smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)OCCCNC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2108844 CPVZKIXNEICQJF-NPMXOYFQSA-N 426.517 2.523 0 1 IFAF biogenic COc1ccc2nccc(N3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 6716196 FJJRARSJHITRGH-UHFFFAOYSA-N 436.541 2.836 0 1 IFAF O=c1n(Cc2ccc(P(=O)(O)O)cc2)c2ccccc2n1Cc1nc2ccccc2[nH]1 28569545 KNZIXYDDZTYTJS-UHFFFAOYSA-N 434.392 2.579 0 1 IFAF NC(=O)C1CCN(Cc2ccc(OCCCN3CCC(Cc4c[nH]cn4)CC3)cc2)CC1 28570807 XRGYDLMRCYFETA-UHFFFAOYSA-N 439.604 2.831 0 1 IFAF N[C@H]1CN(c2cc(N3CCC(F)(F)C3)ncn2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F 36310928 LKUGIJRTOCZQPS-ABAIWWIYSA-N 427.377 2.587 0 1 IFAF CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C 37263689 FBHSPRKOSMHSIF-SGXXTPSESA-N 441.524 2.563 0 1 IFAF Cc1nc(Nc2ncc(/C=C/c3ccc(O)cc3)s2)cc(N2CCN(CCO)CC2)n1 58581235 DFUBAJWODJFOBB-QPJJXVBHSA-N 438.557 2.975 0 1 IFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)O)O[C@@H](CO)[C@@H]2O3)cc1 95901574 WGYNXZDTDZWEBG-ZWVMGRIOSA-N 428.441 2.808 0 1 IFAF O=C(C[C@@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1 95906770 VSQQHDAONHYKEH-UFYCRDLUSA-N 437.968 2.887 0 1 IFAF CN(Cc1ccc2c(c1C(=O)O)OCO2)C(=O)N[C@@H](C(=O)NC(C)(C)C)c1ccccc1 95920979 MTAQSNRDDITUHH-GOSISDBHSA-N 441.484 2.911 0 1 IFAF in-vitro Cn1cc(C(=O)NCc2c(-c3ncco3)n(-c3ccccc3)c3ncccc3c2=O)cn1 96170099 YXWXHCNPFBTTRB-UHFFFAOYSA-N 426.436 2.704 0 1 IFAF COC(=O)C1=C[C@@H]2C3=C(NCCCN)c4cc(Br)ccc4N(C)C3=N[C@H]2C=C1 103185328 QZRIEZNEQSNBLB-HOCLYGCPSA-N 443.345 2.615 0 1 IFAF O=C(NCCN1C[C@H]2CC(n3c(=O)[nH]c4ccccc43)C[C@@H]2C1)c1ccc(F)c(F)c1 299836278 NBFIGLOBSRAMFW-HZPDHXFCSA-N 426.467 2.921 0 1 IFAF COc1cc2c3c(c1)O[C@@H]([C@H](CNC(=O)OC(C)(C)C)Cc1ccnn1C)[C@@H](C2)C3=O 587431123 IGVLFYBKWWQJHF-LFRPXUGBSA-N 427.501 2.928 0 1 IFAF O=C(O)CNC(=O)Cn1ccc2ccc(NC(=S)NCCc3c[nH]c4ccccc34)cc21 1857643536 GOWQIHZCRGJRIM-UHFFFAOYSA-N 449.536 2.853 0 1 IFAF O=C(O)CCCn1c(SCc2cc(=O)n3ccccc3n2)nc2ccsc2c1=O 2925406 MBKDJOMTMSKXRO-UHFFFAOYSA-N 428.495 2.623 0 1 IFAF C[C@@H](CO)NC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 4547870 LQKXYRBYLKNMGK-FFZOFVMBSA-N 428.529 2.874 0 1 IFAF COc1cc(OC[C@@H](O)CN2CCN(c3ccc(C)c(C)c3)CC2)cc(OC)c1OC 26750011 ACLTXLPIMJKDPC-FQEVSTJZSA-N 430.545 2.891 0 1 IFAF COc1ccccc1N1CCN(CCN2C(=O)N[C@@H]3c4ccccc4S[C@H]3C2=O)CC1 40937697 JRTYMGUXHKIIRB-NHCUHLMSSA-N 438.553 2.585 0 1 IFAF COc1ccc(S(=O)(=O)N2CCS[C@H]2C(=O)NC2C3CC4CC(C3)CC2C4)cc1 66258890 PLOHHELARDKNLH-UQLYEZFFSA-N 436.599 2.700 0 1 IFAF O=C(Cc1ccccn1)N1CCCCN2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO 95875192 HHLDRMSRJWVWNH-RZUBCFFCSA-N 444.373 2.838 0 1 IFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1CCC(F)(F)F 95881222 KHVYVYRXJLLSFZ-ZAWLATJESA-N 440.462 2.895 0 1 IFAF N[C@@H]1CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC[C@H]1O 169706487 LQASHUDUJOBHMP-CXAGYDPISA-N 431.468 2.634 0 1 IFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(NCc4cc(Cl)ccc4F)nc23)N1 205025080 VNWWHYFXHZKFKQ-UUASQNMZSA-N 441.854 2.889 0 1 IFAF NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2Br)CC1 218671818 KDVZJCYZKUTIHP-ZDUSSCGKSA-N 445.287 2.662 0 1 IFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cccc(F)c4[nH]3)c2c1)N1CCOCC1 586957814 FEWGVKALDSYOME-UHFFFAOYSA-N 428.445 2.644 0 1 IFAF COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4cccc(I)c41)[C@@H](C2)C3=O 587426520 CXUMUISACIMYJK-YPMLDQLKSA-N 433.201 2.895 0 1 IFAF COC(=O)[C@@H]1CC[C@]2(C[C@H]1C(=O)OC)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587596891 XAUYAZLDXZSSMV-KWTVHPDNSA-N 426.421 2.855 0 1 IFAF Cc1oc2c([C@H]3CCN(C)C[C@H]3O)c(O)cc(O)c2c(=O)c1[C@@H](O)c1ccc(F)cc1 1772616761 JYWYBFQSFMWIOI-OXTHUFEASA-N 429.444 2.513 0 1 IFAF Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCCO[C@@H]4O)c4ncccc43)cc2)cn1 1857642374 JCOBRQXITLOLKK-RDPSFJRHSA-N 431.496 2.712 0 1 IFAF O=C1[C@@H]2CCC(=O)N2Cc2ccccc2N1CCCCCN1CCN(c2ccccn2)CC1 1857766805 JBCYRKCMIPOHCQ-QHCPKHFHSA-N 447.583 2.912 0 1 IFAF COc1ccc([C@H]2OC(=O)C[C@@H]2C(=O)N2CCN(c3ccccc3F)CC2)cc1OC 201462372 GYQXUWFVGWZKAK-KSFYIVLOSA-N 428.460 2.796 0 3 IFAF N=C(N)c1ccc2[nH]c(-c3cc([C@H](CC(=O)O)C(=O)O)cc(-c4cccnc4)c3O)nc2c1 14957050 MURBWCHGWQNSHJ-HNNXBMFYSA-N 445.435 2.924 0 1 IFAF COc1cc2c(cc1-c1cnco1)C(=O)N(C)[C@]1(CCN(C(=O)N3CCCCC3)C1)N2 28529535 RNJIYWDDFNGEMY-QFIPXVFZSA-N 425.489 2.856 0 1 IFAF CC(C)C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 29347325 YUTFDOKLZTWOIW-FKBYEOEOSA-N 440.540 2.889 0 1 IFAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOC[C@@H]1C(N)=O 34800044 MRMPJCJPMMLVBE-QGZVFWFLSA-N 445.882 2.861 0 1 IFAF CC(=O)N1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(F)cc4)n[nH]c3C2(C)C)CC1 45367541 SLPVPGYVCSWHFM-UHFFFAOYSA-N 427.480 2.637 0 1 IFAF CC(C)Nc1nc2cc3cc(Cl)c(Cl)cc3cc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O 49018458 FDNUGRXVUFPIMX-TVFCKZIOSA-N 426.300 2.928 0 1 IFAF COc1cc(-c2nc(CN3CCN(C(=O)c4ccco4)CC3)co2)cc(OC)c1OC 72182559 NFHWKXLROVAZCI-UHFFFAOYSA-N 427.457 2.918 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)OC[C@@H]3CCCN3C)cs2)c1 82083855 HAHHNPHOUSRYDP-HIFRSBDPSA-N 433.530 2.583 0 1 IFAF COCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)C[C@@H](C(C)C)N2 82206389 XTSROIJNHCEKGJ-HNNXBMFYSA-N 442.438 2.617 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95716979 VFCWJKASGFIUHM-ZFESTWDMSA-N 437.540 2.950 0 1 IFAF CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1 95899286 RYECPGKWYGDOHH-ZMUPPCTCSA-N 431.533 2.661 0 1 IFAF COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N(C(C)C)C2=O)cc(OC)c1 96273443 GYLWBZWFJFWZEQ-HSZRJFAPSA-N 426.469 2.689 0 1 IFAF Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccc(F)cc2)[C@H](N)CC3)c1 142890109 CMGYRYFOUICACH-NHCUHLMSSA-N 428.533 2.638 0 1 IFAF O=C1[C@@H]2[C@@H](C(=O)N1C1CCCCC1)[C@H]1C=C[C@H]2[C@H]2[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@@H]3[C@H]12 195446359 KSOCXRSCFJVURG-IQPYEDJSSA-N 436.552 2.916 0 1 IFAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3Cl)[C@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356754694 RHKFLXSBHKASJB-XSRIEOKSSA-N 448.922 2.561 0 1 IFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1 95903694 IVUYJGYOJUFOBT-KZNAEPCWSA-N 429.344 2.938 0 3 IFAF COc1ccc(Oc2ncnc(N3CCC(Oc4ncc(F)c(N)n4)CC3)c2F)cc1 49021914 UDVBFHPKSIMPAJ-UHFFFAOYSA-N 430.415 2.976 0 1 IFAF CCCCO[C@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2ccco2)C1 82199401 TURBZXFUZBURJL-BZSNNMDCSA-N 449.548 2.805 0 1 IFAF C/C(=C\COc1ccc2ccc(=O)oc2c1)CC[C@H](O)[C@@](C)(O)CC[C@H](O)C(C)(C)O 85956103 FWPVXMSUMLUNAJ-CWMROXFSSA-N 434.529 2.922 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)Nc3ccccc3)[C@@H]2N1C(=O)CC1CC1 95881047 LBONTWVGIVESGP-GOBOOSRMSA-N 447.535 2.810 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCCCC3)O[C@@H]1CO2 95888435 DEUDVIDKDIWUGK-YFVAEKQCSA-N 443.544 2.818 0 1 IFAF O=C1[C@H]2[C@H]3C=C[C@@H](CCC3)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 100679099 JWYMJWDIWFHMKV-DGQTTZFYSA-N 443.979 2.620 0 1 IFAF CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCC(=O)OCC(C)C)CN1C 103209143 MRCJXPZJIUWJCX-UHFFFAOYSA-N 439.944 2.797 0 1 IFAF COc1cncc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1 139572238 ASZDDSOEOYZMAH-HOTGVXAUSA-N 436.516 2.546 0 1 IFAF N[C@@H](CC(=O)N1CC[C@@H]2[C@@H](Cc3nnc(C(F)(F)F)n32)C1)Cc1cc(F)c(F)cc1F 299851775 JQIYEBPQYRFTMS-FIXISWKDSA-N 447.383 2.620 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(O)nc(=O)n(Cc3ccco3)c2N)N1 587756307 DANKEJDAMJVAFC-ABKXIKBNSA-N 449.280 2.698 0 1 IFAF O=C(N[C@H](n1ncc2c(O)ncnc21)C(Cl)(Cl)Cl)OCCc1ccccn1 1857565742 IDMPAWGBFYHPQJ-CYBMUJFWSA-N 431.667 2.765 0 1 IFAF CN(C)CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 2356298204 BERWMUIAUWHFLU-NLWGTHIKSA-N 426.527 2.639 0 1 IFAF CCCCC[C@H](O)C=CC=C(C[C@H](O)CO)[C@@H](CCCCCCC(=O)O)NC[C@@H](C)O 2356768070 JRTYBZLZAZUAMC-YPIGPJMWSA-N 443.625 2.918 0 1 IFAF O=C([C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCc2ccccc21 4143729 UERFTSSINPQVDF-OAHLLOKOSA-N 428.539 2.681 0 3 IFAF COc1ccc([C@@H]2OC[C@H](C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H]2CO)cc1OC 15161249 QLEYCCSZYVKRKW-WCJKSRRJSA-N 432.469 2.909 