDISA-N 438.597 3.838 30 50 IHEA CN1CCN(c2ccc(C(=O)N3CCC[C@H](Cc4ccc(C#N)cc4)C3)cn2)CCC1(C)C 2325825073 CNEILYZTBQXKGK-HSZRJFAPSA-N 445.611 3.969 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@@H]2c2ccccc2F)cc1 1133124 ZRYSVVJPRRJINR-LAUBAEHRSA-N 425.456 3.982 30 50 IHEA Cc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 19882679 JGQPRYINIBCEGR-OAQYLSRUSA-N 440.927 3.559 30 50 IHEA CCCCOC(=O)c1sc2nc(N)c(C#N)c(-c3ccc(OC)c(OC)c3)c2c1N 19904873 OMIFREFKSCRPOM-UHFFFAOYSA-N 426.498 3.973 30 50 IHEA CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 136984891 ZIUMOXWDLICQQC-UHFFFAOYSA-N 427.182 3.622 30 50 IHEA 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([N+](=O)[O-])ccc2Cl)o1 252428487 HRXVNXHYKQYBQN-HHOKUTONSA-N 437.839 3.895 30 50 IHEA COc1cc(OC)c(/C=N/n2c(-c3ccc(OC)c(OC)c3)n[nH]c2=S)c(OC)c1 8817637 QGIIVWNRWCJCQD-SRZZPIQSSA-N 430.486 3.533 30 50 IHEA NC(=S)N/N=C\c1cn(-c2ccccc2)nc1-c1cc2c(ccc3ccccc32)oc1=O 15685975 STXFKTRMXFRJIO-ZMFRSBBQSA-N 439.500 3.966 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(F)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 20135312 IMQXPGMEZDAIMR-FQEVSTJZSA-N 441.459 3.654 30 50 IHEA CCOc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)ccc1O 8914969 OPGFEKQPAUTTQR-SFHVURJKSA-N 426.450 3.932 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(F)c1 33785381 XQXIIYDDWCIRTG-YNXJIDDESA-N 429.488 3.780 30 50 IHEA CCOC(=O)c1ccc(-c2ccc(/C=N/N3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)cc1 252428728 XJZVAJBZILSCMI-JTATXKFWSA-N 430.460 3.510 30 50 IHEA C=CCOc1ccccc1[C@H]1NC(=S)NC(C)=C1C(=O)Nc1cc(OC)ccc1OC 16401025 ZOUNFDXVCQVBPU-OAQYLSRUSA-N 439.537 3.700 30 50 IHEA COc1cc(C(O)=NNS(=O)(=O)c2cc(Cl)ccc2O)ccc1OCCC(C)C 328596191 WNUBHBJRENRATG-UHFFFAOYSA-N 442.921 3.677 30 50 IHEA C[C@@H]1CCC2=C(C1)SC(=NC(=O)c1cccs1)/C2=C(\O)N[C@@H]1CCS(=O)(=O)C1 334158057 LUFDBFJULSUKBP-WTLGXRCQSA-N 438.596 3.654 30 50 IHEA C#CCOc1cc(F)ccc1NC(=O)N1CCC(c2c[nH]c3ccc(C(N)=O)cc23)CC1 1875260493 LPYADTXRGXMBJN-UHFFFAOYSA-N 434.471 3.829 30 50 IHEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N[C@@H](c2ccccc2)c2ccco2)c1=O 14987621 LEFBAUKQJTZDPB-QHCPKHFHSA-N 445.519 3.992 30 50 IHEA CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc1 4786954 LNPSSBMPBPXQBP-XWRIVVANSA-N 441.524 3.650 30 50 IHEA CC#CCOc1ccc(CN(Cc2cccnc2)C(=O)[C@@H]2COc3ccccc3O2)cc1 14973642 FKQOAUOKCBWQGG-VWLOTQADSA-N 428.488 3.853 30 50 IHEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CCCC2=O)N1 19731667 CTFLKYDGUBRDOA-OAQYLSRUSA-N 440.452 3.777 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3cccs3)C2)[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 95201966 VRJLBKZUTZGPAS-RNODOKPDSA-N 440.477 3.897 30 50 IHEA C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCc1ccc([N+](=O)[O-])cc1 1074739 SRUSOXBYKCIMCJ-UHFFFAOYSA-N 427.461 3.734 30 50 IHEA COc1ccc([C@@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCCC(=O)O)cc1 9362798 PMPDIWMJWQDTJM-LJQANCHMSA-N 429.856 3.792 30 50 IHEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1ccc(C(F)(F)F)cc1)C2 14536130 GCBQNWAZWDWGGW-SFHVURJKSA-N 432.490 3.971 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)[C@H]1c1ccncc1 20219840 BPAFNMIAJWVRNE-OAQYLSRUSA-N 449.507 3.757 30 50 IHEA COc1ccc([C@H]2C(C(=O)c3cccc(OC)c3)=C(O)C(=O)N2Cc2cccnc2)cc1 9065244 RRYDQCJFOVDQPP-QFIPXVFZSA-N 430.460 3.877 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@@H]12)Oc1cccc(Cl)c1Cl 17321023 RYOUXWVIBJZOIC-OCCSQVGLSA-N 437.345 3.812 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(Cl)c1 33834364 NAMNWSRSYWTPFU-QHLBDZCJSA-N 431.916 3.906 30 50 IHEA O=[N+]([O-])c1ccc2ncnc(NCCC/N=C(/O)[C@@H]3C[C@@H]3c3ccc(F)cc3F)c2c1 328591400 DPWDKIZMHMLQMN-HZPDHXFCSA-N 427.411 4.378 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cc2c(cc1Br)OCO2 626345 PVFXTYRYNXSUOW-GOSISDBHSA-N 448.313 3.955 30 50 IHEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccnc2)cc1 8859814 AGRDZTGIKKTSKW-JOCHJYFZSA-N 444.491 3.512 30 50 IHEA COc1cc(C(=O)O/N=C(/c2ccncc2)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC 1211281 VVMISSILMCSMJP-HIXSDJFHSA-N 437.408 3.625 30 50 IHEA Cc1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 19882676 JGQPRYINIBCEGR-NRFANRHFSA-N 440.927 3.559 30 50 IHEA CN(/C(=N\S(=O)(=O)c1ccccc1)c1ccc(Cl)cc1)S(=O)(=O)c1ccccc1 91358830 LHAHKQYZVXNDIL-XDOYNYLZSA-N 448.953 3.796 30 50 IHEA COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@H]3[C@]2(C#N)C(N)=O)cc1 248254621 RJBLNDDUWYPSEN-FQJHJXCSSA-N 449.510 3.941 30 50 IHEA CCOC(=O)C1=C(Nc2ccc([N+](=O)[O-])cc2)S/C(=C\c2ccc(O)c(OC)c2)C1=O 100209157 KLWPAZFMZNRXKA-BOPFTXTBSA-N 442.449 3.853 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(F)cc1 1461103 OKVQXVAYKDDNCZ-GEDLKBKPSA-N 429.488 3.780 30 50 IHEA C=C(Cl)COc1cc(CN(C(=O)c2ccncc2)[C@H]2CCCCNC2=O)ccc1OC 12203822 SVPKJCQNHLNHJD-IBGZPJMESA-N 443.931 3.533 30 50 IHEA COc1cccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(OC)c(OC)c2)c1 13568693 DFEBRJYOUANQOR-QAPCUYQASA-N 437.492 3.725 30 50 IHEA C=CCN(CC=C)C(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccs2)C3=O)C1 14991147 WVDVBCBGSTVAGA-SFHVURJKSA-N 449.576 3.961 30 50 IHEA COc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O 861433 KEQIRXZPJAGGIQ-VLIAUNLRSA-N 447.915 3.744 30 50 IHEA biogenic C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nc2sc(C)c(C)c2c1=O 2618418 YTMUYCBXLQVTAE-UHFFFAOYSA-N 443.550 3.763 30 50 IHEA C=CCNC(=O)c1cc([N+](=O)[O-])cc2c(=O)[nH]c(Nc3ccc(Cl)c(Cl)c3)nc12 8022522 VUBILPOZTRGZJK-UHFFFAOYSA-N 434.239 3.798 30 50 IHEA aggregator,in-vitro C=CCSc1nnc2c(n1)O[C@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1-2 12343941 LBRQZIYPEPIUGR-GOSISDBHSA-N 437.437 3.957 30 50 IHEA COc1cccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c(OC)c(OC)c2)c1 13568692 DFEBRJYOUANQOR-YJBOKZPZSA-N 437.492 3.725 30 50 IHEA COc1cc(Br)c(C(=O)[C@H]2O[C@@H]2c2cc(OC)c3c(c2)OCO3)cc1OC 253470781 DIANWQNLZSFANO-IEBWSBKVSA-N 437.242 3.526 30 50 IHEA C[C@H](NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@@H]3CC[C@]4(C)O)[C@@]2(C)CC1)C(=O)O 1848443813 BIQQJSWPUILQKQ-KWMUGSCVSA-N 446.588 3.662 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1cc(OC)c(OC)cc1OC 809886 GVAPYZLSTQJDEF-OAQYLSRUSA-N 435.476 3.844 30 50 IHEA CCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C 14880038 BWKILASWCLJPBO-LJQANCHMSA-O 440.538 3.651 30 50 IHEA in-vivo COc1ccc(NC(=O)[C@@H](C#N)C(=O)c2nnn(-c3ccccc3Cl)c2C)cc1Cl 729069431 KGBQCBDKRRNVOH-ZDUSSCGKSA-N 444.278 3.852 30 50 IHEA CCN(CC)C(=O)c1sc(NC(=O)c2nn(CC)cc2Br)c(C#N)c1C 2782494 AWZRAIQUCCJMAT-UHFFFAOYSA-N 