0 1 IFAF biogenic CCC(=O)OC[C@H]1O[C@@H](n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 33505301 VNTXNMQMZZLXIF-DNNBLBMLSA-N 436.675 2.986 0 1 IFAF O=C(c1nn(-c2ccccc2Cl)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112931231 JBGRTKIXFMHXNQ-UHFFFAOYSA-N 443.912 2.952 0 1 IFAF NC1=N[C@@](c2cc(NC(=O)c3cnc(OC(F)F)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226098332 RJJGEYWYAXLUHB-PCULOGHHSA-N 443.332 2.663 0 1 IFAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299877640 HQGAJSCSKXUYHG-OZOXKJRCSA-N 427.526 2.976 0 1 IFAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Br)c1OCC(N)=O 587377191 LNTIAWVEOUFGGH-HNNXBMFYSA-N 435.274 2.919 0 1 IFAF CCOc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N1CCOCC1 587401643 VABBNORIYDDXEB-OAQYLSRUSA-N 440.496 2.920 0 1 IFAF CCN(CC)c1ccc(-c2nn(C(=O)C(=O)N3CCCC3)c(=O)c3ccccc23)c(O)c1 587667723 RMAFQWZDANTEKG-UHFFFAOYSA-N 434.496 2.878 0 1 IFAF CC(=O)O[C@@H]1C[C@@]2(C)[C@@H]([C@@H](OC(=O)c3ccc(O)cc3)C=C(C)C[C@H]2O)[C@@]1(O)C(C)C 2356440025 KHLABRVSJLTKHQ-RUHLZPOJSA-N 432.513 2.974 0 1 IFAF COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCCO)cc1OC 4049224 LQOVTWBVBBXDEK-PKOBYXMFSA-N 449.301 2.667 0 1 IFAF Cc1cccc2c1O[P@@](=O)(OC[C@@H]1C=C[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C1)OC2 36287092 LHGAUFVMLCRJDH-CICUUBSBSA-N 429.373 2.861 0 1 IFAF CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@@H]4O[C@H](C[C@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31 40957671 UPNPHDYOBCYLCB-JWDDDWNDSA-N 438.561 2.746 0 1 IFAF COc1cccc(CN2CCCn3c(c4c(=O)n(-c5ccccc5OC)[nH]c4cc3=O)C2)c1 73197944 DQKCDKBMEPYLJK-UHFFFAOYSA-N 446.507 2.904 0 1 IFAF Fc1ccc2[nH]ccc2c1-c1nc(N2CCOCC2)c2nc(CN3CCOCC3)ccc2n1 95577203 WWKWKMNWCVHWGF-UHFFFAOYSA-N 448.502 2.981 0 1 IFAF O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO 95797156 OOVSSMIUCYUNIE-LSTHTHJFSA-N 433.455 2.815 0 1 IFAF O=c1c2ncn([C@H]3C=C[C@@H](CO)C3)c2nc2[nH]c(-c3ccc(Br)cc3)cn12 101885108 BRCLFRYWADKNED-RISCZKNCSA-N 426.274 2.911 0 1 IFAF Cc1ccccc1NC(=O)CSCn1[nH]nc2c(=O)nc(Cc3ccc(F)cc3)nc1-2 136885951 XIGPSUPPWIULRT-UHFFFAOYSA-N 438.488 2.834 0 1 IFAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C)n2c1COCC2)c1cccc(OC)n1 146089491 BHNFEYMPVWGYMC-DOTOQJQBSA-N 426.517 2.928 0 1 IFAF O=C(Nc1ccc(C2=CCN(C(=O)[C@@H]3COCCO3)CC2)nc1)N1Cc2ccccc2C1 166914199 AUKRIWWOBIHRHH-QFIPXVFZSA-N 434.496 2.660 0 1 IFAF CN1C[C@H]2CN(Cc3ccc4cc5c(cc4n3)C[C@]3(C5)C(=O)Nc4ncccc43)C[C@@H]2C1 169703609 ZWDXVXXJCSEOJC-DYLHXGEVSA-N 425.536 2.612 0 1 IFAF CC(=O)O[C@H]1C=C(C)[C@H]2[C@@H]([C@H]1C(C)(C)O)[C@H]1O[C@@H]2C/C(C)=C\C[C@H](OC(C)=O)[C@@]1(C)O 205381255 AMJWWBIYKZSOFC-LJNVXACHSA-N 436.545 2.688 0 1 IFAF COC[C@H]1CCCN1c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 261182903 WMMADQFFCDKHIY-UCNVEGJOSA-N 439.560 2.947 0 1 IFAF Nc1ccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(C(F)(F)F)c1 587095531 JHQLTPJMNFUQRS-UHFFFAOYSA-N 426.420 2.852 0 1 IFAF Cc1c(I)cnn1[C@H](C)c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587183220 WVQHVFCIUOZPEE-SECBINFHSA-N 430.271 2.685 0 1 IFAF O=C1Oc2cc(O)ccc2C(=O)[C@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1 587564057 YDCADRRHCMZJOW-IEBWSBKVSA-N 443.415 2.886 0 1 IFAF CN(C(=O)c1cc2c(C(=O)N3CCCC3)n[nH]c2cc1O)c1ccc(N2CCOCC2)cc1 1772636657 PAGPOZMFSDBEOC-UHFFFAOYSA-N 449.511 2.618 0 1 IFAF CC(C)C[C@H]1CN(C2CCN(c3nc(=N)[nH][nH]3)CC2)[C@@H](Cc2ccc(Cl)cc2)CN1 1857639221 FRLVSSBXGSSNCF-ICSRJNTNSA-N 432.016 2.771 0 1 IFAF C1COCCOCCN(CCC23CC4CC(CC(C4)C2)C3)CCOCCOCCO1 72112230 JLQVLNOPWLXMEC-UHFFFAOYSA-N 425.610 2.992 0 1 IFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCCCC1 95886794 DLWPYFVJGIHEFS-CBPXPLCBSA-N 436.980 2.852 0 1 IFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1 95886907 JOEKHTNVWLEBBB-MYGLTJDJSA-N 438.515 2.523 0 1 IFAF O=C(C[C@@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1 95906669 XHVPXRPDTSKFBG-UFYCRDLUSA-N 435.952 2.663 0 1 IFAF COC(=O)c1c(C(=O)OC)c2cc(N(C)C)ccn2c1C(=O)c1ccc(OC)c(OC)c1 299823737 SYSANJQJRORTEW-UHFFFAOYSA-N 440.452 2.827 0 1 IFAF COC(=O)C[C@]1(c2cc(OC)c(OC)c(OC)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441680 GUOYLULQYAYGSA-IQMFZBJNSA-N 428.437 2.927 0 1 IFAF C=CC(=O)N1CCN(c2cccc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1 1857599264 PAKRXUPCFIIXRZ-UHFFFAOYSA-N 426.476 2.570 0 1 IFAF COc1ccc(CNC(=O)[C@H]2CCC[C@@H](NCc3nccs3)CN(C)C(=O)C2)cc1 2356320642 XBAXFAYBOCRZTC-ZWKOTPCHSA-N 430.574 2.575 0 1 IFAF CC[C@H](O)[C@H](O)CC=CCC=CCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)O 2356399320 SGWBJJCEIJQCHD-HSALFYBXSA-N 440.581 2.576 0 1 IFAF CC(C)=CC[C@H](O)[C@H](C)CCOc1ccc(CCNC(=O)C=CS(C)(=O)=O)cc1O 2356419891 IEWVIPWDRYCORF-MJGOQNOKSA-N 439.574 2.731 0 1 IFAF CCCCCC(=O)O[C@@H]1C[C@@](C)(O)[C@H]2CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356604874 JQVVOIUDDPAGDM-FJDVCKPCSA-N 436.501 2.871 0 1 IFAF CCOc1ccccc1-n1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O 905627 PHVKLJGUKGTQKT-UHFFFAOYSA-N 425.510 2.735 0 3 IFAF COc1cccc(CN2CCN3C=C(C(=O)N[C@@H]4CCc5ccccc54)OC3=NC2=O)c1 206055629 IFBAJQGJWAIWKY-HXUWFJFHSA-N 432.480 2.964 0 3 IFAF O=C(c1cnsn1)N1CCOc2ccc(CN3CCN(c4ccccc4)CC3)cc2C1 12242706 FAZCYKILIKIVCC-UHFFFAOYSA-N 435.553 2.895 0 1 IFAF Nc1nc(NC[C@H]2CCCN2Cc2c(F)cc(F)cc2F)nc2nc(-c3ccco3)nn12 13612494 ZHCSPKNWHTYBEP-GFCCVEGCSA-N 444.421 2.855 0 1 IFAF COc1cc([C@H](O)[C@@H]2C(=O)OC[C@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1OC 14676606 OAOSUAXPARQSHL-XMCHAPAWSA-N 446.452 2.515 0 1 IFAF biogenic O=C1C[C@@H]2CCN(S(=O)(=O)c3ccccc3)C[C@@H]2CCN1Cc1ccc2c(c1)OCO2 15673155 URROGHGNLPEACW-OALUTQOASA-N 442.537 2.865 0 1 IFAF biogenic CC(C)(C)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN 27651893 FHUQJXVVSIBATN-JOCHJYFZSA-N 448.652 2.861 0 1 IFAF Cn1cc(C(=O)O)c(=O)c2cc(C(F)(F)F)c(N3CCN(c4ccccn4)CC3)cc21 40949568 CSNCXYHQAHXBRC-UHFFFAOYSA-N 432.402 2.977 0 1 IFAF COc1cc(-c2cnc(N)c(N3CC[C@@H](C(=O)O)[C@@H](C4CC4)C3)n2)cc(OC)c1OC 64447297 VULRUXSWMVFYTN-HUUCEWRRSA-N 428.489 2.689 0 1 IFAF CN(C)Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F 64540286 UPUZEZAWKYBLBL-UHFFFAOYSA-N 429.468 2.641 0 1 IFAF COc1ccc(Cn2cnc3c4nc(=O)n(Cc5ccc(F)c(F)c5)c-4ncnc32)cc1 95583857 UFUGGYDJVZPMEN-UHFFFAOYSA-N 434.406 2.871 0 1 IFAF CNC[C@@H]1Oc2c(NC(=O)NC3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95857632 HFFGMDRCIAVIES-YRNRMSPPSA-N 432.565 2.580 0 1 IFAF COC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95889448 ANBHAEVZQGXPDF-KYJSFNMBSA-N 444.509 2.944 0 1 IFAF COc1cc(OC)cc(N(C[C@@H](O)CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204146883 DDNOUEXAVDQPMR-GOSISDBHSA-N 435.484 2.539 0 1 IFAF NCC1CN(c2cccc(-n3ncc4cnc(-c5cnn(CC(F)(F)F)c5)cc43)n2)C1 224861780 YKRVUDKGPNZLLY-UHFFFAOYSA-N 428.422 2.636 0 1 IFAF CC(=O)O[C@H]1CC(C)(C)[C@]2(O)CCc3c(cc4c(c3C)CC(=O)O4)[C@@]2(C)[C@H]1OC(C)=O 238789684 WCCSJIZIWQOIQU-RXOYHEDQSA-N 430.497 2.685 0 1 IFAF CC(C)C1=C2[C@@H]3CC=C(CO)[C@@H]4O[C@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@]3(C)CC[C@]2(C)CC1 257407076 DMPGFSQMXITJPT-ZUAXIKKWSA-N 434.573 2.709 0 1 IFAF endogenous,in-man CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1[C@@H]1[C@H]2CN(S(C)(=O)=O)C[C@H]21 653682149 OIZLCUZCGQCNEP-ATCWAGBWSA-N 429.468 2.732 0 1 IFAF CCON1CCN=C1Nc1ccc(CCc2ccc(NC3=[N+](OCC)CCN3)cc2)cc1 653722007 GWFAWWOHIDPJQL-UHFFFAOYSA-O 437.568 2.842 0 1 IFAF C[C@]1(c2c[nH]c(C(=O)NC[C@@H]3CCCO3)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962730615 OKVIKRDAZDPAPY-LUQKVYGDSA-N 435.446 2.833 0 1 IFAF COC(=O)c1nc(N)sc1[C@@]1(c2ccc(F)cc2)N[C@H](C(=O)O)Cc2cccc(F)c21 962900739 SMTIQHFKJXTZRH-QKKBWIMNSA-N 445.447 2.681 0 1 IFAF C[C@@]1(c2ccc(N3CCCOC3=O)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857601582 QHOVMSVZVHJLGT-QFIPXVFZSA-N 443.406 2.961 0 1 IFAF Cn1ccc(-c2ccc(Cc3cc(C(=O)NC[C@@H]4CCCO4)nc4c3ccn4C)cn2)n1 1857652018 FGEROXCEFCKHLR-SFHVURJKSA-N 430.512 2.868 0 1 IFAF COC(=O)CSc1nnc(-c2ccc(S(=O)(=O)NCc3cccs3)cc2)o1 4356484 DJUZJVLFAADZRF-UHFFFAOYSA-N 425.513 2.542 0 3 IFAF O=C(CNS(=O)(=O)NCc1cccc(Oc2ccccc2)c1)NCCc1ccccc1 73280450 SNYZUBCRCIUOTO-UHFFFAOYSA-N 439.537 2.762 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)CC)[C@@H](C)CO2 95693919 ILJGMXMVVDGLNM-FTRWYGJKSA-N 