438.351 3.641 30 50 IHEA O=C(C1=C(O)C(=O)N(CCO)[C@H]1c1ccc(Br)cc1)c1ccc(Cl)cc1 9087144 PJOKLKHGODBERS-INIZCTEOSA-N 436.689 3.673 30 50 IHEA CCCCCCCC(=O)N[C@H](Nc1ccc(S(N)(=O)=O)cc1)C(Cl)(Cl)Cl 2923645 XXSUFTPTOGSXPB-HNNXBMFYSA-N 444.812 3.919 30 50 IHEA C=C(CN(CC(=C)S(=O)(=O)C(C)(C)C)Cc1ccccc1)S(=O)(=O)C(C)(C)C 25557725 WQHYBBSSSMEGMF-UHFFFAOYSA-N 427.632 3.943 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(Cl)c(F)c1 20029031 KJGLYLYLQUUUHQ-HIIUDZQISA-N 435.879 3.655 30 50 IHEA C=CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 2896406 VLVVVZGDGDEZFC-GOSISDBHSA-N 448.313 3.860 30 50 IHEA N=c1ccn(C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1 409415884 OFPCTGWJYHGHLD-NKFKGCMQSA-N 426.820 3.954 30 50 IHEA N#Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)c2ccccc21 253387520 FUUZDTUHIRWHNX-ZIBHHGOTSA-N 446.510 3.948 30 50 IHEA CC(=O)Oc1ccc(C)cc1NC(=O)C[C@@H]1S/C(=N\c2ccc(F)cc2)N(C)C1=O 17084472 RTLJNPCOOJGRNA-NKWDDMGQSA-N 429.473 3.650 30 50 IHEA COc1ccc(NC(=O)[C@H](C#N)C(=O)c2nnn(-c3ccccc3Cl)c2C)cc1Cl 729069430 KGBQCBDKRRNVOH-CYBMUJFWSA-N 444.278 3.852 30 50 IHEA O=C(C#Cc1ccccc1)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 55036842 UHNLJSBNDMCPKM-HSZRJFAPSA-N 441.497 3.870 30 50 IHEA COc1ccccc1NC(=O)Nc1ccnn1C1CCN(C(=O)C#Cc2ccccc2)CC1 12746728 ZIUKUVYKYFYKGP-UHFFFAOYSA-N 443.507 3.751 30 50 IHEA C=CCNC(=O)Cc1c(-c2ccc(OC)cc2)oc2c(OC)c3c(c(OC)c12)OCO3 1848444225 YKZJAMPMOKIVEE-UHFFFAOYSA-N 425.437 3.699 30 50 IHEA C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br 2889032 OJOZXRPKVJYYHJ-XNTDXEJSSA-N 445.244 3.819 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccccc1F 20135461 HXCOUXBQZOGUCD-NRFANRHFSA-N 426.488 3.754 30 50 IHEA C=CCNc1cc(N2CCN(C(=O)c3ccccc3Br)CC2)ccc1[N+](=O)[O-] 9971798 QMEHUXNNQHUNCP-UHFFFAOYSA-N 445.317 3.918 30 50 IHEA CC(=O)N[C@@H](NC(=S)Nc1sc2c(c1C#N)CCCC2)C(Cl)(Cl)Cl 2706917 OFEPDNXTBVKZGW-LBPRGKRZSA-N 425.794 3.617 30 50 IHEA COc1ccc(C(=O)C2=Cc3c(c(Br)c4c(c3OC)OCO4)CCN2C)cc1 263585126 FJRZQVJHNQGJEW-UHFFFAOYSA-N 446.297 3.907 30 50 IHEA biogenic N#Cc1cccc(-c2cnc(CNC(=O)c3nc(NCc4ccco4)ncc3Cl)[nH]2)c1 764801436 PCSHYLRPMXJDAE-UHFFFAOYSA-N 433.859 3.527 30 50 IHEA Cc1nn(C)c(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)c1Br 2782191 ILNUTBKVZRJURI-UHFFFAOYSA-N 425.308 3.550 30 50 IHEA C#CCOc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1Br 9846150 BIIOLCRNFVQJED-GZTJUZNOSA-N 429.245 3.693 30 50 IHEA C=CC[C@@H](CNC(=O)C(=O)N[C@H](Cc1ccccc1)Cc1cccnc1)c1ccccc1 1875334394 MFZGOQHTEDUIQZ-LOSJGSFVSA-N 427.548 3.828 30 50 IHEA C[C@H](C(=O)NS(=O)(=O)c1csc(-c2ccc(Cl)cc2)n1)c1ccc(C#N)cc1 1875350953 GHLCBZJSENODGW-LBPRGKRZSA-N 431.926 3.944 30 50 IHEA C=CCn1c(SCC(=O)Nc2cc(OC)ccc2OC)nc2sc(C)cc2c1=O 641585 YWAOJAIUOXJNKZ-UHFFFAOYSA-N 431.539 3.700 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3ccco3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 8919417 IQEXHUFDGWKQLO-FQEVSTJZSA-N 434.404 3.975 30 50 IHEA Cc1c(N/C(=N\S(=O)(=O)c2ccccc2)c2ccccc2)c(=O)n(-c2ccccc2)n1C 15777265 LIXZWNXSDGRIGU-UHFFFAOYSA-N 446.532 3.732 30 50 IHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)cc1OC 9559904 MRNHLPXPLCZRBO-DLBZAZTESA-N 437.492 3.725 30 50 IHEA O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)ccc1Cl 104315115 GFXHOXSPAONPJO-QWBYYDDESA-N 436.851 3.685 30 50 IHEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1cccc([N+](=O)[O-])c1 9019090 XVGRBGJYDKFPOI-FQEVSTJZSA-N 438.436 3.818 30 50 IHEA COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 96101661 WMZCQHYNAAIUSY-NRFANRHFSA-N 435.455 3.699 30 50 IHEA COc1ccc(S(=O)(=O)N(C)c2oc(-c3ccc(Cl)cc3)nc2C#N)cc1OC 1857798519 LLEHKGAFCMFICF-UHFFFAOYSA-N 433.873 3.709 30 50 IHEA CC1(C)CC(=O)C2=C(C1)Nc1c(c(=O)[nH]c(=O)n1Cc1ccccc1)[C@@H]2c1cccs1 4440905 UIXCUEUYHBHJSK-LJQANCHMSA-N 433.533 3.847 30 50 IHEA O=C(O)[C@@](F)(C(F)(F)F)C(F)(F)N1C(F)(F)C(F)(F)OC(F)(F)C1(F)F 100912170 IDKRVSCYJNSCJZ-UWTATZPHSA-N 425.072 3.638 30 50 IHEA O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccccc1F)c1ccc([N+](=O)[O-])cc1 9123728 AOCLUJODJFGZMW-INIZCTEOSA-N 425.397 3.973 30 50 IHEA COc1cc(B2OC(C)(C)C(C)(C)O2)ccc1OC1CCN(C(=O)OC(C)(C)C)CC1 169935935 WYQSHXOVIQEQIP-UHFFFAOYSA-N 433.354 3.773 30 50 IHEA in-vitro CCn1cc(/N=C2\S[C@H](CC(=O)Nc3ccc(C)cc3)C(=O)N2[C@H]2CC[C@@H]2C)cn1 1875255252 TWFZRIZQWMTOAS-LCRDIRJMSA-N 425.558 3.970 30 50 IHEA Cc1nc(/C(O)=N/C[C@H](c2cccc(F)c2)N2CCOCC2)c(Br)s1 328592739 CVMFXRYBONRZNY-CQSZACIVSA-N 428.327 3.731 30 50 IHEA COc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C(/C)c2ccc(Cl)cc2)NC1=O 12343020 NKOWHBMCORUFAA-FQIOEHTJSA-N 430.917 3.689 30 50 IHEA C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2ccccc2)cc1 12343791 PYBVTCHLNQUOKF-UHFFFAOYSA-N 435.505 3.656 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@H]12)Oc1cccc(C(F)(F)F)c1 12428855 GDFLYRPSKIETNA-XJKSGUPXSA-N 436.452 3.524 30 50 IHEA CCOc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc(Br)c1OCC 19642781 VWKPPESUDIWPLH-RGVLZGJSSA-N 445.310 3.698 30 50 IHEA COc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O 19760610 UGNSBCMBXJAMMP-ZHRRBRCNSA-N 441.524 3.727 30 50 IHEA O=C1Oc2ccccc2C(=O)/C1=C\Nc1ccc2c(c1)OCC(=O)N2CCc1ccccc1 828288806 JVPMTCXWMFLXMS-HMMYKYKNSA-N 440.455 3.752 30 50 IHEA C[C@@H](CN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@H]3C[C@@H]21)[C@H](O)c1ccccc1 1772491676 UIRJEEIPORNOGR-DWHPAIIFSA-N 427.585 3.815 30 50 IHEA C=CCOC(=O)C1=C(C)N=c2s/c(=C/C=C/c3ccccc3)c(=O)n2[C@@H]1c1cccs1 19913092 DKCAILGMTATOCQ-RFEGFLMKSA-N 448.569 3.691 30 50 IHEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)S1)c1ccco1 12342972 YYGVLRXZYMZJPY-BMZJSHLCSA-N 425.297 3.927 30 50 IHEA C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)S1)c1ccco1 12343006 MTRFDUHVAUNZDI-IAAMAZNWSA-N 425.297 3.927 30 50 IHEA Cc1ccc(S(=O)(=O)/N=C2/N=C(O)/C(=C3/C(O)=Nc4ccc([N+](=O)[O-])cc43)S2)cc1 16677331 KFIWCQPCFGKYBT-PFONDFGASA-N 444.450 3.664 30 50 IHEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 17180298 NPLLOFTXHKTLAN-GOSISDBHSA-N 444.281 3.892 30 50 IHEA N#Cc1cc(N2CCC(c3cn[nH]c3)CC2)cc(N2CCC(c3cn[nH]c3)CC2)c1[N+](=O)[O-] 462817611 OWUWRTPCEVHUKG-UHFFFAOYSA-N 446.515 3.681 30 50 IHEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 1153974 HLUVLPUSWNGFKB-KRWDZBQOSA-N 436.811 3.821 30 50 IHEA CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@@]21C 257356982 LLGOOEUGJKRNNG-BRFDOSINSA-N 428.525 3.873 30 50 IHEA Cc1nc(/C(O)=N/C[C@@H](c2cccc(F)c2)N2CCOCC2)c(Br)s1 328592738 CVMFXRYBONRZNY-AWEZNQCLSA-N 428.327 3.731 30 50 IHEA Cc1ccnc(-c2n[nH]c([C@@H](C)NC(=O)c3occc3COc3cccc(C#N)c3)n2)c1 