433.549 2.778 0 1 IFAF CCN1[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]1[C@@H](C(=O)Nc1ccccc1)[C@@H]2CO 95881447 OPFBOJMKCVWWQL-LGKPFJOYSA-N 430.508 2.533 0 1 IFAF CC1(C)c2cc(OCC(=O)N3CCNCC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114800826 FRWUXXBREKMJMS-UHFFFAOYSA-N 428.492 2.720 0 1 IFAF Cc1cc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)nc(C(F)(F)F)n1 116824663 CGKPQJZFNDMIHC-GASCZTMLSA-N 443.433 2.593 0 1 IFAF O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)N1c2ccccc2C[C@H]1c1ccc(F)cc1 147068409 WTJXYVKIGJQVOM-FQEVSTJZSA-N 434.471 2.619 0 1 IFAF CCS(=O)(=O)c1ccc2nc([C@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2c1 587207810 WSXFIABYMHLIDK-KRWDZBQOSA-N 431.470 2.799 0 1 IFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)NC[C@H]4CCCO4)cc1)[C@@H](C2)C3=O 587450089 RPANAHFXNRIZIY-BVZALQNUSA-N 443.521 2.815 0 1 IFAF CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587760229 JVCRTYYAXKXRLW-WQBCIRTESA-N 427.314 2.748 0 1 IFAF O=C(Cc1ccc(F)cn1)Nc1cc(C(=O)c2cn(C3COC3)c3ccncc23)ccn1 1772570198 AOTLIYNFQKYREJ-UHFFFAOYSA-N 431.427 2.949 0 1 IFAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3ccn(C(F)F)n3)cs2)CO1 1772580898 RODMHPIORBBNPR-BEPCFFQHSA-N 428.490 2.878 0 1 IFAF O=C1C(=O)N(CCCCn2cc(COc3cc(=O)oc4ccccc34)nn2)c2ccccc21 1772581951 FVPARRRAMFSXTE-UHFFFAOYSA-N 444.447 2.973 0 1 IFAF COc1cc(CN(C)[C@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CNC1=O 1772587582 ZTWLJZKOXNVMNO-MRXNPFEDSA-N 439.512 2.754 0 1 IFAF Cc1cc(-c2nc3cnc(N4CCN(C)CC4)cc3n2Cc2ccccc2)cn(C)c1=O 1772614695 IHGZNIIOYCXUDD-UHFFFAOYSA-N 428.540 2.906 0 1 IFAF O=S(=O)(c1ccc2c(c1)c(=NCc1ccc(F)cc1)[nH]n2C1CC1)N1CCC(O)CC1 1911571289 FMIQINYXNZLHRR-UHFFFAOYSA-N 444.532 2.690 0 1 IFAF CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO 2356319119 DCLSORVKIYKBGI-KJBBBAAKSA-N 444.609 2.779 0 1 IFAF CC1=CC(=O)O[C@H]2C[C@@H](CC[C@H](C)C=CCC1)O[C@@](O)([C@H]1CSC(=O)N1CO)C2 2356456725 OFLWPNGXBLYXIX-YUZRNDJPSA-N 425.547 2.966 0 1 IFAF COc1ccc(CNC(=O)[C@@]2(C)Cc3c(-c4ccc(C(N)=O)cc4)ccnc3O2)cc1OC 61930300 VMWYSLOOSCLXQA-RUZDIDTESA-N 447.491 2.875 0 3 IFAF Cc1c(C(=O)NCc2ccco2)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12 2922630 VYSLYZMKQZNGPO-UHFFFAOYSA-N 428.514 2.548 0 1 IFAF CCOc1ccc2sc(NC(=O)NCCN3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)nc2c1 4199695 FCMHZZDHSQSHLR-OGRXGRENSA-N 426.498 2.624 0 1 IFAF CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)N2C(=O)[C@H]3CCCC[C@@H]3C2=O)ccc1C 9955311 QRKHBFAMMHEZTB-NJAFHUGGSA-N 449.573 2.528 0 1 IFAF COc1ccc([C@H]2C(C(=O)O)=C(COC(C)=O)Oc3cc4c(cc32)OCO4)c(OC)c1 17176659 JXWOGGXSDWPUSV-HXUWFJFHSA-N 428.393 2.859 0 1 IFAF CNC(=O)CCN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 28818262 OWYSKDBZVGPFCE-AWEZNQCLSA-N 430.917 2.707 0 1 IFAF NS(=O)(=O)c1cc(C(=O)CSc2nc3cc4c(cc3[nH]2)OCCO4)ccc1Cl 58650314 CPDWGRXCTGPNOE-UHFFFAOYSA-N 439.902 2.610 0 1 IFAF in-vitro CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)cn3)c2)[C@H](O)[C@@H](O)[C@@H]1O 64541163 XUPGVSNPRBPZJE-OSKXVONFSA-N 430.888 2.913 0 1 IFAF CCCS(=O)(=O)Nc1ccc(OC)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F 72142835 AHNLMXJLZJEFPI-UHFFFAOYSA-N 437.453 2.518 0 1 IFAF COc1cc(N[C@H](C)CCCNC(=O)NCCCC[C@H](N)C(=O)O)c2ncccc2c1 84602743 BDVFRNIQEGGWRL-QAPCUYQASA-N 431.537 2.705 0 1 IFAF Cn1cc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2cccc(F)c2)[C@@H](N)CC3)cn1 88260851 XZGNTSNNIOOGQW-YADHBBJMSA-N 428.533 2.638 0 1 IFAF O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3c(Cl)cccc3Cl)[C@@H]12 95585613 AMAAVTIAJSORPS-NXEZZACHSA-N 428.282 2.958 0 1 IFAF Cc1ccccc1-c1ccc([C@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@@H]23)cc1 95663685 PWWGPPAFJNXYSE-SONWIMMPSA-N 427.504 2.868 0 1 IFAF CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95885221 YJLZEKXXFSNZLA-STEAMIEHSA-N 431.360 2.629 0 1 IFAF COC(=O)C(C(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)/C=C/c1ccc(O)c(OC)c1 118088925 GYWBYEKCMUYXGS-JMQWPVDRSA-N 426.421 2.769 0 1 IFAF CC(C)CCC(=O)N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O 217106214 NSJXQNTZZXTVKQ-BKRIMNEDSA-N 440.584 2.685 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3CN(c4nccc(-c5ccccc5)n4)[C@H]3C2)c1 261169242 SNTVZAJHZVAGTG-CVDCTZTESA-N 437.507 2.994 0 1 IFAF CC(=O)N[C@@H](Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)c1ccc(Br)cc1 586984540 GOLYTKGIWMPUIO-HNNXBMFYSA-N 438.303 2.992 0 1 IFAF CC(=O)Nc1cc(F)ccc1-c1csc(-n2c(O)cc([C@@H](CC(=O)O)C(=O)O)c2O)n1 587945074 KKUNXWNDOLOLQP-GFCCVEGCSA-N 449.416 2.752 0 1 IFAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@H](c2n[nH]cc2I)N1 962966823 AOGVWKAHMNEGET-QPUJVOFHSA-N 439.587 2.634 0 1 IFAF O=C(NCc1ccccc1)NC[C@@H]1O[C@@H](Cc2cc(-c3cccc(O)c3)on2)CC[C@@H]1O 2356458618 PKKCUFFYIYWBBI-GIWBLDEGSA-N 437.496 2.998 0 1 IFAF CC[C@@H]1CN2[C@H](C(=O)O)Cc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@@H](COC(C)=O)C(=O)OC 2356551867 VBOBNXDCSBQRLE-SIPBKJAZSA-N 442.512 2.919 0 1 IFAF CC(=C[C@H](O)[C@H]1O[C@H]2CCC(Cl)=CCC=C(C)[C@@H](O)CC(=O)O[C@H]1C2)CC(=O)O 2356582251 YRWQFUVUGRHGTJ-ZZAJSIFASA-N 428.909 2.842 0 1 IFAF CCOC(=O)N1CCC(N2C(=O)c3cc(C(=O)NC4CCCCC4)ccc3[C@H]2O)CC1 4940055 RLAVJLJYOKXERO-OAQYLSRUSA-N 429.517 2.817 0 3 IFAF CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cc3c(c2n1Cc1ccccc1)CCC3 13608895 LBZKCAJYHMFIHZ-UHFFFAOYSA-N 434.492 2.961 0 1 IFAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)c3ccco3)C[C@H]12 25207933 CPZSSNXKBIYMAR-GOSISDBHSA-N 445.431 2.594 0 1 IFAF biogenic Cc1ccccc1N1CCN(c2ccc(N3C[C@H](CN(N)C=S)OC3=O)cc2F)CC1 28351963 OQLSZGOWOARLBK-SFHVURJKSA-N 443.548 2.919 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C=C[C@H]45)[C@H]3C2=O)CC1 34224129 SPQLZFKUEFXYHP-QCDPFPNKSA-N 447.579 2.817 0 1 IFAF O=C1O[C@@H](CNC(=S)C(F)F)CN1c1ccc([C@H]2C=CS(=O)(=O)CC2)c(F)c1 38480345 IYGUGOJGCZKOCU-JQWIXIFHSA-N 434.461 2.749 0 1 IFAF O=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@H](O)C[C@]1(O)COc1c(F)ccc(F)c12 71340809 RTEIMUPDVZGBOZ-YXKWSERDSA-N 430.856 2.956 0 1 IFAF Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1NC(=O)CCN1CCN(C)CC1 72318830 NSKYYUZMAXEZIR-AQTBWJFISA-N 425.508 2.839 0 1 IFAF CCCCO[C@H]1C[C@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)c2cnccn2)C1 82199497 GXNQWDHEPUEGAY-RBBKRZOGSA-N 440.544 2.634 0 1 IFAF O=C(Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)[C@H](c1ccccc1)CN2)c1ccco1 82224493 JDTOORPJKJIUGK-INIZCTEOSA-N 434.477 2.980 0 1 IFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C2=O 95668302 FGFJNWQPGUBCRY-WHSLLNHNSA-N 448.564 2.571 0 1 IFAF CN1[C@H](C(=O)NC2CCCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]21 95878913 DLYLXSSGAFZZRX-RLBLXZPPSA-N 439.531 2.697 0 1 IFAF C[C@@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc(-c3cccc4[nH]ccc34)[nH]c2n1 144013309 BYPBFDASESWSQG-HUUCEWRRSA-N 433.516 2.951 0 1 IFAF CC(C)[C@@H](O)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147733686 AAPCMUAAQFZHRZ-XQBPLPMBSA-N 431.577 2.619 0 1 IFAF Cc1cnc([C@@H](O)[C@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)s1 148312380 UMXYERGGYAZKSZ-KXBFYZLASA-N 426.546 2.576 0 1 IFAF Cc1cn(-c2ccnc(Nc3cc(C)c(OCCO)c(C)c3)n2)cc1CN1CC[C@@H](O)C1 473123252 UQRBPKDDLLIVLG-OAQYLSRUSA-N 437.544 2.874 0 1 IFAF N=C(N)c1ccc([C@@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1 1857549341 NWAGTUQRZPXSNY-IBGZPJMESA-N 441.218 2.965 0 1 IFAF CCOC(=O)[C@@H]1CN(CCn2c(O)nc3ccccc3c2=O)CC[C@@H]1c1ccc(F)cc1 1857648022 ZYKGPZCLGUYTEM-UYAOXDASSA-N 439.487 2.910 0 1 IFAF CN=c1[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)Nc1cccc(O)c1 2356309805 OUQOTAOPKIVOIG-JGZQNTQSSA-N 445.585 2.757 0 1 IFAF CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NC2CC2)C(=O)N1CCC1=CCCCC1 95565751 DBGOXESYNGUYIK-LJQANCHMSA-N 429.561 2.527 0 3 IFAF COc1cccc(CN2CCN3C(C(=O)Nc4ccc5c(c4)OCO5)=COC3=NC2=O)c1 205224964 HZHWYJQHYJMBIE-UHFFFAOYSA-N 436.424 2.528 0 3 IFAF COc1ccc([C@@H](O)[C@H]2CO[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2CO)cc1OC 59184936 HIVHBYHHZGTBDZ-ZXJYCPGTSA-N 434.485 2.759 0 1 IFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(C4CCCC4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 66165917 JJUHNMTUMKOHET-GRARQNNCSA-N 