428364101 MXMLCBIESOJYLQ-OAHLLOKOSA-N 428.452 3.710 30 50 IHEA CCCCOC(=O)c1ccc(NC2=C(N3CCOCC3)C(=O)c3ccccc3C2=O)cc1 9082850 CKCNOXHBMGAAJA-UHFFFAOYSA-N 434.492 3.678 30 50 IHEA Cc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3Cl)S2)o1 15767675 MSAZQCIRSXHAPX-AVVUEXNVSA-N 425.297 3.845 30 50 IHEA COc1ccc(C[C@@H](C)c2noc(-c3ccc(-n4ncc(C#N)c4N)cc3)n2)cc1OC 1875260452 LAUNVYUGCHZRQB-CQSZACIVSA-N 430.468 3.740 30 50 IHEA C=CCN1C(=O)/C(=C\c2ccc(OS(=O)(=O)c3ccccc3)c(OC)c2)SC1=S 2958063 ADPJSMASLDBXMZ-QGOAFFKASA-N 447.559 3.850 30 50 IHEA Cc1ccc(C(=O)NC2=C/C(=N\S(=O)(=O)c3ccc(C)cc3)c3ccccc3C2=O)cc1 3123968 VIEUGUMSPWGHHH-HPNDGRJYSA-N 444.512 3.992 30 50 IHEA CN1C[C@@H](c2ccc(C#N)cc2)[C@@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 169309168 UUCOFJBOCYGMSM-KWTBFXGESA-N 435.483 3.697 30 50 IHEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1ccc([N+](=O)[O-])cc1)c1ccc(Cl)cc1 1153975 HLUVLPUSWNGFKB-QGZVFWFLSA-N 436.811 3.821 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccccc2)nnc1[C@@H](C)NC(=O)c1ccc(F)cc1 12384017 FUDFDOMIZSFJAH-OAHLLOKOSA-N 439.516 3.825 30 50 IHEA COC(=O)COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC(=C(C)C)C4=O)ccc1OC 217845487 DHKLBHUBWUKMDA-HNNXBMFYSA-N 438.432 3.557 30 50 IHEA biogenic CCOC(=O)c1ccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)cc1 244874950 XJZVAJBZILSCMI-OVMLJTRSSA-N 430.460 3.510 30 50 IHEA COc1ccc([C@@H](O)/C(=N\Nc2ccccc2)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 5401285 OYGOVYKLPFYIKN-FILJVYHVSA-N 445.435 3.802 30 50 IHEA COc1ccc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nnc(C)s2)cc1 8914797 ULYSWCGRMJCIMG-KRWDZBQOSA-N 425.441 3.777 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2OC)c(C)c1 9353218 DZHJLMAHEPQABQ-QFIPXVFZSA-N 438.524 3.542 30 50 IHEA Cc1ccc(NS(=O)(=O)c2cc(Br)c(C#N)cc2F)c(CN(C)C)c1 328594349 FBLRJSWSSCZUOD-UHFFFAOYSA-N 426.311 3.631 30 50 IHEA C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCc3ccc(Cl)cc3)c(OC)c2)C1=O 977471 SKTLLBJSNDCCJT-GZTJUZNOSA-N 426.856 3.575 30 50 IHEA CCOc1cc(/C=C2/S/C(=N\c3cccc(C)c3)NC2=O)ccc1OCC(=O)OC 13915174 JQAFTDADXWAYSR-XDHOZWIPSA-N 426.494 3.837 30 50 IHEA COc1cccc(/C=C2\Oc3cc(OCC(=O)NCCC(C)C)ccc3C2=O)c1OC 263586103 QDHQLOMDAFDLMR-MTJSOVHGSA-N 425.481 3.861 30 50 IHEA biogenic Cc1c(C(=O)N(C)C)sc(NC(=O)[C@H](C)n2nc(C(F)F)c(Cl)c2C)c1C#N 2779211 PZOQRCPDTAMMNR-VIFPVBQESA-N 429.880 3.926 30 50 IHEA Cc1ccc([C@H]2C(C(=O)c3cc(C)ccc3C)=C(O)C(=O)N2CCCN2CCOCC2)cc1 20167024 LNZWSYBQNXRMIK-DEOSSOPVSA-N 448.563 3.912 30 50 IHEA CS(=O)(=O)O[C@@H](c1ccccc1Cl)[C@@H](OS(C)(=O)=O)c1ccccc1Cl 101131475 JVYCYWYLWCDLDL-HOTGVXAUSA-N 439.338 3.728 30 50 IHEA N#Cc1ccc(Sc2nc(Sc3ccc(C#N)cn3)nc(N3CCCCC3)n2)nc1 1875391201 WJDNJOZJSOEOJU-UHFFFAOYSA-N 432.538 3.698 30 50 IHEA COc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)c(OC)c1 9559919 OOTWJIOKBQQSSH-YJBOKZPZSA-N 437.492 3.725 30 50 IHEA COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cccc(OC)c2OC)cc1OC 9559923 MMAXRFPLOMCZFZ-RDJZCZTQSA-N 437.492 3.725 30 50 IHEA COc1ccc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc1OC 16977410 QBVYKEKHCGXROM-SRZZPIQSSA-N 430.486 3.533 30 50 IHEA O=C(O)c1ccccc1N/N=C(\N=N\c1cc(S(=O)(=O)O)ccc1O)c1ccccc1 100061230 VSSGEDASAZNGHS-IEDQNEBGSA-N 440.437 3.895 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 1161290 ANLPILJLRSURTD-OAQYLSRUSA-N 445.431 3.777 30 50 IHEA O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)/N=C1/NCCS1 17137937 QOVSDFNEUDPBDA-RAXLEYEMSA-N 425.988 3.540 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1 33936392 WRYFIHYCEODQDR-DJKXOVBDSA-N 443.565 3.596 30 50 IHEA C[C@@H](/N=C1/NS(=O)(=O)c2ccccc21)c1nc(Cc2c(Cl)cccc2Cl)no1 761361713 SFHVEKKECXOUIW-SNVBAGLBSA-N 437.308 3.767 30 50 IHEA COc1cc(Br)c([C@@H]2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc1OC 696049 BGVIGVDTTHOAER-IBGZPJMESA-N 447.354 3.985 30 50 IHEA Cc1ccccc1-c1nc(C#N)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)o1 1775965118 VEXKFINORVTWKR-UHFFFAOYSA-N 442.928 3.686 30 50 IHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 9241322 LVMUUWQADQFCCW-GOSISDBHSA-N 430.844 3.863 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(OC)c1 2775908 HIVMKQDMNMRPEQ-OAQYLSRUSA-N 431.554 3.968 30 50 IHEA CCc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc(Br)cc2)cc1 17098331 QEFRAEGXGPPVET-MTJSOVHGSA-N 433.331 3.714 30 50 IHEA N#Cc1ccc(C(=O)N2CCC3(CC2)CC(NC(=O)c2cc(F)c(F)c(F)c2F)C3)cc1 1875327028 WAKMICVIBUENIT-UHFFFAOYSA-N 445.416 3.929 30 50 IHEA C=CCNc1ncnc2sc(C(=O)N3CCN(Cc4cccc(F)c4)CC3)c(C)c12 20452357 OXVQBCFLDDNNSO-UHFFFAOYSA-N 425.533 3.695 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](c3ccco3)C2)[C@H]1c1ccccc1 16393931 ZALRXOAEEJKRDT-VOQZNFBZSA-N 449.503 3.994 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(I)c1 19315190 WCCZUUPXLSARBA-QGZVFWFLSA-N 437.277 3.822 30 50 IHEA COC(=O)c1c(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)c(C#N)c(C)n1-c1ccccc1 2261312 MXRQHOLVPQEBFZ-UHFFFAOYSA-N 449.379 3.513 30 50 IHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2coc3ccc(C)cc3c2=O)C2=C(CCCC2=O)N1 9680304 JEDNMHWFYJYRNP-QMHKHESXSA-N 449.503 3.792 30 50 IHEA biogenic O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C#CC2(O)CCCCC2)cc1 12360162 MZQZMUHLRDVZLZ-QHCPKHFHSA-N 430.504 3.640 30 50 IHEA CCN1C(=O)/C(=C\c2ccc(N(C)C)c([N+](=O)[O-])c2)S/C1=N\c1cccc(C(=O)O)c1 9264674 ZAOJCKGYBBWYLN-ZIKOHYJISA-N 440.481 3.983 30 50 IHEA Nc1cc[n+](C/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccc(Cl)cc2)cc1 25557979 OFPCTGWJYHGHLD-NKFKGCMQSA-O 427.828 3.543 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)/C=C/c2ccccc2)[C@@H]1c1ccccc1[N+](=O)[O-] 19787385 PSNYJOBKLQGMBG-NSFRLNINSA-N 449.507 3.915 30 50 IHEA COc1ccc([C@H](O)/C(=N\Nc2ccccc2)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 5401281 OYGOVYKLPFYIKN-KCRRDYLISA-N 445.435 3.802 30 50 IHEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(Cc3cccnc3)[C@H]2c2cccnc2)cc1 8904784 MITFXOAZQZGUKS-QFIPXVFZSA-N 427.460 3.820 30 50 IHEA Cc1ccc(-c2nc(C#N)c(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)o2)cc1 826802958 XYVFNXYPNBMNKW-UHFFFAOYSA-N 442.928 3.686 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)cc1OC 2775545 MTJWJGLITXZAIB-OAQYLSRUSA-N 431.554 3.968 30 50 IHEA COCCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2C)[C@@H]1c1cccc([N+](=O)[O-])c1 9086233 UUQQXOULYCUEKF-FQEVSTJZSA-N 440.452 3.527 30 50 IHEA CN(C[C@H]1CCCN(CCc2ccccc2F)C1)C(=O)c1ccc(C#CC(C)(C)O)cc1 15067526 NUOGDASCMRWGCS-JOCHJYFZSA-N 436.571 3.975 30 50 IHEA C=CCn1c(SCC(=O)Nc2sc(CC)cc2C(=O)OC)nnc1-c1ccncc1 19638670 UHYFVXFFORPUKG-UHFFFAOYSA-N 443.554 3.667 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2OC)nc2sc(CC)cc2c1=O 1114223 ZXEJKVGJDHMFNU-UHFFFAOYSA-N 445.566 3.954 30 50 IHEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccnc2)cc1 8859815 AGRDZTGIKKTSKW-QFIPXVFZSA-N 444.491 3.512 30 50 IHEA CC1=C(C(=O)Nc2ccc(Br)cn2)[C@H](c2cccnc2)C2=C(CCCC2=O)N1 25762562 AYSMOKZGAQVJIW-IBGZPJMESA-N 439.313 3.846 30 50 IHEA C/C(=N/NS(=O)(=O)c1ccc(Cl)cc1)c1cccc(NC(=O)c2ccncc2)c1 1000040 SZRQZWRMRGSEBG-OYKKKHCWSA-N 428.901 3.690 30 50 IHEA O=C1N/C(=N/N=C\c2cccc([N+](=O)[O-])c2)S[C@H]1Cc1ccc(Br)cc1 15684687 YXYBBKUWTBLQPW-HNIBHBHRSA-N 433.287 3.522 30 50 IHEA C=CCOc1ccccc1CN1CCC[C@@H](CCC(=O)N2CCN(c3ccccn3)CC2)C1 12716621 QAEXFZTWDIQVNH-QHCPKHFHSA-N 448.611 3.987 30 50 IHEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1)[C@@H]1C[C@@H]31 239121051 JEVSHMCMAQZPOA-RCTKEMKKSA-N 443.459 3.561 30 50 IHEA Cc1ccc(C(=O)N=C2SC3=C(CCCC3)/C2=C(/O)N[C@H]2CCS(=O)(=O)C2)cc1 334158325 GXVJTQNNSSLNEB-XJZGARLBSA-N 432.567 3.655 30 50 IHEA C=CCNC(=O)c1cn(C2CCCC2)cc(C(=O)N2CCC(c3ccccc3)CC2)c1=O 12450382 PUDRNCHBSIUGDU-UHFFFAOYSA-N 433.552 3.899 30 50 IHEA CCOc1cc(/C=N/n2cnnc2)ccc1OCCOc1ccc(Br)cc1 2958190 LXWUMCDPAQORMW-FSJBWODESA-N 431.290 3.779 30 50 IHEA CCOC(=O)c1cccc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@@H]([C@H]6C[C@H]65)[C@H]4C3=O)o2)c1 245226890 QTJFLUOEJMVMBX-DVBWKPSCSA-N 430.460 3.510 30 50 IHEA CC(=O)OCC(=O)[C@@H]1CC[C@@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 257350422 XIFOPRUQTNRWFJ-YZVWJKLESA-N 430.541 3.808 30 50 IHEA Cc1oc(/C(O)=N/CCC/N=C(O)/C=C/c2ccccc2)cc1S(=O)(=O)N1CCCC1 328589363 NQAYMLGRXAUNJH-ZHACJKMWSA-N 445.541 3.737 30 50 IHEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 19884190 VXRHOPFXLDKYAZ-IBGZPJMESA-N 443.887 3.778 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1 19638784 WRYFIHYCEODQDR-QMIHWGKISA-N 443.565 3.596 30 50 IHEA COc1ccc([C@@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 96101660 WMZCQHYNAAIUSY-OAQYLSRUSA-N 435.455 3.699 30 50 IHEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccc2F)cc1 19957915 NNZNKLQOUPJGSO-OAQYLSRUSA-N 426.488 3.753 30 50 IHEA O=C1Nc2ccc(Cl)cc2/C1=C1/S/C(=N/S(=O)(=O)Cc2ccccc2)N=C1O 1200270 JGVVDNUGWNYYML-PFONDFGASA-N 433.898 3.593 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccn3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 9008999 JIBLFLHUHHBGPX-HXUWFJFHSA-N 431.404 3.781 30 50 IHEA COc1cccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2cccc(F)c2)c1 9271516 AVEOMYNIZMVHEE-NRFANRHFSA-N 435.455 3.699 30 50 IHEA C#Cc1ccc(CN2CCC(Oc3ccc(C(=O)NCCN(C)C)cc3Cl)CC2)cc1 11878906 OSNZCZPTUUWOAE-UHFFFAOYSA-N 439.987 3.656 30 50 IHEA C=CCCC(=O)NCc1cc(NS(=O)(=O)c2ccccc2Cl)cc(C(=O)OC)c1 12246703 FIWCKPBBLVKACV-UHFFFAOYSA-N 436.917 3.510 30 50 IHEA COCCN(Cc1ccc(C#CCCO)cc1)C[C@H]1CCCN(C2Cc3ccccc3C2)C1 14980956 NPNDCWXUVVVIFG-AREMUKBSSA-N 446.635 3.748 30 50 IHEA CC(C)(C)OC(=O)N1CCC[C@H]1COc1cc(B2OC(C)(C)C(C)(C)O2)c(F)cc1C#N 170008745 VLEJJJCGICQRJF-INIZCTEOSA-N 446.328 3.775 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(C[C@@H]3CCCO3)[C@H]2c2ccc(N(C)C)cc2)cc1 9236376 WOEUURYPPQFOLX-UNMCSNQZSA-N 436.508 3.519 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1cccs1 217602005 ZKURANFXYXMRLU-QHLBDZCJSA-N 443.546 3.743 30 50 IHEA C=CCn1c(=O)c2c3c(sc2n2c(Nc4ccc(C(=O)OCC)cc4)nnc12)CCC3 1264371 DRVODEBZDATYLH-UHFFFAOYSA-N 435.509 3.701 30 50 IHEA COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCn2ccnc2)c1 96300443 SFUIDVQALIWUFE-QFIPXVFZSA-N 447.491 3.569 30 50 IHEA O=C(O)c1cc(-c2ccc(C=NN3C(=O)[C@H]4[C@H]5C=C[C@H]([C@H]4C3=O)[C@@H]3C[C@@H]53)o2)ccc1Cl 244633615 GFXHOXSPAONPJO-RHWCJKNGSA-N 436.851 3.685 30 50 IHEA CC(=O)OC[C@@H](OC(C)=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257355940 DTAHVNJOQVGRGJ-PCCAQPIBSA-N 432.557 3.744 30 50 IHEA Cc1nc(C(C)C)sc1C(=O)NC[C@H]1CN(C(=O)c2ccc(C#N)[nH]2)Cc2ccccc21 1875331031 MAVJQRCBCUCRPE-KRWDZBQOSA-N 447.564 3.944 30 50 IHEA COc1cc(/C=C2/N=C(c3ccc(SC)c([N+](=O)[O-])c3)OC2=O)ccc1OCC#N 2332237314 IURBBTFRKBQOKI-NTEUORMPSA-N 425.422 3.572 30 50 IHEA C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCc2ccccc2)C1=O 2380128 PGMLJDHUURZNMP-SDXDJHTJSA-N 448.573 3.736 30 50 IHEA O=C(O)c1cc(-c2ccc(/C=N/N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3C=C[C@H]4C34CC4)o2)ccc1Cl 245226626 GVNHGGOBTZGUGO-VRKIRTPKSA-N 436.851 3.829 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(O)c(OC)c1 1204505 KIHHDVCNOLZXOE-MZNJEOGPSA-N 449.503 3.944 30 50 IHEA CCOc1ccc(C(=O)O/N=C(\N)c2ccc(CN3CCCCC3)cc2)cc1OCC 4784787 FCPBKHHPDNMJMW-UHFFFAOYSA-N 425.529 3.947 30 50 IHEA N#Cc1c(NC(=O)Cn2cc(I)cn2)sc2c1CCCCCC2 12428309 VAGLCFXAMAVNCV-UHFFFAOYSA-N 440.310 3.719 30 50 IHEA C=CCN1C(=O)/C(=C/c2c(N3CCC(C)CC3)nc3ccc(C)cn3c2=O)SC1=S 1166560 HQRZSGZURSESDK-ATVHPVEESA-N 440.594 3.626 30 50 IHEA CC(=O)C1=C(O)C(=O)N(c2ccc(OCC(=O)O)cc2)[C@@H]1c1ccc(Cl)cc1Cl 8846452 BKGMWZQAVANGDC-GOSISDBHSA-N 436.247 3.946 30 50 IHEA C#Cc1cccc(C(=O)N2CCC[C@@H](CCC(=O)NCc3ccc(OC)cc3OC)C2)c1 12373090 YWECBUPOHBPUSE-FQEVSTJZSA-N 434.536 3.634 30 50 IHEA COc1ccc(-c2n[nH]cc2/C=N\NS(=O)(=O)c2ccc3ccccc3c2)cc1OC 17100209 XFHMLFMFKDIRRH-OYKKKHCWSA-N 436.493 3.560 30 50 IHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(OC)c1OC 2055354 WQILFRMTUYSTSJ-OAQYLSRUSA-N 443.540 3.888 30 50 IHEA C=CCn1nc(C(=O)NCc2ccccc2)c2c1CCN(Cc1c(F)ccc(F)c1F)C2 19337025 HTPJDIJKZYCWHU-UHFFFAOYSA-N 440.469 3.975 30 50 IHEA CC(=O)OC[C@@H](OC(C)=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 254877136 DTAHVNJOQVGRGJ-GIJJXGJZSA-N 432.557 3.744 30 50 IHEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccco2)[C@@H]1c1cccc(Br)c1 19882989 OUFWXDLUYBJUHY-KRWDZBQOSA-N 433.302 3.572 30 50 IHEA COc1ccc(C=NNc2cc(C)nc(NS(=O)(=O)c3ccccc3Cl)n2)cc1 252679514 NPOIHHJRIANHIG-UHFFFAOYSA-N 431.905 3.694 30 50 IHEA COc1ccc(CCNC(=O)c2c[nH]nc2-c2ccc(C#N)cc2)cc1Br 2325822583 CNMVDTYYXNMWEI-UHFFFAOYSA-N 425.286 3.692 30 50 IHEA COc1cc(/C=N/NS(=O)(=O)c2ccc3ccccc3c2)cc(Br)c1O 1197790 RONRAABPTZYDBC-RGVLZGJSSA-N 435.299 3.629 30 50 IHEA N#Cc1cc2c(nc1O)C[C@H]1CC[C@H]2N1C(=O)CSc1ncnc2c1oc1ccccc12 1875351142 MCLLMQWCOMLQOB-CXAGYDPISA-N 443.488 3.729 30 50 IHEA C=CCC1(CC=C)CCCCN1Cc1cccc(OC[C@H](O)CN2CCC(O)CC2)c1 12583099 RAQUUJDTKZMIQY-XMMPIXPASA-N 428.617 3.760 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@@H]2c1ccc(C)o1 4762039 KPOQPJDISKDIJW-IJIZOXLDSA-N 449.503 3.944 30 50 IHEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(C)cc2)[C@H]1c1ccc(Br)cc1 9374394 YRIDARBQQVNXIX-GOSISDBHSA-N 430.298 3.982 30 50 IHEA