439.961 2.560 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1ccccn1)CC31CCN(C)CC1 95793864 PYLWIKOGJGAJSE-OAQYLSRUSA-N 434.540 2.735 0 1 IFAF O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95795308 CSXAVIOBTDLUSY-ZDXQCDESSA-N 431.467 2.699 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95892145 FHKFRFOBLHJQGZ-UKPHBRMFSA-N 430.482 2.856 0 1 IFAF COc1cc(/C=C\C(=O)NCCCCNC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O 95918952 CHEMZHJQHCVLFI-NTLHZVPKSA-N 440.496 2.854 0 1 IFAF biogenic,in-vitro CN1C(=O)[C@]2(N=C1N)c1cc(Br)ccc1OC21CCC(OC(F)F)CC1 169700476 VEMKSWQLZBRLCK-LICNNDGESA-N 430.249 2.744 0 1 IFAF O=C(O)CNC(=O)c1nc(-c2ccccc2)c2c(=O)n(Cc3ccccc3)ccc2c1O 169710934 ZNTKWONFVUVAKP-UHFFFAOYSA-N 429.432 2.632 0 1 IFAF CCOC(=O)[C@H](CCc1ccccc1)O[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O 253670865 JNGVBETXENHKFM-HSQYWUDLSA-N 439.508 2.994 0 1 IFAF Cn1nc(-c2nc3cc(Cl)nc(Cl)c3[nH]2)c(I)c1C(=O)O 587179583 BUCAUMSUKBTJHG-UHFFFAOYSA-N 438.012 2.968 0 1 IFAF C[C@@H]1CN(c2ccccc2)CCN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1 1857603170 IEDPCBGAOHTUKR-GOSISDBHSA-N 429.542 2.631 0 1 IFAF CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)c1ccc(C(=O)N[C@H]2CC(=O)O[C@@H]2O)cn1 1857641302 FTLSJWPSANAVHI-XTJBDQBJSA-N 447.491 2.726 0 1 IFAF CC[C@@H](C)c1ccc2cc3c(c(O)c2c1O)C(=O)C[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C3 12504239 XGORHSPGULYMCV-HHYQQTLHSA-N 430.497 2.835 0 1 IFAF in-vivo CN(CCC(=O)N[C@H](CC(=O)O)c1ccccc1)C(=O)c1cc2cc(C(=N)N)ccc2o1 13776139 BKAFLTJDDHLGDJ-QGZVFWFLSA-N 436.468 2.511 0 1 IFAF COc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN(C)c2ccccc2)cc1 43527530 ZMNPQXHWFOGHGG-SVFBPWRDSA-N 429.586 2.820 0 1 IFAF biogenic CC(C)N1C[C@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)OC1=O 95582267 JRPZTMIRCLOWKY-SXLOBPIMSA-N 425.441 2.729 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95847514 XZCLZSCKQUIJEK-QYWGDWMGSA-N 426.517 2.770 0 1 IFAF O=C(NC1CCC1)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1 95879127 UQMALDGDLJOZEM-IQFVJIFQSA-N 433.552 2.558 0 1 IFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1CC1CC1 95879817 AKMTYLUIJWUUKW-YXPKMTABSA-N 439.531 2.554 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)N3CCCCC3)O[C@@H]1CO2 95888438 DEUDVIDKDIWUGK-HFSMHLIXSA-N 443.544 2.818 0 1 IFAF O=S(=O)(Nc1cccnc1)c1ccsc1-c1nc2nc(Br)c[nH]c-2n1 586953878 QZUVWUIQNKGOSJ-UHFFFAOYSA-N 437.304 2.991 0 1 IFAF O=C(c1ccc2nc(-c3ccc(Br)cc3F)[nH]c2c1)N1CCN(CCO)CC1 587143149 YADKEVDWUYQIQF-UHFFFAOYSA-N 447.308 2.882 0 1 IFAF COc1cc2c3c(c1)O[C@H](c1cccc(OC)c1OCCN1CCOCC1)[C@@H](C2)C3=O 587444313 OCSHNILIMWVDAL-FDDCHVKYSA-N 425.481 2.904 0 1 IFAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](CN3C(=O)c3cnccn3)Oc3ccccc32)cc1 2356302548 YPLKYKHCKWFCIW-GHTZIAJQSA-N 430.464 2.694 0 1 IFAF CC(=O)O[C@@]1(C)[C@H]2CC(=O)[C@H]3[C@@H](C)C(=CC(=O)OCCN(C)C)CC[C@H]3[C@@]2(C)CC[C@H]1O 2356381681 VSOOIUBBPUOYRM-SCJATBGKSA-N 449.588 2.752 0 1 IFAF NCCCC[C@H]1CNC(=O)C(=O)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 13662171 OMFOJOXOQKPENC-AWEZNQCLSA-N 425.373 2.723 0 3 IFAF COC(=O)[C@@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1ccc(Cl)cc1 96020383 USKSZQPUIUBGCP-IBGZPJMESA-N 440.924 2.668 0 3 IFAF CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21 3831562 VXFJYXUZANRPDJ-OUJGAGHGSA-N 430.545 2.773 0 1 IFAF O=c1cc(N2CCOCC2)oc2cc(OCCS(=O)(=O)Cc3ccccc3)ccc12 13677049 UXRSRHKUMRJIDW-UHFFFAOYSA-N 429.494 2.623 0 1 IFAF Cc1ccc2nc(NC(=O)CCNS(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)sc2c1 20530407 VBYGAISDTQEXSL-UHFFFAOYSA-N 442.522 2.753 0 1 IFAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1cnc2ccccc2c1 64491833 WSRKKOTYMZMVTM-UHFFFAOYSA-N 447.514 2.532 0 1 IFAF O=C(NC1CC1)c1ccc2c(c1)C[C@@H](c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2 66077241 VFAIQZQSSKJRCW-MRXNPFEDSA-N 427.464 2.924 0 1 IFAF OCc1cc([C@@H](O)CN[C@@H]2Cc3ccc(NC[C@@H](O)c4ccccc4)cc3C2)ccc1O 73224085 XLLFIZZCSSXWLL-ARMFNRFLSA-N 434.536 2.820 0 1 IFAF CN1CCC[C@H]1COC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82088149 QEVCBIYJZVZIFA-SJORKVTESA-N 441.484 2.560 0 1 IFAF O=C(N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5)c1ccccc1 87723637 JTROBHIBXSVMKT-PTNQIIBFSA-N 446.547 2.755 0 1 IFAF COc1ccccc1NC(=O)N[C@H]1C=C[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO 95676172 WADXMENNSPGANR-MDRHQERFSA-N 439.512 2.769 0 1 IFAF Cc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2C2=C[C@@H]3NC=CN[C@H]3C=C2)n1 100096410 OQGQQFZJUWLMHH-FPOVZHCZSA-N 439.523 2.846 0 1 IFAF CCOC(=O)[C@@H](C)N1C(=O)COc2cc(F)c(N3C(=O)c4ccc(C)cc4C3=O)cc21 103220805 ALERQULQXAIANG-GFCCVEGCSA-N 426.400 2.612 0 1 IFAF O=C(CN1CCOCC1)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167875712 TXVZAQJGYFCPLH-UHFFFAOYSA-N 447.539 2.577 0 1 IFAF CC(C)(OCC(=O)N1CCc2c(n(Cc3cccc(F)c3)c3ncccc23)C1)C(=O)O 204653445 ZOSSWVJKAQRBRE-UHFFFAOYSA-N 425.460 2.988 0 1 IFAF COc1cnc(C(=O)Nc2cc(C)c(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)c(C)n1 226098114 KWSLJWBQHGENGP-SCLGINMFSA-N 435.406 2.687 0 1 IFAF CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(N5CCOC5=O)nc4)cc3SC[C@@H]12 299867535 QFOKKGZIKHUCDV-IRXDYDNUSA-N 440.481 2.641 0 1 IFAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(S(=O)(=O)C(F)(F)F)ccc3[nH]2)c1 586936750 UUALFZSTJSWAOZ-UHFFFAOYSA-N 436.437 2.538 0 1 IFAF Oc1cc(O)nc(SCc2nc3c(I)cnc(Cl)c3[nH]2)n1 586966174 AIJRMQSUFGIUHM-UHFFFAOYSA-N 435.634 2.709 0 1 IFAF COc1ccc2nc(-c3nc4cc(C(=O)N5CCN(CCO)CC5)ccc4[nH]3)sc2c1 587034000 BGJUPMNSZDESRG-UHFFFAOYSA-N 437.525 2.598 0 1 IFAF CCOC(=O)[C@@H]1CS(=O)(=O)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587374642 KYYNUTUMHWTLGN-LQBOVUBWSA-N 448.468 2.627 0 1 IFAF Cn1ccc(C(=O)C[C@@]2(C(F)F)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)n1 962719119 RYKUSOAOXNDZDH-SUMWQHHRSA-N 435.324 2.910 0 1 IFAF CCOC(=O)[C@@H]1CCN(Cc2ccccc2)C[C@@]12N[C@H](C(=O)O)Cc1cc(C)c(O)cc12 963494266 ZMLRSSHFUPQDCA-QYXIYQDXSA-N 438.524 2.580 0 1 IFAF COc1cc(/C=C/C(=O)NCCNC(=O)C23CC4(N)C[C@@](C)(C2)C[C@@](C)(C4)C3)ccc1O 1857543480 WWUVHXAPEUOFQX-UMCBQHIMSA-N 441.572 2.724 0 1 IFAF COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccc(C(=O)N3CCCC3)cc2)n1 4354596 HZTVALKRHCQYKV-UHFFFAOYSA-N 432.480 2.794 0 3 IFAF Nc1ccc(C[C@H](C(=O)O)c2cn(C[C@@H]3CCCCN3C(=O)c3ccccc3)cn2)cn1 13985373 DXPCOTQKAXKFMI-PMACEKPBSA-N 433.512 2.966 0 1 IFAF CN(C)CCNC(=O)c1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2 40919112 WDXLEIFOYAQNAO-IBGZPJMESA-N 433.512 2.558 0 1 IFAF COc1ccc2c(c1)SCC(=O)N2C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 45337798 GZKLUMRJLRBGLF-FQEVSTJZSA-N 432.452 2.592 0 1 IFAF O=C(O)C1=C(NC(=O)C(F)(F)C(F)(F)c2nc(-c3ccc(O)cn3)no2)CCCC1 49036519 PSKPOJIUOVATKK-UHFFFAOYSA-N 430.314 2.593 0 1 IFAF CCc1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCC(C)(C)N(C)C)cs1 82074648 ALQGOFZRLCBKME-QGZVFWFLSA-N 433.574 2.904 0 1 IFAF CCOC(=O)CN1CCN(c2nc(NCCC(C)C)c3cc(OC)c(OC)cc3n2)CC1 82130165 KDBQFSIKGUGUQK-UHFFFAOYSA-N 445.564 2.790 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(C)=O)[C@@H](C)CO2 95689826 ADNFOFPYARHFIV-CKJXQJPGSA-N 433.549 2.778 0 1 IFAF CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1 95888045 NOJSEWJLKXFTPT-LMNJBCLMSA-N 443.544 2.722 0 1 IFAF COc1ccc([C@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC 110652171 QOGNAYAXBGIZOM-CVEARBPZSA-N 427.438 2.613 0 1 IFAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCC(F)CC2)C(=O)CO)c1 117298622 KHUBQZHRXJZGMB-MECVUYKESA-N 445.579 2.845 0 1 IFAF Cc1ccc(NC(=O)CN(C)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)c(C)c1 140429581 GASXJSIXOOYQHN-JOCHJYFZSA-N 429.471 2.631 0 1 IFAF COc1cc(C2=C(c3cn(CCCO)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC 198593506 IFUKBECSYNPLCY-UHFFFAOYSA-N 436.464 2.617 0 1 IFAF COc1cnc(C(=O)Nc2cc(F)c(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1 221203153 NBFXBDBSLJNUCE-SJCJKPOMSA-N 445.348 2.897 0 1 IFAF COc1nccc2ccc(C(=O)N3CCC4(CC3)Cc3cnn(C(C)C)c3C(=O)N4)cc12 261145150 NTWKKBDOFAUBIA-UHFFFAOYSA-N 433.512 2.982 0 1 IFAF COC(=O)c1ccc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2n1 587170379 APYIZWLNHXWWRV-GOSISDBHSA-N 