CC(=O)Oc1ccc(C)cc1NC(=O)C[C@H]1S/C(=N\c2ccc(F)cc2)N(C)C1=O 17084471 RTLJNPCOOJGRNA-GLEDVZQVSA-N 429.473 3.650 30 50 IHEA N#C[C@@H](C(=O)Cc1cc(Cl)cc2c1OCC2)c1nc2sc3c(c2c(=O)[nH]1)CCCC3 170595891 XOKRKBGVOIKJTE-HNNXBMFYSA-N 439.924 3.871 30 50 IHEA Cc1c(C(=O)Nc2ccccc2)sc(NC(=O)Cn2c(=O)oc3ccccc32)c1C#N 2871843 YXKANEWKFTXOQB-UHFFFAOYSA-N 432.461 3.727 30 50 IHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 19644043 CCYIHSKRKWVUFP-ZSEKCTLFSA-N 445.899 3.759 30 50 IHEA biogenic COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)ccc1OCc1ccccc1 252327499 HIBAYBYCNIOLTE-PDGKBINXSA-N 428.488 3.661 30 50 IHEA CCNC(=S)N/N=C/c1ccc(OC(=O)c2ccccc2)cc1OC(=O)c1ccccc1 2542791 AZEXEYGBIKYZBE-WGOQTCKBSA-N 447.516 3.943 30 50 IHEA CCOc1cc([C@H]2C(C(=O)c3ccc(F)cc3)=C(O)C(=O)N2c2nncs2)ccc1O 8743931 OQCJTNWVCDFNLX-KRWDZBQOSA-N 441.440 3.564 30 50 IHEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 19883565 CFEDRUSYLITBQO-JOCHJYFZSA-N 438.524 3.542 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(Cl)c(F)c1 35880493 KJGLYLYLQUUUHQ-ZSSDLHNXSA-N 435.879 3.655 30 50 IHEA C=CCON1C(=O)[C@@H]2[C@@H](C1=O)[C@@]1(Cl)C(Cl)=C(Cl)[C@@]2(Cl)C1(Cl)Cl 216188039 QSBOVONIHHEGAC-XGMKGGNISA-N 425.910 3.551 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1cccc(F)c1 1461113 XQXIIYDDWCIRTG-GEDLKBKPSA-N 429.488 3.780 30 50 IHEA CCOc1cc(C#N)c(NC(=O)c2cccc(S(=O)(=O)N(CC)CC)c2)cc1OCC 1421116 XWNCZIZIJGIADX-UHFFFAOYSA-N 445.541 3.638 30 50 IHEA CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1cccc(Br)c1 19883348 VFJWBLXFBPUNHX-LJQANCHMSA-N 443.341 3.979 30 50 IHEA C=CCN1C(=O)/C(=C\c2c(NCc3ccco3)nc3c(C)cccn3c2=O)SC1=S 33341284 HXDWZMDBVDLXPV-LFIBNONCSA-N 438.534 3.595 30 50 IHEA C=CCN1C(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)N(CCc2ccccc2)C1=S 1125747 RSHWTRXDSOQXKR-IBGZPJMESA-N 427.957 3.895 30 50 IHEA C=CCSc1nnc2c(n1)O[C@@H](c1cc3c(cc1[N+](=O)[O-])OCO3)Nc1ccccc1-2 12343940 LBRQZIYPEPIUGR-SFHVURJKSA-N 437.437 3.957 30 50 IHEA O=C(O)CCCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Cl)cc1 20057183 RMDGNZFPKZPABY-SFHVURJKSA-N 444.827 3.691 30 50 IHEA Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 9065831 MSYHXEHAQIOGMH-OAQYLSRUSA-N 446.463 3.768 30 50 IHEA COc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(I)o3)S2)cc1 18255038 HANWMCJORHHSML-WQLSENKSSA-N 426.235 3.784 30 50 IHEA CC(C)(C)OC(=O)N1CC[C@@H](COc2cnc(Cl)c(B3OC(C)(C)C(C)(C)O3)c2)C1 169794108 AMZFPYJLHWLHGE-CQSZACIVSA-N 438.761 3.670 30 50 IHEA in-vitro COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2ccc(OC)c(OC)c2)c1 9559979 UGPYHPJZXIOTCS-CRAIPNDOSA-N 437.492 3.725 30 50 IHEA COc1ccccc1N/C(=N/S(=O)(=O)c1ccc(C)cc1)Nc1nc(C)cc(C)n1 18249552 DLPBMKPZWLYWBR-UHFFFAOYSA-N 425.514 3.679 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@H]12)Oc1ccc(Cl)cc1Cl 33785471 FSPJMFLBDJUDIG-IUODEOHRSA-N 437.345 3.812 30 50 IHEA 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([N+](=O)[O-])ccc2Cl)o1 252428490 HRXVNXHYKQYBQN-WWTUZNBXSA-N 437.839 3.895 30 50 IHEA C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1CN(C(=O)CC(C)(C)CC=C)C[C@H]1C1CC1 1776004934 SFJOSVAZDSYDLC-SLFFLAALSA-N 447.620 3.801 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nc2sc3c(c2c1=O)CCC3 2083158 ANLOKTJHPVOILZ-UHFFFAOYSA-N 427.551 3.872 30 50 IHEA C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccc(OC)cc3[N+](=O)[O-])c2C)C(O)=NC1=S 16225272 SFRKYNMNNFAJNW-YBEGLDIGSA-N 440.481 3.664 30 50 IHEA CCOc1ccc(-c2nnc(S)n2N/N=C/c2cc(Br)ccc2O)cc1 16789664 RQDAXBWZIGMSFN-VXLYETTFSA-N 434.319 3.678 30 50 IHEA CC1=C(C(=O)OC2CCCC2)[C@H](c2cc3c(cc2[N+](=O)[O-])OCO3)C2=C(CCCC2=O)N1 19731669 CTFLKYDGUBRDOA-NRFANRHFSA-N 440.452 3.777 30 50 IHEA COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1cccc(F)c1 2779848 VNSRUSGPMLDVPA-ZVHZXABRSA-N 442.468 3.674 30 50 IHEA CC(C)(O)C#Cc1ccc(C(=O)N[C@H]2CCCc3c2cnn3-c2cc(F)cc(F)c2)o1 12048991 HDJPEVBVIPLMDW-IBGZPJMESA-N 425.435 3.673 30 50 IHEA COc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3CCOCC3)n2)cc1 16393487 NDMSEERDDFKFHW-UHFFFAOYSA-N 437.443 3.599 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 19638975 XSJRWKWAXJNZPG-ZHRRBRCNSA-N 434.448 3.835 30 50 IHEA CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OCC)cc1 35898360 FRSIDGJIMUSBHC-MMACOIQUSA-N 441.524 3.652 30 50 IHEA COc1cccc(/C=C2\Oc3cc(OCC(=O)NCCc4ccco4)ccc3C2=O)c1OC 263586364 SYILLFCMNMTZCN-XKZIYDEJSA-N 449.459 3.651 30 50 IHEA biogenic C=CCN1C(=O)/C(=C2/C(=O)N(CC(=O)Nc3ccccc3C)c3ccccc32)SC1=S 16730522 BFYGQONMBNKLFW-VXPUYCOJSA-N 449.557 3.738 30 50 IHEA C#CCN(Cc1ccco1)C(=O)C[C@@]1(c2ccccc2C)CC(=O)N(C2CCCC2)C1=O 299771127 SRUHXGPGIWNEQT-SANMLTNESA-N 432.520 3.579 30 50 IHEA CC1(C)CC(=O)C2=C(C1)N(Cc1ccco1)C(=O)[C@]2(NC(=O)c1ccco1)C(F)(F)F 2387266 VLHKJRRQXCXNNE-FQEVSTJZSA-N 436.386 3.589 30 50 IHEA COc1ccc(N2C(=O)C[C@@H](SC(=N)N/N=C(\C)c3ccc(Cl)cc3)C2=O)cc1 15163311 JQCCYWYCKYDNNY-UXHMZNKVSA-N 430.917 3.662 30 50 IHEA COc1ccc(NS(=O)(=O)c2ccc(/C(C)=N/N=c3cc[nH]cc3Cl)cc2)cc1 1875260987 LPTVQUDHUOOFGP-OEAKJJBVSA-N 430.917 3.802 30 50 IHEA CS(=O)(=O)OCCCCCCc1ccc(CCCCCCOS(C)(=O)=O)cc1 101047926 MNVZIHTYDISJJH-UHFFFAOYSA-N 434.620 3.845 30 50 IHEA N#CCC1(CNC(=O)N2CC[C@@](c3nc(-c4ccc(F)cc4)no3)(C(F)(F)F)C2)CC1 952891830 CMBHEGOYEFEXIS-LJQANCHMSA-N 437.397 3.785 30 50 IHEA COc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc(Br)c1OC(C)C 19633382 LJIZXXIJFMYXOJ-RGVLZGJSSA-N 441.347 3.866 30 50 IHEA Cc1cc(=O)oc2cc3c(cc12)[C@H](C)CC(C)(C)N3CCCC(=O)ON1C(=O)CCC1=O 100655480 ABNZEGUYPHJPQI-OAHLLOKOSA-N 440.496 3.581 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@H]12)Oc1ccc(Cl)c(Cl)c1 35146945 MNLPKDSJBRFWGA-MLGOLLRUSA-N 437.345 3.812 30 50 IHEA Cn1cc(C#N)cc1C(=O)N1CCCCN2CCCC[C@@H]2CCc2cccc(c2)OCC1 1857703008 DURLUQLBQFEPIK-HSZRJFAPSA-N 434.584 3.999 30 50 IHEA CCOC(=O)c1ccc(/N=C2/S/C(=C\c3cc4c(cc3OC)OCO4)C(=O)N2C)cc1 1127399 YLXJLZWIRCUKCR-AICPIJHFSA-N 440.477 3.834 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(F)cc2)cc1 6444655 ZLVIIKJFEVNFHE-QGZVFWFLSA-N 425.441 3.777 30 50 IHEA CC[C@H](C(=O)Nc1cccc(C#N)c1)n1nc(-c2ccc(C)c(NC(C)=O)c2)ccc1=O 16647465 GLGJMWFLPAAUCY-JOCHJYFZSA-N 429.480 3.639 30 50 IHEA CN(C)CCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Br)cc1 19582776 WNRNPVGDUOWQFN-GOSISDBHSA-N 429.314 3.589 30 50 IHEA C=C(C)Cn1c(SCC(=O)N2CCCCC2)nc2ccc(Br)cc2c1=O 12379188 DUFSZJDSHGOIJD-UHFFFAOYSA-N 436.375 3.840 30 50 IHEA C=CCN1C(=O)N(c2ccc(F)cc2)C(=O)[C@@H]1CC(=O)Nc1ccc(OCCC)cc1 16474524 KUYIOMXCFJXWMP-FQEVSTJZSA-N 425.460 3.967 30 50 IHEA Cc1cc2c(N3CCN(CC(=O)c4cn(CCC#N)c5ccccc45)CC3)ncnc2s1 444714997 BWSMVIOCVOOWJM-UHFFFAOYSA-N 444.564 3.873 30 50 IHEA COc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2Cc2cccnc2)cc1OC 1166941 HFFIYZDFUXOJAL-HXUWFJFHSA-N 436.489 3.939 30 50 IHEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 17180072 TTZHPZAWMLJFIC-INIZCTEOSA-N 440.412 3.677 30 50 IHEA N#Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c2ccccc21 253387518 FUUZDTUHIRWHNX-OOPVGSBJSA-N 446.510 3.948 30 50 IHEA C/C(=N\O)[C@@]1([n+]2ccccc2)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@]21C 253501868 GVQQNLKRJFAPTL-TYHUSQPNSA-O 425.593 3.814 30 50 IHEA CN1C[C@H](c2ccc(C#N)cc2)[C@@]2(COc3ccccc3C2=O)[C@]12C(=O)Nc1ccccc12 169309170 UUCOFJBOCYGMSM-ZFWHIUCFSA-N 435.483 3.697 30 50 IHEA O=S1(=O)CC[C@@H](n2nccc2N=C(O)C(O)=Nc2ccc3c(c2)Cc2ccccc2-3)C1 328596737 WSLZTXXREXQPJM-QGZVFWFLSA-N 436.493 3.690 30 50 IHEA C[C@@H](CN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@@H]3C[C@@H]21)[C@H](O)c1ccccc1 1772491674 UIRJEEIPORNOGR-AVWOQZSWSA-N 427.585 3.815 30 50 IHEA CCOC(=O)C1=C(Nc2ccccc2)S/C(=C\c2cc3c(cc2[N+](=O)[O-])OCO3)C1=O 6173523 AFJZMLNFVQBISR-MFOYZWKCSA-N 440.433 3.867 30 50 IHEA N=C(N/N=C/c1ccccc1F)S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O 13575292 GIRNHMIRISEXPA-WPZNHYQYSA-N 449.305 3.512 30 50 IHEA CC(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 19884101 SPEZFTLIBMIKRO-QFIPXVFZSA-N 438.524 3.704 30 50 IHEA C[C@@H](CN(C)C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@@H]21)[C@H](O)c1ccccc1 1772491675 UIRJEEIPORNOGR-CIIFQBMXSA-N 427.585 3.815 30 50 IHEA C#C[C@@](C)(CC)NC(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 1067969 ZLDDGTWVQIJAPI-FQEVSTJZSA-N 430.386 3.676 30 50 IHEA COCc1cc(C)nc(SCC(=O)Nc2ccc(N3CCOCC3)c(Cl)c2)c1C#N 6428957 UTGDTJXJJKJSCL-UHFFFAOYSA-N 446.960 3.629 30 50 IHEA O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1N=Cc1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)[C@@H]1C[C@@H]31 244816760 SNWXRRXECORCIY-RHWCJKNGSA-N 437.839 3.895 30 50 IHEA CCOCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(Cl)c(O)c(OC)c1 2055279 QWKAHPGKRHHXIK-IBGZPJMESA-N 435.904 3.602 30 50 IHEA biogenic,in-vitro COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@@H]2c2ccco2)nc1C 9301884 NFHRMUIDZHDANV-HNNXBMFYSA-N 442.424 3.753 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(I)c1 19315193 WCCZUUPXLSARBA-KRWDZBQOSA-N 437.277 3.822 30 50 IHEA O=C(O)c1cc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@H]56)[C@H]4C3=O)o2)ccc1Cl 244633612 GFXHOXSPAONPJO-BISJRSAGSA-N 436.851 3.685 30 50 IHEA CN1C(C(=O)c2ccccc2)=C(OC(=O)Cc2ccccc2)c2ccccc2S1(=O)=O 1129570 QSAASEYMWCFEFG-UHFFFAOYSA-N 433.485 3.658 30 50 IHEA C[C@H]1Cc2cc(C(=O)C3=C(O)C(=O)N(Cc4cccnc4)[C@@H]3c3cccc(O)c3)ccc2O1 15837153 SOXGLHRVEKFJKA-NPMXOYFQSA-N 442.471 3.889 30 50 IHEA COC(=O)c1ccc(COc2ccc(/C=N/n3c(S)nnc3C(F)(F)Cl)cc2)o1 2792746 CIMPHYIACACXSR-ODCIPOBUSA-N 442.831 3.696 30 50 IHEA C#CCOc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OCC 2947956 WYTMDRCDVSEXSK-GZTJUZNOSA-N 438.867 3.726 30 50 IHEA CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2c2nncs2)ccc1O 8742790 VJQLZSSQEGZCJN-GOSISDBHSA-N 437.477 3.734 30 50 IHEA CCc1ccc([C@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)cc1 16729158 WORVYGTVXHCKOS-QFIPXVFZSA-N 440.515 3.927 30 50 IHEA N#Cc1cc(F)cc(C(=O)N2CCCOc3cccc(c3)CC[C@H]3CCCCN3C(=O)C2)c1 1857690615 HGWHGBSMIOECFM-HSZRJFAPSA-N 449.526 3.936 30 50 IHEA C=CCn1c2ccccc2c2nnc(SCC(=O)Nc3nnc(CCC)s3)nc21 2189906 BWMYOQDBCBHHGD-UHFFFAOYSA-N 425.543 3.700 30 50 IHEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)c1 9559978 UGPYHPJZXIOTCS-YJBOKZPZSA-N 437.492 3.725 30 50 IHEA C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H](NCc1cccc(Cl)c1)C2 14733240 FJQLNYOJAKOOFA-GOSISDBHSA-N 431.005 3.559 30 50 IHEA CN(C)c1nc(NCc2ccccc2)nc(N/N=C/c2ccc(Br)cc2)n1 8935089 WDWMLJLWWCHCNO-LPYMAVHISA-N 426.322 3.758 30 50 IHEA CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(F)c3)=C(O)C(=O)N2CCCN(C)C)cc1 16729161 WORVYGTVXHCKOS-JOCHJYFZSA-N 440.515 3.927 30 50 IHEA CC(=O)OCC(=O)[C@]1(OC(C)=O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 253527837 IASNEQDWRXBECK-LDSYJXOVSA-N 430.541 3.952 30 50 IHEA biogenic O=S(=O)(/N=C(\c1ccc(Cl)cc1)N1CCOCC1)c1ccc(Br)cc1 12378299 HUEGNBGEHHTYKH-LVZFUZTISA-N 443.750 3.570 30 50 IHEA COc1ccc(CCN(C)[C@H]2CCCN(Cc3ccc(C#CCCO)cc3)C2)cc1OC 19745450 HXPJQJGROQUKIT-VWLOTQADSA-N 436.596 3.577 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1cccc([N+](=O)[O-])c1 20135210 RXKDRJHBTFMNCX-GOSISDBHSA-N 429.498 3.576 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1F 229942101 KDXHMEZVUDMKTE-GEDLKBKPSA-N 429.488 3.780 30 50 IHEA C[C@@H]1C[C@@H](N=C2NS(=O)(=O)c3ccccc32)CCN1Cc1ccc(Br)cc1 1875381057 IUMNMWPYNOWRGP-PBHICJAKSA-N 448.386 3.541 30 50 IHEA C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(Cl)c(F)c1 55253833 YAFGDKGQCUNMLH-HXUWFJFHSA-N 433.955 3.683 30 50 IHEA 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([N+](=O)[O-])c2)o1 252428663 SNWXRRXECORCIY-OMQABGJUSA-N 437.839 3.895 30 50 IHEA C/C(=N\O)[C@@]1([n+]2ccccc2)[C@H](O)C[C@@H]2[C@@H]3CC=C4C[C@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253501869 GVQQNLKRJFAPTL-YHPYYJOOSA-O 425.593 3.814 30 50 IHEA biogenic Cc1nn(-c2ccccc2)nc1C(=O)[C@@H](C#N)c1nc(O)c2c3c(sc2n1)CCCC3 1875252619 WBHDFXVRJWBGGO-OAHLLOKOSA-N 430.493 3.655 30 50 IHEA COC(=O)c1ccccc1OCc1cc(/C=N/n2c(S)nnc2C(F)F)ccc1OC 2792433 MCOIAFLQRUGJHO-AUEPDCJTSA-N 448.451 3.761 30 50 IHEA CC(=O)C1=C(c2ccccc2)NC(=S)N[C@H]1c1cc(Br)ccc1OCC#N 12379303 QDUPDYXTDWAQKU-IBGZPJMESA-N 442.338 3.871 30 50 IHEA COc1cccc(/C=N/N2C(=O)[C@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1OC 18130255 LJESWOWFPQXGMM-SWYJSODDSA-N 438.483 3.930 30 50 IHEA CC(=O)OCC(=O)C1=CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](OC(C)=O)C[C@@]12C 253501583 JZPSRZBVUXAFOV-CAXCCDQUSA-N 426.509 3.504 30 50 IHEA CCOC(=O)N[C@@](Nc1sc2c(c1C#N)CC[C@H](C)C2)(C(=O)OCC)C(F)(F)F 2191888 XFJHEMDMGIKTPT-BTDLBPIBSA-N 433.452 3.724 30 50 IHEA CC(=O)N(C1=C(N2CCOCC2)C(=O)c2ccccc2C1=O)c1ccc(Cl)c(Cl)c1 12379329 NPBNTTQCYIRUIE-UHFFFAOYSA-N 445.302 3.969 30 50 IHEA COc1ccc(NC(=S)N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1 16671657 VCCRNEFNUZSUIA-UHFFFAOYSA-N 425.535 3.817 30 50 IHEA CCSCCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccs1 33936429 VQCAPNGENLQDQI-FXHACXQTSA-N 449.594 3.657 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(O)c(OC)c1 626580 VPQRNZFGZFCEOA-QGZVFWFLSA-N 436.302 3.694 30 50 IHEA biogenic,in-vitro COc1ccc(-c2n[nH]c(=S)n2/N=C/c2cc(OC)c(OC)c(OC)c2)cc1OC 2700127 KHWJCTNXNBTRPZ-SRZZPIQSSA-N 430.486 3.533 30 50 IHEA