440.456 2.952 0 1 IFAF CCOC(=O)C1=CN(C2CC2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587592639 IHCUGQABMCOQJZ-GBXCKJPGSA-N 435.432 2.934 0 1 IFAF COC(=O)c1c(CC(=O)O)[nH]c([C@@]2(C)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1C 962617290 CBFMOFCTQFOEDA-SFDCACGMSA-N 430.501 2.894 0 1 IFAF COCCNC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1 2356765021 JDNQDTRQRJSFDB-CEWLAPEOSA-N 425.577 2.716 0 1 IFAF CN1Cc2cc(C(=O)N3CCc4c([nH]c5ccccc45)C3)ccc2N[C@@H](CC(=O)O)C1=O 14946226 YRBQVPLXZMRHLA-FQEVSTJZSA-N 432.480 2.594 0 1 IFAF O=C(c1ccco1)N1CCc2cc(S(=O)(=O)N3C[C@@H](c4cccs4)NC3=O)ccc21 28463961 QHXAXKSLTKRPSH-HNNXBMFYSA-N 443.506 2.999 0 1 IFAF COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@@H](C)CN3)cc1 82211769 GUCLOILLACDGTM-ZDUSSCGKSA-N 426.498 2.505 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CN(Cc2ccccc2OC)C1 95865028 MAORFGSZJDXUTA-QFIPXVFZSA-N 449.551 2.845 0 1 IFAF CCC(=O)N1CC2(CCN(Cc3cncnc3)CC2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95865283 HBBJXYJGSIXUFN-OAQYLSRUSA-N 449.555 2.786 0 1 IFAF CC1(C)C2=C(CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1)C(Nc1nc(N)nc(Cl)n1)=NC2 96172410 NKUOESXIVNUQQF-SWLSCSKDSA-N 438.923 2.588 0 1 IFAF CN1CCN(S(=O)(=O)c2ccc3c(c2)C(=O)C(=O)N3Cc2ccc3ccccc3c2)CC1 103229784 ZHWQABAAWBOKDB-UHFFFAOYSA-N 449.532 2.505 0 1 IFAF C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4cn(C)c(C(=O)NC5CCCC5)n4)cc3n21 117688586 MYNPMSCRXYCTGE-CQSZACIVSA-N 448.527 2.994 0 1 IFAF COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCN4C[C@H](C)O[C@H](C)C4)CC3)c2c1 220777804 LMCXULSGXABOOZ-HDICACEKSA-N 443.592 2.513 0 1 IFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(Cl)nc3[nH]2)cc1 586939988 GOPFBIGFEYDHLY-HNNXBMFYSA-N 433.921 2.562 0 1 IFAF CCn1ccc(C(=O)C[C@@]2(C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587768050 ZNSFINYQOPPPPU-NSPYISDASA-N 438.297 2.980 0 1 IFAF COc1cc([C@@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)ccc1OCCCC(=O)O 963523275 GVGNOMWHMULFEP-GAJHUEQPSA-N 429.469 2.815 0 1 IFAF CNC(=O)c1cc(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)ccc1O 1772613629 AZZVDIJPTYOAKS-UHFFFAOYSA-N 426.864 2.601 0 1 IFAF CC(=O)n1cc([C@H]2C=C(C(=O)N3CCOCC3)O[C@@H](OCCCCO)C2)c2ccccc21 13118584 LWYKIPOADRWCHO-FDDCHVKYSA-N 442.512 2.663 0 3 IFAF O=C(N[C@@H]1CCCc2ccccc21)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1 100446114 TUUNLUNWLLCMGW-OAQYLSRUSA-N 445.519 2.539 0 3 IFAF COc1cc(OC)c2c(c1)S(=O)(=O)N(COC(=O)c1c(Cl)cccc1Cl)C2=O 26027101 SJVAVJFCYQMQJM-UHFFFAOYSA-N 446.264 2.970 0 1 IFAF CC(=O)OCC1=C(C(=O)OC(C)(C)C)N2C(=O)[C@H](OCCc3ccccc3)[C@H]2SC1 26500646 DXCNNMBUZIQBEA-AZUAARDMSA-N 433.526 2.688 0 1 IFAF Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)CC1 29222492 QQAGKFNEBOHJEO-JOCHJYFZSA-N 447.583 2.590 0 1 IFAF COC(=O)[C@@H]1[C@@H](c2ccc(O)c(OC)c2)c2c(cc(OC)c(OC)c2OC)C[C@H]1CO 35034256 VFUGENWPKDSREU-DCPHZVHLSA-N 432.469 2.512 0 1 IFAF Cn1cc(-c2ccc(N)c(NC(=O)c3ccc(N4CCC5(CCNC5)CC4)nc3)c2)cn1 40891641 XVCHNZHSYGQSJT-UHFFFAOYSA-N 431.544 2.897 0 1 IFAF CONC(=O)c1cnc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)CC2)s1 73196433 NWUZSGXKAFYGPZ-UHFFFAOYSA-N 432.333 2.776 0 1 IFAF C[C@@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCOCCN(C)C 82083992 ROGVKKDBIGGZDG-MRXNPFEDSA-N 425.485 2.735 0 1 IFAF COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CCCCC3)[C@@H](CO)O2)nn1 95905051 CLHWPOAUJXNTFQ-KKLQWCBXSA-N 442.560 2.949 0 1 IFAF O=C(NC[C@@H]1CN(c2ccc(N3CC[C@@H](O)C3)c(F)c2)C(=O)O1)c1ccc(Cl)s1 113086856 HYLFUJWLOLVJRE-CHWSQXEVSA-N 439.896 2.867 0 1 IFAF CC/C(=C(/CC)c1ccc(OS(N)(=O)=O)cc1)c1ccc(OS(N)(=O)=O)cc1 136079983 AAUJFIUVFUZQHG-ISLYRVAYSA-N 426.516 2.582 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OC)c(Cl)cc3[nH]2)[C@@H](C)O)cc1 586939800 XCEIGQLCVASNMX-QGHHPUGFSA-N 425.894 2.634 0 1 IFAF N[C@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Sc3ccccc3)cc2[nH]1 587225453 OYISCSGGXWCUBX-ZBFHGGJFSA-N 442.497 2.538 0 1 IFAF CCOC(=O)C1=CN(C)C(=O)C[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587341780 XSCYQXSPDUSQRV-OFNKIYASSA-N 425.412 2.938 0 1 IFAF C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CCCOCC3)n2)C1 653755674 NFFKMNVVPSXMLO-FQEVSTJZSA-N 438.454 2.887 0 1 IFAF C[C@]1(Nc2cnc(C(F)(F)F)cn2)CCC[C@@H]1NC(=O)c1ncccc1-n1nccn1 1772623164 UNZFNWZMBMDMAR-UGSOOPFHSA-N 432.410 2.624 0 1 IFAF C[C@H](CC(=O)Nc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21 1772627406 MXWSDPOMLUXVHM-SZNDQCEHSA-N 442.466 2.750 0 1 IFAF Cc1c(C(=O)N2C[C@H]3CCC[C@@H](C2)[C@H]3CC(F)(F)F)cnn1-c1nc(=O)c2cccn2[nH]1 1857607794 WYFFDCABSFQCJG-FICVDOATSA-N 448.449 2.957 0 1 IFAF C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@]2(CCc3cc(CO)ccc32)C1=O 1857744429 VYYXMRNGLDORDI-QLXKLKPCSA-N 447.535 2.700 0 1 IFAF Cn1cccc1C(=O)N1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1 12605114 SWTFYUBDHQLDLO-NRFANRHFSA-N 432.455 2.750 0 1 IFAF biogenic COCCc1ncc(C(=O)O)c(NCc2ccc(-c3ccccc3-c3nnn[nH]3)cc2)n1 13832790 KQXWOHJRNGPSKO-UHFFFAOYSA-N 431.456 2.823 0 1 IFAF Cc1cn([C@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(Cl)ccc4O3)O2)c(=O)[nH]c1=O 25991646 RVLRBHLDPAIIAN-HSUZBZBUSA-N 426.749 2.686 0 1 IFAF CCCCOc1ncc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cn1 64540005 HMCGDFODMALXIA-ADAARDCZSA-N 436.936 2.832 0 1 IFAF CNC(=O)C(=O)[C@H](C)NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl 64559160 IKTYGNJRDVXHJL-JTQLQIEISA-N 443.809 2.766 0 1 IFAF COc1cc([C@@H](O)[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1OC 85801135 OAOSUAXPARQSHL-PNHOKKKMSA-N 446.452 2.515 0 1 IFAF CC(=O)OCc1c2c(c(O)c(=O)n1C(C)C)C(=O)N(Cc1ccc(F)c(Cl)c1)C2=O 87723501 WNCOXBDKJGQWEM-UHFFFAOYSA-N 436.823 2.787 0 1 IFAF CC(C)(Oc1ccc(Br)cn1)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(C(N)=O)(C3)C2 100075852 OVWCXNJONVXOBU-PBIXJIOQSA-N 436.350 2.798 0 1 IFAF CN[C@H]1Cc2cc(F)c(CNS(=O)(=O)c3cn(C)cn3)cc2[C@H]1Cc1ccccc1 114195394 JECCAYNKSCZQNF-CTNGQTDRSA-N 428.533 2.508 0 1 IFAF O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cn2cnc3ccccc32)cc1 140154568 FDABCCAYKRYDMJ-XLUOOQCGSA-N 438.487 2.783 0 1 IFAF O=C(CNC(=O)c1ccccc1)NC1CN([C@H]2CC[C@@H](c3ccc4c(c3)OCO4)CC2)C1 167635423 VLGQQGBAZGCDNJ-CYWCHRQTSA-N 435.524 2.672 0 1 IFAF CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](C(=O)N[C@H](C)c2ccccc2)C(C)C)CC1 504679449 TVZBMYDJHZPXMZ-BVYCBKJFSA-N 444.620 2.617 0 1 IFAF biogenic CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cncc(Cl)c3[nH]2)C(C)C)cc1 586932166 BQMKWJIXPMBYKP-QGZVFWFLSA-N 435.937 2.923 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)[C@@H](C)O)cc1 586935647 FQGCXVKOOKGAQM-QLJPJBMISA-N 445.419 2.871 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc3c(c1)c(C)nn3[C@@H]1CCS(=O)(=O)C1)O2 587409833 JQCZIBLCDHBEKY-KUHUBIRLSA-N 426.498 2.696 0 1 IFAF Cc1cc(-c2nc(-c3cnc(OC[C@H]4COC(=O)N4)c(C)n3)no2)cc(NC(C)C)n1 653766292 HIWNLCVVOZWAKB-AWEZNQCLSA-N 425.449 2.513 0 1 IFAF CCOC(=O)C[C@@]1(c2ccn(C)n2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963168595 DDDZMIZLKYMGAD-XIKOKIGWSA-N 445.825 2.888 0 1 IFAF CCOc1cc([C@@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)ccc1O[C@H](C)C(=O)OC 963555190 VEYPCHLWVCFFBW-QTPGKHNVSA-N 429.469 2.728 0 1 IFAF Cc1cc(-c2nc3cnc(N4CCOCC4)cc3n2[C@@H](C)c2ccccn2)cn(C)c1=O 1772639963 GCKFWYUWDASDPX-KRWDZBQOSA-N 430.512 2.946 0 1 IFAF COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@]21N[C@H](N)N(CC(F)F)C1=O 1772640350 QSFIZNNJBHAJRU-QILSHIJVSA-N 435.515 2.741 0 1 IFAF CO[C@@]1(C)N(C/C=C/c2ccccc2)C(=O)C2=C[C@@]3(C(=O)N(C)c4ccccc43)C(=O)N21 1857647474 KPBUNTFVWJNRLC-CPBUKKLUSA-N 429.476 2.503 0 1 IFAF COC[C@@H]1CCCN1Cc1nc(C2(O)CCN(C(=O)COc3ccccc3)CC2)cs1 2356338942 FIFDOPZXMXBKGA-SFHVURJKSA-N 445.585 2.643 0 1 IFAF CC[C@@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cc(OC)ccc1OC)CCO2 11979189 CHXHJZJWGYHSIL-JOCHJYFZSA-N 439.556 2.809 0 1 IFAF COc1cc(Cc2cnc(N)nc2N)ccc1OCCCCN1C(=O)c2ccccc2C1=O 13532491 QWQJKUZKWASFCJ-UHFFFAOYSA-N 447.495 2.696 0 1 IFAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)N)c2=O)c1F 13580574 UUYVCIJKZWTODH-LBPRGKRZSA-N 433.430 2.807 0 1 IFAF C[C@H](Cc1cccc(CC(=O)NCc2ccccc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1 