C=CCOC(=O)NCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 15722152 RXLIOYNXBHZZBI-OAQYLSRUSA-N 438.480 3.671 30 50 IHEA biogenic,in-vitro O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)Nc1cccc(Cl)c1 1204475 WDGFEGWWPXHNAI-OEAKJJBVSA-N 443.912 3.670 30 50 IHEA COc1ccccc1C(=O)N[C@@]1(C(F)(F)F)C(=O)N(Cc2ccccc2)C(C)=C1C(C)=O 2890230 BELCFSNXCMAJNK-JOCHJYFZSA-N 446.425 3.632 30 50 IHEA C[S@@](=O)(=NC(=O)c1ccc(Cl)c(C#N)c1)C1CCN(c2nc(C3CC3)ns2)CC1 2332239015 UAXZNUNFYDEHIP-LJAQVGFWSA-N 449.989 3.848 30 50 IHEA COc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O 861435 KEQIRXZPJAGGIQ-XOBRGWDASA-N 447.915 3.744 30 50 IHEA biogenic Cc1[nH]c2ccccc2c1/C=N/Nc1nc(Nc2ccc(F)cc2)nc(N2CCOCC2)n1 8670358 LIVLBLCCUBQPEM-AFUMVMLFSA-N 446.490 3.827 30 50 IHEA N#Cc1ccccc1Cn1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)c2ccccc21 253387517 FUUZDTUHIRWHNX-IIKAYKHESA-N 446.510 3.948 30 50 IHEA Cc1cccc(-n2c(N)cc(=O)nc2SC/C(O)=N/c2nnc(CC(C)C)s2)c1 2843417 HPSLTECGQVVKNS-UHFFFAOYSA-N 430.559 3.553 30 50 IHEA CC(C)(O)C#Cc1cccc(C(=O)N2CC[C@]3(CCCN(CCc4ccccc4)C3)C2)c1 12712341 VLDZRHUYYOWQLB-NDEPHWFRSA-N 430.592 3.980 30 50 IHEA COC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](c3cccs3)C2)[C@@H]1c1ccsc1 1422878 NAENSSYXXUOWNC-FSPWUOQZSA-N 443.546 3.743 30 50 IHEA CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(OC)c(OC)c2)C3)ccc1O 9559942 IGOSTFZBAVVBGU-IAGOWNOFSA-N 437.492 3.812 30 50 IHEA C[C@@H](C(=O)NS(=O)(=O)c1csc(-c2ccc(Cl)cc2)n1)c1ccc(C#N)cc1 1875350952 GHLCBZJSENODGW-GFCCVEGCSA-N 431.926 3.944 30 50 IHEA Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccc(Br)cc3)NC2=O)cc1 16115175 OFTRJNJFYIOISE-XYHOIZSOSA-N 445.342 3.708 30 50 IHEA COC(=O)[C@@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OCc1ccccc1)[C@H]2c1ccc(C)o1 4762042 KPOQPJDISKDIJW-ODMCQALKSA-N 449.503 3.944 30 50 IHEA O=C(c1ccc(COCC(F)(F)C(F)F)cc1)N1N=C(C(F)F)C[C@@]1(O)C(F)F 8455422 NSVMRAFWGOZPLM-MRXNPFEDSA-N 434.283 3.524 30 50 IHEA O=C1C(Cl)=C(N2CCN(c3c(Cl)cccc3[N+](=O)[O-])CC2)C(=O)c2ccccc21 9007672 GNOLONAQXJLMPA-UHFFFAOYSA-N 432.263 3.900 30 50 IHEA C=CCN(c1ccc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)cc1)S(C)(=O)=O 13896511 UHSWWPJEVDCLMA-UHFFFAOYSA-N 447.988 3.563 30 50 IHEA O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)/N=C(\O)c2ccccc2)cc1 16346535 RQLVVBKLXYTLSK-UHFFFAOYSA-N 440.437 3.932 30 50 IHEA N#C[C@H](C(=O)Cc1cc(Cl)cc2c1OCC2)c1nc2sc3c(c2c(=O)[nH]1)CCCC3 170595890 XOKRKBGVOIKJTE-OAHLLOKOSA-N 439.924 3.871 30 50 IHEA Cc1ccc(C(=O)[C@@H]2[C@H](c3cccnc3)[C@@](C#N)(C(N)=O)[C@@H]3C=Cc4ccccc4N23)cc1 15023931 ZKCIZRUNBYAAHG-TTZMFTMZSA-N 434.499 3.636 30 50 IHEA C=CCN1C(=O)NC(=O)/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)C1=O 15220512 COOJORAEDBCWID-LFIBNONCSA-N 426.856 3.575 30 50 IHEA N#Cc1cccnc1NCc1cccc(C(=O)Nc2ccc(Cc3nnc4n3CCC4)cc2)c1 1875262640 DQBTUBXFXMAWBB-UHFFFAOYSA-N 449.518 3.946 30 50 IHEA C=CCn1c(SCC(=O)NCc2ccco2)nc2sc3c(c2c1=O)CCCCC3 1133405 BNZNZBXLCBLLLZ-UHFFFAOYSA-N 429.567 3.914 30 50 IHEA CCOC(=O)[C@@H]1C(=O)C2=C(C[C@H]1c1ccccc1)NC(=O)C[C@@H]2c1ccc(OCC)cc1 12411780 WXGQZUHJFQKJAR-ROKPMTFOSA-N 433.504 3.879 30 50 IHEA C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)C1=O 14884460 UPSXJSPZISAVPK-AKDNYQFASA-N 427.589 3.718 30 50 IHEA CC[C@H](C)OC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1 169693469 JJODYIVJJCBWJV-LMOYHYAASA-N 425.525 3.950 30 50 IHEA COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)N3c4ccccc4C=C[C@@H]3[C@]2(C#N)C(N)=O)cc1 248254625 RJBLNDDUWYPSEN-NXNJFABFSA-N 449.510 3.941 30 50 IHEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccnc2)cc1C 8897563 UGKKUKRGCJUFBB-QFIPXVFZSA-N 437.540 3.709 30 50 IHEA COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2OC)cc1C 8996987 CJIAFTXHPSBZPH-JOCHJYFZSA-N 438.524 3.542 30 50 IHEA COc1ccc(OC)c([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2ccc(OC)c(OC)c2)c1 9559977 UGPYHPJZXIOTCS-QAPCUYQASA-N 437.492 3.725 30 50 IHEA N#Cc1c(Br)cccc1S(=O)(=O)N(Cc1cccs1)C[C@@H]1CCCO1 225833245 SQXIWOQTJCLLRZ-ZDUSSCGKSA-N 441.372 3.752 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@@H]1CCCN2CCCC[C@@H]12)Oc1ccc(Cl)cc1Cl 15306737 FSPJMFLBDJUDIG-WFASDCNBSA-N 437.345 3.812 30 50 IHEA C=CCOc1ccccc1[C@@H]1NC(=S)NC(C)=C1C(=O)Nc1ccc(OC)cc1OC 16393959 DIYLTIJULYCZOT-NRFANRHFSA-N 439.537 3.700 30 50 IHEA COc1cccc(N2C(=O)[C@H]3[C@@H](c4ccc(C#N)cc4)N(c4ccccc4)O[C@H]3C2=O)c1 230034725 HKOMONGSAWTIIM-YTFSRNRJSA-N 425.444 3.618 30 50 IHEA C/C=C(\C)C(=O)O[C@@H]1[C@@H]2C(C)=CC(=O)C2=C(C)C[C@@H]2OC(=O)[C@@](C)(OC(=O)/C(C)=C/C)[C@H]21 1848442103 MZEJRNQTOJWWBW-LLABFZGOSA-N 442.508 3.540 30 50 IHEA COCCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(Br)cc1 9313100 KQWVOYYURHSFNN-SFHVURJKSA-N 446.297 3.682 30 50 IHEA CCOc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CCCN(C)C)cc1OC 18212367 PMXNHVPABBTPKI-JOCHJYFZSA-N 438.524 3.624 30 50 IHEA CCc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2cnccn2)C(=O)N1[C@@H]1C[C@H]1C1CC1 1875262960 AHUDKAXHNMWPLJ-NJZLCIQWSA-N 435.553 3.798 30 50 IHEA C=CCn1c(SCC(=O)NC[C@H]2CCCO2)nc2scc(-c3ccccc3)c2c1=O 937455 XLWMQMRZWWGWGW-MRXNPFEDSA-N 441.578 3.698 30 50 IHEA O=C(C1=C(O)C(=O)N(Cc2cccnc2)[C@H]1c1cccs1)c1ccc2c(c1)OCCO2 6456817 OIGHNPWKTBTVSG-FQEVSTJZSA-N 434.473 3.693 30 50 IHEA O=S(=O)(/N=C(\O)OC[C@H]1CCCN2CCCC[C@H]12)Oc1cccc(C(F)(F)F)c1 36037700 GDFLYRPSKIETNA-CZUORRHYSA-N 436.452 3.524 30 50 IHEA COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)c2ccccc2)cc1 1110143 BMUYDCKTEUQBGI-UHFFFAOYSA-N 435.505 3.595 30 50 IHEA CC(=O)c1cccc(NC(=O)C[C@H]2S/C(=N\N=C(/C)c3ccc(Cl)cc3)NC2=O)c1 12342990 ZACPRRJPVSGZGR-LLXCYVELSA-N 442.928 3.883 30 50 IHEA COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1 95393467 BGEYCXUMDLYRJD-JOCHJYFZSA-N 431.492 3.869 30 50 IHEA 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)cc2[N+](=O)[O-])o1 104315329 MRXNDZGLIVZYFX-HTMZEBDZSA-N 437.839 3.895 30 50 IHEA C=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1c1ccc(OC)c(OC)c1 2871829 ZBYWDWNKQVSJAC-QFIPXVFZSA-N 428.554 3.729 30 50 IHEA C=CCNC(=O)CN(Cc1c(F)cccc1Cl)S(=O)(=O)c1ccc(Cl)cc1 3463521 LZDRDVVAWHCPOH-UHFFFAOYSA-N 431.316 3.626 30 50 IHEA CC1=C(C(=O)OC[C@@H]2CCCO2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 19644039 CCYIHSKRKWVUFP-YEJXKQKISA-N 445.899 3.759 30 50 IHEA biogenic COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2Cc2cccnc2)c1 9380698 YAGSYHGEKNIZQH-QFIPXVFZSA-N 430.460 3.877 30 50 IHEA CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(F)cc1 19792660 FHDVSHHHQXOUIY-FQEVSTJZSA-N 441.459 3.654 30 50 IHEA