28703725 BNWMNRFNCJDJEV-BCHFMIIMSA-N 448.563 2.998 0 1 IFAF CCOc1ccccc1-c1nc(C(=O)N(C)CC(=O)NCCCN2CCCC2)cs1 82073970 LTNHLLOZDDXWDJ-UHFFFAOYSA-N 430.574 2.883 0 1 IFAF CCCN(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95726207 OJRDZACXYZFMIB-ZQIUZPCESA-N 449.411 2.560 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C=C[C@@H]54)[C@H]3C2=O)CC1 100679527 SPQLZFKUEFXYHP-VUDBXFIESA-N 447.579 2.817 0 1 IFAF CCS(=O)(=O)Nc1ccc2c(c1)/C(=C(/NC1CCN(C)CC1)c1ccccc1)C(=O)N2 103298320 UIGIRTBPIVPDKE-DQRAZIAOSA-N 440.569 2.952 0 1 IFAF COC1(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc5c4OCO5)CC3)CC2)CC1 147708379 BWMBSQXAENBLPV-KDURUIRLSA-N 429.561 2.781 0 1 IFAF O=C1[C@H]2[C@H]3C=C[C@H]([C@H]2C(=O)N1C1CCCCC1)[C@H]1[C@H]2C(=O)N(C4CCCCC4)C(=O)[C@@H]2[C@H]31 195446350 KSOCXRSCFJVURG-JTEOHHQPSA-N 436.552 2.916 0 1 IFAF CCn1c(=O)c2cn[nH]c2c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc21 205098155 QZQRTZUWMWXSHN-UHFFFAOYSA-N 438.509 2.586 0 1 IFAF CCN1CCC[C@H]1CNc1[nH]c(N2CCOCC2)nc(=O)c1-c1ccc2ccccc2n1 221555130 FBXXLGYLCDDZBQ-SFHVURJKSA-N 434.544 2.718 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4[C@@H](C)COC[C@H]4C)n3)C2)cc1 261075325 AVIFSMCXOSWFGP-RQXXJAGISA-N 439.560 2.945 0 1 IFAF C[C@H]1CC(=O)Nc2c(CCN3CCN(C4=N[S@](=O)c5ccccc54)CC3)cc(F)cc21 261121946 JRHZMBFEPWEZFP-PBNKOMEISA-N 440.544 2.915 0 1 IFAF CNS(=O)(=O)c1ccc(CCc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1 586947277 VKRURORVVUMEMH-UHFFFAOYSA-N 447.460 2.550 0 1 IFAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(Cl)nc(Cl)cc2[nH]1 587180705 XMFJMJFRZIYGLI-UHFFFAOYSA-N 438.012 2.968 0 1 IFAF Cn1nccc1C[C@H](CNC(=O)OC(C)(C)C)[C@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962906420 YDWUPOZFEAKWEU-MDASCCDHSA-N 432.496 2.583 0 1 IFAF COc1nn(CCN(C)C)c2ncnc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12 1772633240 LXLPWCXTLWTVLC-UHFFFAOYSA-N 445.332 2.504 0 1 IFAF Nc1ncnn2c(-c3cccc(S(N)(=O)=O)c3)cc(-c3ccnn3C3CCCCC3)c12 1857598821 PIRYFPOBOXBFIH-UHFFFAOYSA-N 437.529 2.995 0 1 IFAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NS(C)(=O)=O)[nH]c3ccc(Cl)cc23)c1 1857603840 QJMIJNOFQQEJTG-UHFFFAOYSA-N 440.930 2.960 0 1 IFAF COc1ccc(S(=O)(=O)Nc2cc(-c3ccc4nccc(=O)n4c3)cnc2OC)cc1 1857767251 HWMJJIJRAKNKJM-UHFFFAOYSA-N 438.465 2.575 0 1 IFAF COc1ccc(CN[C@@H]2C[C@H](O)[C@H](CO)[C@@H]2Cc2ccnc(COc3ccccc3)n2)cc1 2356388419 DTSGBIQJMCRZSB-LIONHTAISA-N 449.551 2.754 0 1 IFAF CN(Cc1ccccc1)C(=O)c1[nH]cnc1C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1 61949659 XJYZYQJRTZEFCX-UHFFFAOYSA-N 441.532 2.811 0 3 IFAF COC(=O)C[C@@H]1Nc2ccc(C(=O)N(C)Cc3cc4ccccc4n3C)cc2CN(C)C1=O 602890 SMHQHIYGXNMNCE-NRFANRHFSA-N 448.523 2.766 0 1 IFAF COc1cc2c(cc1OC)[C@@H](C)N(C(=O)CSc1nc(O)c(C(C)C)c(=O)[nH]1)CC2 2137353 LHSZFVYRERBVND-GFCCVEGCSA-N 433.530 2.854 0 1 IFAF biogenic N[C@H](CC1CCCCC1)C(=O)N1[C@H](C(=O)NC/C=C/c2c[nH]cn2)C[C@@H]2CCCC[C@@H]21 26668687 YTJOGLVXBHDUCG-XTZNSWNESA-N 427.593 2.997 0 1 IFAF COc1ccc(CNc2nc(Cl)c(C)n(CC(=O)Nc3cccc(CN)c3)c2=O)cc1 28391678 ANECGPPPUHXIPH-UHFFFAOYSA-N 441.919 2.923 0 1 IFAF COc1cc2c(cc1OC)[C@H](c1ccc(Br)cc1)N(S(N)(=O)=O)CC2 40880821 QIEGIEMPXQIDCB-KRWDZBQOSA-N 427.320 2.617 0 1 IFAF CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O[C@@](CCc2ccccc2)(C(=O)NC(C)(C)C)C1=O 49864900 QWUINVFAVBJHBF-QMHKHESXSA-N 432.517 2.634 0 1 IFAF CC[C@@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 82208012 MDOPBQWRNNUGFC-GOSISDBHSA-N 438.459 2.712 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO 95676174 WADXMENNSPGANR-HOQQESESSA-N 439.512 2.769 0 1 IFAF CC(C)(Oc1ccccc1Cl)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](S(N)(=O)=O)(C3)C2 101101543 IKXWOMITWYKYSN-WBOOIFLYSA-N 426.966 2.849 0 1 IFAF CCN1CC[C@@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@@H]4SC=CN34)c3cccnc32)C1 169362656 GDVOGCNBWCWEPL-XIKOKIGWSA-N 437.978 2.849 0 1 IFAF N[C@H]1C[C@H](CO)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 169706494 HKOKUJNLAMXOED-STQMWFEESA-N 445.495 2.882 0 1 IFAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)[C@H]4C[C@@H](O)CN4)CC3)cc12 226069962 AWSPBNDPIYXQST-IIBYNOLFSA-N 436.487 2.716 0 1 IFAF CCOC(=O)[C@@H](Oc1ccc(OC)cc1)[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963494197 YDWGXBPZAVCYGL-NOXFTYBFSA-N 429.469 2.534 0 1 IFAF CCN(CC(C)(C)O)C(=O)c1sc2c(c1C)c(=O)n(CC)c(=O)n2CCC(F)(F)F 1857559995 YSVMDIPCJYYNRW-UHFFFAOYSA-N 449.495 2.738 0 1 IFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCO)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 13827865 CNOQJWGKTBUUIW-JVPLYVEPSA-N 428.437 2.539 0 1 IFAF CNC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 36221617 MPTVYBQTBOJQJK-AGQYDFLVSA-N 431.485 2.573 0 1 IFAF COc1ccc(S(=O)(=O)N(C)[C@@H]2CCc3c(CC(=O)O)c4ccccc4n3C2)cc1 66104511 FABSXONIHXZYLC-OAHLLOKOSA-N 428.510 2.913 0 1 IFAF COc1cc(OC)c(S(=O)(=O)NCc2ccccc2Br)cc1NC(C)=O 73293832 HEIRPWORKWJGJB-UHFFFAOYSA-N 443.319 2.903 0 1 IFAF Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)Nc4ccc(-c5ccc(F)cc5)cc4[C@@H]32)c1 95878289 AZBUNAXNCUDRBG-NQSCKRDGSA-N 442.516 2.765 0 1 IFAF CC(C)(O)CNc1ncc(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)c(C2CCCC2)n1 101585056 GHKHMRLGFSCWHI-YZSJITHESA-N 428.577 2.986 0 1 IFAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104187715 KFWYCAKTNQVSLI-ISKFKSNPSA-N 436.556 2.541 0 1 IFAF CC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4nnc(NCCO)o4)cc3)c2n1 169708437 FIDBZCIPEGEJHI-QGZVFWFLSA-N 449.471 2.832 0 1 IFAF COc1cc(OC)cc(N(CCCN)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1 204159031 XAJGMXLLRBDBQT-UHFFFAOYSA-N 448.527 2.990 0 1 IFAF COc1cc2c3c(c1)O[C@H]([C@H](CNC(=O)OC(C)(C)C)Cc1ccnn1C)[C@@H](C2)C3=O 587431124 IGVLFYBKWWQJHF-XXHMAFKTSA-N 427.501 2.928 0 1 IFAF COC(=O)[C@@H](C(C)=O)[C@]1(C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962622266 CKHXQEYAAXSPKT-IXFSTUDKSA-N 447.484 2.729 0 1 IFAF C[C@H]1C[C@H]2CSC(=N)N[C@]2(c2nc(NC(=O)c3cc(Cl)n(C)n3)cs2)CO1 1772651930 DKLUJYYJLVYPHL-OMQMVUIESA-N 426.955 2.674 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Cc3ccccc3)c2O[C@@H]1CN(C)C 61947272 DUMMPNXJHGXDIJ-NJNPRVFISA-N 439.556 2.650 0 3 IFAF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O 5529859 NVDJORDAHOURAX-INWOFZLFSA-N 426.446 2.928 0 1 IFAF biogenic CCOC(=O)[C@H]1[C@@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2O[C@@]1(C)O)OCO3 5809262 YSGQHASRQDLYFR-NNMXDRDESA-N 432.425 2.550 0 1 IFAF O=C([C@H]1COc2cc(S(=O)(=O)NCCCc3ccccc3)ccc2O1)N1CCCCC1 9683540 ZWYYXIOIGFVJIY-JOCHJYFZSA-N 444.553 2.750 0 1 IFAF C[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)NCCc1ccccc1 28220498 POTPSEYTYFJVAU-WPSZSDGUSA-N 442.563 2.901 0 1 IFAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 82192045 VUBBKBZGGXRDDL-UNMCSNQZSA-N 440.544 2.600 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(C)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95714909 AUJCMPLCUJFKAI-YVHKJVDXSA-N 425.529 2.755 0 1 IFAF COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cccnc3n(CCC(C)C)c1=O)N2 101100229 WLGGQPLTGMHHHW-UHFFFAOYSA-N 442.497 2.718 0 1 IFAF NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(Br)cn3)ccc2F)COC1 113657360 RSNSLHNMHLVKAA-KRWDZBQOSA-N 425.233 2.788 0 1 IFAF COc1cc(CN2CCN(C)CC2)c2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2 169308033 QCJGJNIZMXHAHF-UHFFFAOYSA-O 434.516 2.541 0 1 IFAF O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1cc(F)cc(F)c1 169701516 YEGUKZXZMMRPDN-HXUWFJFHSA-N 428.439 2.756 0 1 IFAF COc1ccc2ncc(F)c(CCN3C[C@H](O)[C@H](CNCc4ccc(F)cc4)C3)c2n1 299807847 ZCRKXKQXVMKXII-IERDGZPVSA-N 428.483 2.542 0 1 IFAF COc1ccc2c(c1)[C@@]1(C(=O)N2)c2c(O)nc(O)nc2Nc2[nH]nc(-c3ccccc3)c21 299858889 FBJQPHAZHHBSKI-QFIPXVFZSA-N 428.408 2.630 0 1 IFAF Nc1ccc2c(c1)C(=O)c1ccc(N)cc1[C@]21N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963233776 QDVAQGIPTZPCTK-JYFHCDHNSA-N 436.471 2.834 0 1 IFAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2c(-c3ccccc3)nn3cc[nH]c(=O)c23)N1 963238705 WDBDBIGOTGTEGH-KNQAVFIVSA-N 437.459 2.926 0 1 IFAF CC(C)c1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)Nc4ccccc4)[C@H]32)cc1 2356866038 WNTLTYDTXUVOEF-QGLKVJOYSA-N 425.554 2.622 0 1 IFAF O=C(C[C@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCOc1cccnc1 