NC1=C(c2nc(-c3ccc(Br)cc3)cs2)C(=O)CN1CC1CCOCC1 218442641 RFSLFFPRQWHKLA-UHFFFAOYSA-N 434.359 3.511 30 50 IHEA CC(=O)N1CCN(c2cccc(N=C(O)[C@H](C)n3ccc4ccccc4c3=O)c2C)C1=O 328591483 JHENMNMPHGRNOT-INIZCTEOSA-N 432.480 3.948 30 50 IHEA N#Cc1cccc(S(=O)(=O)Nc2cc(O)c(Br)cc2Br)c1 225697953 UWBKYPNLGSORJT-UHFFFAOYSA-N 432.093 3.590 30 50 IHEA CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 253534421 IASNEQDWRXBECK-HTFFNDPKSA-N 430.541 3.952 30 50 IHEA biogenic C=CCn1c(COc2ccc(C)cc2OCC)nnc1SCC(=O)Nc1nccs1 2859688 ADBXTCIRIDNAQI-UHFFFAOYSA-N 445.570 3.938 30 50 IHEA C#CCOc1c(I)cc(C=C2C(=O)c3ccccc3C2=O)cc1OC 2986001 ITUWZKPBGRSQET-UHFFFAOYSA-N 444.224 3.774 30 50 IHEA COc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc(Cl)c1O 4119385 XEAHUSFUKXXBIR-OEAKJJBVSA-N 445.955 3.666 30 50 IHEA COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)c3ccc(C)o3)[C@@H]2c2ccco2)nc1C 8779354 VEFORPUHRAKRTO-AWEZNQCLSA-N 428.422 3.515 30 50 IHEA O=C(O)CCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 9065993 OHQJNODHXJIYHC-FQEVSTJZSA-N 438.436 3.818 30 50 IHEA COC(=O)COc1ccccc1/C=C1/CC/C(=C\c2ccccc2OCC(=O)OC)C1=O 13914106 ZUWPJAYGNODVPR-LRVMPXQBSA-N 436.460 3.620 30 50 IHEA C=CCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H](N(C)Cc1cccc3ccccc13)C2 14543119 VVTIRBQSIFHLCJ-JOCHJYFZSA-N 444.579 3.684 30 50 IHEA CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCCOC)ccc1O 6783978 FJRSSRVZWVEIRS-NRFANRHFSA-N 425.481 3.714 30 50 IHEA COc1ccc(/C=N/N=C2\NC(=O)[C@@H](Cc3cccc(C(F)(F)F)c3)S2)cc1OC 9090568 CTKXFKYEFIVIMC-SCWWFSKWSA-N 437.443 3.887 30 50 IHEA C=CCNC(=O)c1cn(Cc2ccc(C)o2)cc(C(=O)N[C@@H]2CCCc3ccccc32)c1=O 12134350 BOQORUKCMSUXKX-HSZRJFAPSA-N 445.519 3.521 30 50 IHEA Cc1ccc(C(=O)NCc2c(C)ncc3c2CCN(C(=O)C#Cc2ccccc2)C3)s1 12243454 CLELCUMOJVDTIE-UHFFFAOYSA-N 429.545 3.626 30 50 IHEA CCOC(=O)c1cccc(-c2ccc(C=NN3C(=O)[C@@H]4[C@H]5C=C[C@@H]([C@@H]6C[C@@H]56)[C@H]4C3=O)o2)c1 245226893 QTJFLUOEJMVMBX-UALGEBADSA-N 430.460 3.510 30 50 IHEA C[C@H]1C[C@@H](N(C)c2ncnn3c(Br)ccc23)CCN1Cc1cccc(C#N)c1 1875381115 KNWGJYRPGJWBGS-YJBOKZPZSA-N 439.361 3.853 30 50 IHEA C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(Cc3c[nH]nc3-c3ccc(F)cc3)CC2)C1=O 11787829 VPQDECJJRDFEAM-DEOSSOPVSA-N 439.535 3.705 30 50 IHEA C[C@@H]1C[C@@H](N(C)c2ncnn3c(Br)ccc23)CCN1Cc1cccc(C#N)c1 1875381114 KNWGJYRPGJWBGS-QAPCUYQASA-N 439.361 3.853 30 50 IHEA C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nc2sc(C)c(C)c2c1=O 628419 DHKFAJKIOAOUJR-UHFFFAOYSA-N 429.523 3.720 30 50 IHEA COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OC(=O)c1ccc(Cl)cc1 657434 ZZPYOCDZORZEGZ-OEAKJJBVSA-N 444.896 3.880 30 50 IHEA C=CCc1ccc(OCC(=O)N2CC[C@@H]3[C@@H](CCN3C(=O)OC(C)(C)C)C2)c(OC)c1 241316679 LTZJIRNGIBQJIY-RBUKOAKNSA-N 430.545 3.660 30 50 IHEA COc1cc(Cl)cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)c1O 8386977 ULRQMMMNOIBXIR-OEAKJJBVSA-N 445.955 3.666 30 50 IHEA CCOc1ccc(/C=N/n2c(-c3cc(OC)c(OC)c(OC)c3)n[nH]c2=S)cc1OC 17016445 VOPXFZXTGGSSHN-WSDLNYQXSA-N 444.513 3.923 30 50 IHEA COC(=O)c1ccccc1CS(=O)(=O)NCc1cccc(-c2ccc(C#N)s2)c1 751429037 GEVZITNVTNWQNV-UHFFFAOYSA-N 426.519 3.693 30 50 IHEA Cc1nnc(N2C(=O)C(O)=C(C(=O)c3cccs3)[C@H]2c2cccc([N+](=O)[O-])c2)s1 9370825 HHVSVMWTYZLLRE-CQSZACIVSA-N 428.451 3.599 30 50 IHEA COc1ccc(OC)c([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cccc(OC)c2OC)c1 9559878 FTCFCYFBPCFZLK-KBXCAEBGSA-N 437.492 3.725 30 50 IHEA COC(=O)C1=C(O)[C@H](C(=O)OC)[C@H](c2ccc(C)cc2)C(C#N)(C#N)[C@@H]1c1ccc(F)cc1 221572321 DUKLYTACAROTGN-HLAWJBBLSA-N 448.450 3.823 30 50 IHEA C=CCn1c(CCNC(=O)c2cccs2)nnc1SCc1ccc([N+](=O)[O-])cc1 2862059 GSBSHYMXEIRDQH-UHFFFAOYSA-N 429.527 3.699 30 50 IHEA COc1ccc(-c2csc(C3=C(N)N(C4CC(C)(C)NC(C)(C)C4)CC3=O)n2)cc1 9052009 JFZSDLDCWLAMOS-UHFFFAOYSA-N 426.586 3.640 30 50 IHEA COc1ccc(OC)c(/C=C2\SC(=S)N(/N=C/c3cc(OC)ccc3OC)C2=O)c1 15016615 VHZHGLCSWJKERA-TZRLVWCCSA-N 444.534 3.956 30 50 IHEA C=CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(F)cc2)c(C)c1 19885224 JGHSXSZZNWEJDF-JOCHJYFZSA-N 438.499 3.839 30 50 IHEA CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)[C@H]2c2ccncc2)cc1 95950919 LSARXZFYIICSGG-QFIPXVFZSA-N 446.507 3.736 30 50 IHEA Cc1ccc(-c2[nH]nc(NS(=O)(=O)c3cc(Br)c(C#N)cc3F)c2C)o1 328594508 PKIMMCZAAMBTSG-UHFFFAOYSA-N 439.266 3.861 30 50 IHEA Cc1cc(OCC(C)C)ccc1C(=O)C1=C(O)C(=O)N(CCN(C)C)[C@H]1c1cccnc1 9067605 GHKDGPYLYOVATO-QFIPXVFZSA-N 437.540 3.565 30 50 IHEA biogenic C[C@]1(CN2C(=O)[C@H](CC(=O)NC3CC3)S/C2=N/c2ccc(F)c(Cl)c2)CCCO1 1875265282 LNSRJUSHZWQBGC-OXPOCATESA-N 439.940 3.648 30 50 IHEA CCCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccncc2)cc1C 17138291 LMRXIYALCUKKBL-JOCHJYFZSA-N 437.540 3.709 30 50 IHEA CCOc1cc(/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)ccc1OC 4113357 VEIUARNIGHEPTA-JJIBRWJFSA-N 439.564 3.706 30 50 IHEA CC(C)Oc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(F)cc2)cc1 8743771 CRMUHZHZQGRWPD-NRFANRHFSA-N 426.488 3.753 30 50 IHEA N#Cc1ccccc1Cn1cc(C=NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)c2ccccc21 239046630 FUUZDTUHIRWHNX-NXQGKGCJSA-N 446.510 3.948 30 50 IHEA O=C(C1=C(O)C(=O)N(c2ncccn2)[C@@H]1c1cccc(Br)c1)c1ccco1 1152939 DMEQZSLEFVLRPU-OAHLLOKOSA-N 426.226 3.615 30 50 IHEA CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(I)cc1 19535487 IOGZSCKRFYQIKW-QGZVFWFLSA-N 437.277 3.822 30 50 IHEA CC1=C(C(=O)OC[C@H]2CCCO2)[C@@H](c2cc3c(cc2Cl)OCO3)C2=C(CCCC2=O)N1 19644041 CCYIHSKRKWVUFP-LRTDBIEQSA-N 445.899 3.759 30 50 IHEA biogenic COCCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2F)S/C1=N/c1ccsc1 1875262269 BLSGBKJQKVCIIV-GALDBLJUSA-N 425.482 3.633 30 50 IHEA C=CCN1CCC[C@H]1C(=O)N1C[C@@H]2C[C@H](C1)[C@@H]1CCCCN1[C@H]2Cc1cccc(F)c1 2356156560 HQJKYGZTJQNODJ-GPXHLONLSA-N 425.592 3.720 30 50 IHEA CCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCOC)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 16193118 WBUJNSIBFIVXDL-HXUWFJFHSA-N 440.452 3.608 30 50 IHEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CC(=O)N1CCOCC1)[C@H]2c1ccco1 9483116 ZPLMJRGIUGHPNN-DEOSSOPVSA-N 435.524 3.755 30 50 IHEA COc1ccc(C[C@H](C)c2noc(-c3ccc(-n4ncc(C#N)c4N)cc3)n2)cc1OC 1875260451 LAUNVYUGCHZRQB-AWEZNQCLSA-N 430.468 3.740 30 50 IHEA C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H](NCc1ccccc1OC(F)(F)F)C2 14537825 KBUNBTCZRSEIHK-KRWDZBQOSA-N 448.489 3.851 30 50 IHEA C=CCC1(CC=C)CCCN1C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1 55153344 JXHSOLHQQTYSIJ-HXUWFJFHSA-N 449.517 3.909 30 50 IHEA CCOc1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)ccc1OC(=O)c1ccccc1 657844 OMGMNKCDVNCAPR-LFVJCYFKSA-N 438.505 3.925 30 50 IHEA