12449023 GBFBXWIZYNCBMI-DEOSSOPVSA-N 444.535 2.634 0 3 IFAF Cc1ccc(C)c(Cn2[nH]nc3c(=O)nc(C4CCN(C(=O)c5ccco5)CC4)nc2-3)c1 103743706 JVVGFYBKAQFVGQ-UHFFFAOYSA-N 432.484 2.744 0 3 IFAF COc1ccc(-n2c(=O)c(-c3ccccc3)nc3cnc(N4CCN(C)CC4)nc32)cc1 4239164 BXSNTKMXGBMEDF-UHFFFAOYSA-N 428.496 2.603 0 1 IFAF O=C1C[C@H](c2ccc(O)cc2)c2c(cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)O1 14926812 NHAIWTJLRMSZKP-NTDBCUBYSA-N 436.416 2.987 0 1 IFAF biogenic C[C@@H](c1ccc(-c2cc(Br)c(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1 14947711 VLJLBZMJQKBJEZ-IWEFOYFVSA-N 436.325 2.816 0 1 IFAF NCC1CCN(Cc2ccc3[nH]c(-c4cc5cc(C(N)=O)ccc5[nH]c4=O)cc3c2)CC1 34804223 NLNRSUOKZKHOFA-UHFFFAOYSA-N 429.524 2.946 0 1 IFAF CCCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 40974136 XUEPOKTYBGGXOG-SFHVURJKSA-N 444.511 2.672 0 1 IFAF CCOC(=O)[C@@H](C)N1C(=O)[C@H](C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45299139 ZTSLFICRFROITB-NEPJUHHUSA-N 430.432 2.635 0 1 IFAF CC(C)c1n[nH]c(Cl)c1-c1ccnc(Nc2ccc(N3CCN(CCO)CC3)cn2)n1 64539289 DIXITDIZTSWFDW-UHFFFAOYSA-N 442.955 2.896 0 1 IFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=S)NC)CC(C)(C)O2 82171862 VBPPVKXWWZFPMB-WMZOPIPTSA-N 437.606 2.632 0 1 IFAF CCC(=O)N1c2c(cc(OC)c(OC)c2O)[C@]23CCN4CCC[C@]5(CC[C@@H]12)CC(=O)O[C@]453 85948047 BLFMOGYIDFAYQY-VBICKZDXSA-N 442.512 2.695 0 1 IFAF biogenic CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@@H](C)[C@H](CN(C)C(=O)NC(C)C)O2 95661954 RSDYUVKEKAWUAX-UZLBHIALSA-N 447.580 2.664 0 1 IFAF O[C@@](CN1CCN(Cc2ccc(Cl)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F 96902336 GDFXWNXJSIRPJH-QFIPXVFZSA-N 447.917 2.915 0 1 IFAF CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](S(N)(=O)=O)(C3)C2 101102557 ZZXWSNKEDMSRRS-VHCXDXQZSA-N 426.966 2.849 0 1 IFAF Cn1cccc1C(=O)NC(=O)COC(=O)CC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2 101662551 YCZHAUGHTAFKLI-NILVNCKXSA-N 437.334 2.949 0 1 IFAF O=c1c(C2=NS(=O)(=O)c3cc(O)ccc3N2)c(O)c2cc(F)ccc2n1CCC1CC1 102013230 HZLKEHOLGHXNPT-UHFFFAOYSA-N 443.456 2.913 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2ncc(C(F)(F)F)cn2)C3)n1 226054800 APHKMEWYYNAEKH-ZNMIVQPWSA-N 444.421 2.637 0 1 IFAF COc1cc(C[C@@]2(OC(C)=O)CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2CO)ccc1O 238749996 MVFOICRFGMQTEI-NLSFWIRASA-N 432.469 2.642 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)Cc2ccccc2OC)C1 299884210 SQMOSQDHNHGLCX-NJYVYQBISA-N 434.577 2.547 0 1 IFAF CC[C@@H](C)n1ncc(I)c1-c1nc2c(S(N)(=O)=O)cccc2[nH]1 587181031 LQMOKAZZCYMLAH-MRVPVSSYSA-N 445.286 2.649 0 1 IFAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587231342 NMMHARYMLBJMKC-QWHCGFSZSA-N 433.452 2.893 0 1 IFAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2c(-c3ccccc3)nn3cc[nH]c(=O)c23)N1 963238704 WDBDBIGOTGTEGH-DENIHFKCSA-N 437.459 2.926 0 1 IFAF COc1cccc2nc(C[C@@H]3CN(S(=O)(=O)c4ccccc4)CC[C@H]3CC(=O)O)[nH]c12 2356752435 OJPKLKMPRLWUGR-JKSUJKDBSA-N 443.525 2.916 0 1 IFAF COc1cc(Cn2cnc3c(Cl)nc(N)nc32)c(Br)c(OC)c1OC 14974555 PFLBIBKFAHQQGR-UHFFFAOYSA-N 428.674 2.899 0 1 IFAF CCc1ccc(CN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 40556640 CWBNDQGLXXRJPB-DEOSSOPVSA-N 441.526 2.824 0 1 IFAF NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@H]3CCN(Cc4ccccc4)C3)cc1-2 66079778 CMCAUNLIMUYFOJ-AWEZNQCLSA-N 436.541 2.747 0 1 IFAF COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@H](C)CN3)cc1 82212266 MLQJZHKSCYZOMF-CQSZACIVSA-N 438.459 2.583 0 1 IFAF COc1cc(C2=NO[C@@H](C(=O)Nc3ccccc3C(=O)NC(C)C)C2)cc(OC)c1OC 84653084 MUQAQDJOAVJUPO-HXUWFJFHSA-N 441.484 2.982 0 1 IFAF CNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F 95574429 XRGIIJXYVHEZPX-UHFFFAOYSA-N 429.374 2.901 0 1 IFAF CS(=O)(=O)NCc1cccc(-c2cc(=O)n(C[C@@H]3CCCNC3)c3ccccc23)c1 95589994 FOWVQFDPWDXNFG-GOSISDBHSA-N 425.554 2.717 0 1 IFAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1Cc1ccccc1 95879504 VBNFOHPWZQISKZ-YQIMAOPZSA-N 443.547 2.767 0 1 IFAF O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2 95900782 LQLAETCVZWZFIB-GOSIJUEPSA-N 428.529 2.822 0 1 IFAF COc1ccnc(-c2ccnc(Nc3ccc4c(c3)CN(CCN3CCN(C)C3=O)C4)n2)c1 144232627 IURYSZLXXWOSFW-UHFFFAOYSA-N 445.527 2.974 0 1 IFAF C[C@H]1CN(c2nc(-c3cnc(N)cc3C(F)(F)F)cc(N3CCOCC3)n2)C[C@@H](C)O1 221358322 IWWKDDYPJSDWGB-BETUJISGSA-N 438.454 2.590 0 1 IFAF C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3cnn(CCN(C)C)c3)ncc2Cl)c1 473107466 JBPHJFDIOAJJIB-UHFFFAOYSA-N 440.939 2.790 0 1 IFAF CC1CCC(NS(=O)(=O)Cc2nc3cc(I)cnc3[nH]2)CC1 586952036 AUEKWODRNASHRA-UHFFFAOYSA-N 434.303 2.561 0 1 IFAF COc1cc2c3c(c1)O[C@@H](c1cn(CC(=O)N4CCOCC4)c4ccccc14)[C@@H](C2)C3=O 587444861 RGKTWUUXJGXGEX-AVRWGWEMSA-N 432.476 2.997 0 1 IFAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1)CC2=O 587483968 GYCAJTIARLMXPQ-MCMMXHMISA-N 447.509 2.977 0 1 IFAF O=C1C(=O)N(CCN2CCN(NCc3ccccc3C(F)(F)F)CC2)c2ccccc21 1772621165 QKGCUHXFPFLLGT-UHFFFAOYSA-N 432.446 2.557 0 1 IFAF O=C(NC1CCOCC1)[C@@H]1CCN(c2cnccc2-n2cc(Cl)cn2)CC1(F)F 1857617575 IUUBUNDFNMPBOZ-HNNXBMFYSA-N 425.867 2.678 0 1 IFAF CC(C)CCC[C@@H](C)CCOc1cccc(=NCC(P(=O)(O)O)P(=O)(O)O)[nH]1 1857619389 XSPYFECBVOCSDS-CQSZACIVSA-N 438.398 2.828 0 1 IFAF CO[C@@H]1O[C@@H]2O[C@]3(CC[C@]2(O)[C@@H]1O)[C@H](C)C[C@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@@]13C 2356387068 GSXSRLNHVCOZGT-CCZQYJFBSA-N 426.550 2.761 0 1 IFAF COC(=O)[C@H](Cc1ccc(OC)c(OC)c1)NC(=O)C=Cc1ccc(OC)c(OC)c1 2356682292 QHYRAXBDGLZICD-KRWDZBQOSA-N 429.469 2.635 0 1 IFAF Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@@H]4CC=C(Cl)C[C@H]4C3=O)cc2)n1 4001685 FSFDUQGAIQKIDA-IAGOWNOFSA-N 446.916 2.916 0 3 IFAF CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N[C@@H]3CCCc4ccccc43)ccc21 6577775 PMODJMYAKREISB-QGZVFWFLSA-N 430.482 2.514 0 3 IFAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCO)c(OC)c1OC 4054924 NSMLZUVIOAVABU-SJLPKXTDSA-N 434.876 2.566 0 1 IFAF CO[C@@H](C)[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)OCc2ccccc2)C1 26506845 FFXNCMCGFGZVNQ-GXRLWRAUSA-N 445.556 2.882 0 1 IFAF O=C(Cc1ccc(F)c(C(F)(F)F)c1)Nc1cccc2c(=O)n([C@H]3CNC[C@H]3O)ccc12 43064336 XGXFLZNXZMMWLK-RBUKOAKNSA-N 449.404 2.846 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cccnc2SC)C1 82200613 PLOPBYHIYXNVQI-YSHGAJCASA-N 435.590 2.623 0 1 IFAF CCCN(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95726210 OJRDZACXYZFMIB-CKEIUWERSA-N 449.411 2.560 0 1 IFAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(Cc2ccc(F)cc2)C(=O)CO)c1 117297686 XBRUQNUMIDHBIR-UADZTWIMSA-N 439.531 2.656 0 1 IFAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3c(cnn3CC(=O)N(C)C)c2)ncn1 143928360 UJGLIPFGLUFBLZ-UHFFFAOYSA-N 435.532 2.793 0 1 IFAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4c(N)nccc4c3)CC1)C2 145538924 HKXDPIHMBBAVDY-UHFFFAOYSA-N 432.528 2.729 0 1 IFAF CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H]1CCC[C@H]2N1CC[C@@H](O)C1 299825852 CMXMFMTUSBCGOU-MYKSZAICSA-N 426.388 2.666 0 1 IFAF CC1=C(c2ccc3nc(CN(C)S(=O)(=O)c4ccc(Cl)cc4)[nH]c3c2)NNC(=O)C1 586928523 DUTYSQRBVDUJKF-UHFFFAOYSA-N 445.932 2.793 0 1 IFAF NS(=O)(=O)c1ccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c2c1 586961626 WOCDEAMVPRPMJG-DEOSSOPVSA-N 442.360 2.713 0 1 IFAF COc1cc(Br)c([C@@H](N)c2nc3c(S)nc(S)nc3[nH]2)cc1OC 586975245 KQNCRQPQDLGMAM-SECBINFHSA-N 428.337 2.758 0 1 IFAF CCn1ccc([C@@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587764865 RUCQASVICCBWNF-WLRWDXFRSA-N 438.297 2.715 0 1 IFAF COc1ccc(C[C@]2(C(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962705643 OCYREHLJVJLKSG-APWZRJJASA-N 427.350 2.975 0 1 IFAF CC(C)(C)c1ccn(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)COC4)cc2)n1 1857545456 RRDNOHDOJYVQRQ-UHFFFAOYSA-N 431.500 2.996 0 1 IFAF COC(=O)[C@H]1C[C@@]23CCCN2CC[C@]2(C(=O)OC)c4ccccc4N(C(=O)OC)[C@@]12CC3 2356418662 ROIFAUMINZFUQR-GMWXCSQMSA-N 442.512 2.634 0 1 IFAF COc1ccc(CN[C@@H]2C[C@H](O)[C@@H](CO)[C@@H]2Cc2ccnc(-c3ccccc3F)n2)cc1 2356735614 NDJLPVDDWVOGJZ-ZQRMPTRQSA-N 437.515 2.982 0 1 IFAF CC(C)=CCc1c(O)ccc2c3c([nH]c12)C(C)(C)[C@H]1C[C@@]24CCCN2C(=O)[C@@]1(NC4=O)[C@H]3O 2356789411 DGQAGNQOGRVQNZ-DHGXCEOKSA-N 449.551 2.957 0 1 IFAF O=C(O)C[C@H]1CCN(C(=O)Nc2ccc(F)cc2)C[C@@H]1CCN1CCC(C(=O)O)CC1 2356812258 BIYRERUFOZATLS-SJORKVTESA-N 435.496 2.957 0 1 IFAF CC(C)=CCc1c(O)ccc2c1NC(=O)[C@]21C[C@@]23NC(=O)[C@@]4(CCCN4C2=O)C[C@@H]3C1(C)C 2356861244 UGWPARBFCQBZRT-UEEUSRRGSA-N 449.551 2.770 0 1 IFAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3ccc(O)cc3)=NO2)cc1 13489921 QJMJIMCIHCYGLU-HXUWFJFHSA-N 437.477 2.838 0 1 IFAF CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCNCCCCCN 27648188 HZZMUVQZHXBSFB-JOCHJYFZSA-N 434.625 2.615 0 1 IFAF COCC(=O)NCCCNc1nc(NCc2ccccc2)c2cc(OC)c(OC)cc2n1 82118748 DIZXMKUPGZKPEG-UHFFFAOYSA-N 439.516 2.824 0 1 IFAF CC1CCN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc(F)cc2)CC1 82140848 HJWCCVVNSCDLCO-QGZVFWFLSA-N 425.508 2.857 0 1 IFAF CC(C)(NC(=O)OCc1ccccc1)c1nc(O)c(O)c(C(=O)NCc2ccccc2)n1 95561773 KSZPZESNCYQQGF-UHFFFAOYSA-N 436.468 2.979 0 1 IFAF Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@@H]34)cc2)cc1 95866682 ZIPXEGCNPLTJSK-ARNLJNQMSA-N 427.504 2.868 0 1 IFAF COc1cc2ncnc(N3CCN[C@H](c4cc(OC)c(OC)c(OC)c4)C3)c2cc1OC 96168412 MFURIWDPBUYKQD-KRWDZBQOSA-N 440.500 2.824 0 1 IFAF N#Cc1cc(-c2ccnc(Nc3ccc(N4CCNCC4)nc3)n2)cnc1N1CC[C@H](F)C1 221348769 NYDFWYRRJFFSMI-SFHVURJKSA-N 445.506 2.507 0 1 IFAF CN([C@@H]1CCCNC1)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 224712697 AYBRRIOKEYLGKW-QGZVFWFLSA-N 441.532 2.904 0 1 IFAF COc1c(C)c2c(c(O)c1C/C=C(\C)CCc1nc3c(O)nc(O)nc3[nH]1)C(=O)OC2 586915699 QLGWMNMYTIXVNR-RUDMXATFSA-N 426.429 2.579 0 1 IFAF N=c1[nH]c2nc([C@@H]3CCCN3S(=O)(=O)c3ccccc3C(F)(F)F)nc-2c(Cl)[nH]1 587107999 OGSATKHKFWXGCZ-VIFPVBQESA-N 446.842 2.915 0 1 IFAF C[C@@H]1C[C@@]23CC[C@@H]4C(C)(C)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@@H]2CC(=O)[C@H]1C3 2356382664 ITBIOEXYDKFWDZ-BSPXFFMSSA-N 436.589 2.668 0 1 IFAF COC(=O)C1=C[C@H](OC(C)=O)[C@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@H](O)O[C@@H](c3ccoc3)C[C@]12C 2356692519 ZOVBLVRDCOPISO-JHNPZMIQSA-N 434.485 2.504 0 1 IFAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@H]1C(=O)NCCN1CCOCC1 770449 OKQPRWQGBMMDGO-PZJWPPBQSA-N 429.542 2.687 0 1 IFAF COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccs1 13681364 DUZJHLXCAPABTB-RZQQEMMASA-N 440.521 2.837 0 1 IFAF Cc1n[nH]c2ccc(CNC(=O)Cn3c(C)cnc(NCCc4ccccc4)c3=O)cc12 13818865 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962910974 XYSMTMPIILWCHU-IQOKHDRSSA-N 429.488 2.832 0 1 IFAF CN(CCO)C(=O)CN1CC=C(c2[nH]c3nccc4c3c2CN(C)c2ccc(F)cc2-4)CC1 1772637671 UVFUDTVXNLZEOK-UHFFFAOYSA-N 449.530 2.859 0 1 IFAF O=C(CCCc1ccc(O)cc1)NCc1cn(C[C@@H]2Cc3c([nH]c4ccccc34)CN2)nn1 1857616615 OWOIMEPJMWIQLP-SFHVURJKSA-N 444.539 2.819 0 1 IFAF N=c1nc(N2CCC(N3Cc4ccncc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)[nH][nH]1 1911584754 OCSUHJZRJCUEHY-IBGZPJMESA-N 439.951 2.740 0 1 IFAF CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C(=O)N[C@H](C)c3ccccc3)C(C)C)ccc21 15890118 WSBKTZHSUAZLNL-OPAMFIHVSA-N 443.569 2.776 0 3 IFAF COC(=O)[C@@](NC(=O)c1ccccc1)(Nc1sc2c(c1C(N)=O)CCC2)C(F)(F)F 4177286 XQDOIQCKLKBXRZ-GOSISDBHSA-N 441.431 2.609 0 1 IFAF COc1ccccc1NC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCC(C(=O)O)CC2)C1 20462887 AIEDJLMOXXBIFY-ROUUACIJSA-N 447.532 2.827 0 1 IFAF biogenic Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@@H]23)cc1 95795347 LURUAEVVSCDZBN-JBRSBNLGSA-N 427.504 2.868 0 1 IFAF CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1 95899288 RYECPGKWYGDOHH-ZLLBNUPZSA-N 431.533 2.661 0 1 IFAF CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@H]4CCN[C@H]4C3)c12 95921171 ACMIJDVJWLMBCX-PXAZEXFGSA-N 434.479 2.981 0 1 IFAF in-vitro COc1cc(N(C)C)ccc1[C@H]1CN(c2nc(-c3ccncc3F)cc(=O)n2C)CCO1 113090170 FSGBTSMNRGSCGX-OAQYLSRUSA-N 439.491 2.634 0 1 IFAF N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2ccc3ccccc3c2)CC1 299830142 WTAWLHLLPRQFDC-UHFFFAOYSA-N 444.583 2.886 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@@H](Nc2ncc(C(F)(F)F)cn2)C3)n1 473170592 APHKMEWYYNAEKH-KKUMJFAQSA-N 444.421 2.637 0 1 IFAF COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCNCC2)c(=O)c2cc(Cl)ccc12 1772576481 AXKNBHWUHFNTIR-UHFFFAOYSA-N 438.915 2.565 0 1 IFAF COc1cc(N)c(C(=O)NCCN2C[C@@H]3CCc4c(OC)cccc4[C@@H]3C2)cc1OC 13863045 RLJXOVFXQJQZMU-HNAYVOBHSA-N 425.529 2.686 0 1 IFAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@@H]1N2S(=O)(=O)c1ccccc1 27085379 KRGHLHQHADXBHK-BTHPGYMESA-N 429.494 2.627 0 1 IFAF COc1ccc(-c2ccc(N3C(=O)C(SCCO)=C(SCCO)C3=O)cc2)cc1 49802930 ZPZHHKPGFQTNBD-UHFFFAOYSA-N 431.535 2.898 0 1 IFAF CCNc1nc(N2CCCN(C(=O)c3ccncc3)CC2)nc2cc(OC)c(OC)cc12 82118932 IYIAAZCVCGMVHF-UHFFFAOYSA-N 436.516 2.826 0 1 IFAF COc1cc(C[C@@H]2[C@H](Cc3cc(OC)c4c(c3)OCO4)CO[C@H]2O)cc(OC)c1OC 85833560 ADGULOHTKSMBCP-CKNGIIGNSA-N 432.469 2.816 0 1 IFAF biogenic Cc1ccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@@H]34)cc2)cc1 95866687 ZIPXEGCNPLTJSK-LSQMVHIFSA-N 427.504 2.868 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(Cc2cccc(F)c2)[C@@H](C(=O)NCCC)[C@@H]1CO 100141392 LJCGROOGSRIBGA-MHMNPDSJSA-N 439.531 2.711 0 1 IFAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41/C=C/C=C/C=C/CO 169325735 YLAGUKSDJBZKIZ-ZGJXRIQTSA-N 439.508 2.560 0 1 IFAF Cc1ncccc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O 220853498 MODOHQQWQXQEQB-NSHDSACASA-N 447.890 2.742 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCO[C@H](C)[C@H]2Cc2cccc(-n3nccn3)c2)c1 222118743 DZMITGRLYMROFK-WZONZLPQSA-N 443.511 2.629 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCO[C@@H](C)C4)c3F)C2)cc1 261126882 KIRICKMNIFWMOX-TWOQFEAHSA-N 443.523 2.696 0 1 IFAF CCn1nccc1C(=O)C[C@]1(C(=O)OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587755614 BBGQNCBABLHMJW-WYRIXSBYSA-N 438.297 2.980 0 1 IFAF C[C@]1(c2ccc(NS(C)(=O)=O)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962626539 BQDDNIZEUCQJNY-GOTSBHOMSA-N 439.537 2.968 0 1 IFAF Cn1nccc1C[C@@H](CNC(=O)OC(C)(C)C)[C@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962906424 YDWUPOZFEAKWEU-ZOCIIQOWSA-N 432.496 2.583 0 1 IFAF O=C1C[C@H](OCc2cn(C(=O)OCC3c4ccccc4-c4ccccc43)nn2)[C@H]2CO[C@@H]1O2 1911583562 OQMSZUICDOTRPI-YTFSRNRJSA-N 447.447 2.675 0 1 IFAF C[C@]1(O)CCN(C(=O)C2CCOCC2)[C@@H](c2cccs2)[C@H]1NC(=O)c1ccccc1 2356298061 PUBCOEIXDTVKHU-MZKRTTBSSA-N 428.554 2.998 0 1 IFAF Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2[C@@H](C)C(=O)N1CCC2(CC1)OCCO2 9645363 BQPAVBDFTAVMNL-KRWDZBQOSA-N 436.512 2.637 0 1 IFAF C[C@@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1C)c1ccccc1 95879450 UCIFKPGMFRAFQW-JLKNQRBZSA-N 443.547 2.986 0 1 IFAF O=C(C[C@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 116880591 SAWRNBNIFPXPCC-QHAWAJNXSA-N 442.604 2.773 0 1 IFAF O=C1N[C@H](Cc2ccccc2)C(=O)N1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F 149024046 GNBZNAMOZJIDSI-LJQANCHMSA-N 447.470 2.525 0 1 IFAF CN(CCC1CCN(C(=O)OCc2cc(Cl)cc(C#N)c2)CC1)C(=O)c1cn[nH]n1 209505894 RFJXFAIIQJVJLA-UHFFFAOYSA-N 430.896 2.841 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c2c(-c3ccccc3)noc2C)C1 299881986 OZEYTLZHQSBJGI-KFKAGJAMSA-N 429.517 2.547 0 1 IFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc4c(cc3[nH]2)OC(F)(F)O4)c1 587232508 YDHCSOQPAUTYNM-UHFFFAOYSA-N 446.410 2.832 0 1 IFAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(CC2CCN(Cc3ccc(F)cc3)CC2)c1OC 587946007 IAZDXHDCKIUVDB-IBGZPJMESA-N 448.491 2.985 0 1 IFAF Cc1c(NC(=O)c2cc(CN(C)C[C@@H](O)CO)cn3cnnc23)cccc1-c1ccccc1 1857544278 SSWKJNCEBUNBPU-HXUWFJFHSA-N 445.523 2.742 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)CC1CC1 61947821 MULGLWHDMXCJTJ-GCKMJXCFSA-N 429.561 2.597 0 3 IFAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N(C)C)c(OC)c1OC 770088 HMRUVHPRUVNLIJ-AZUAARDMSA-N 427.501 2.958 0 1 IFAF COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(CCc3ccccc3)c2=O)cc1 4238870 LIKFEOSVWIXPMP-UHFFFAOYSA-N 443.507 2.941 0 1 IFAF CCOC(=O)CNC(=O)O[C@@H]1C(=O)c2cc(OC)ccc2O[C@H]1c1cccc(OC)c1 8681971 QARGSWCMJGRLCW-LEWJYISDSA-N 429.425 2.678 0 1 IFAF CCOC(=O)c1cnc2c(c1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5 13487522 GZKCUSKJYBMNIU-QTYVQNMISA-N 448.519 2.663 0 1 IFAF O=c1nc(SCCCN2CCN(c3ncccn3)CC2)[nH]c2sc3c(c12)CCCC3 13761024 LJXSPULNMOJIGQ-UHFFFAOYSA-N 442.614 2.958 0 1 IFAF Cn1cc(-c2ccccc2)cc(NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)c1=O 29128754 ANGZYJHVTPDSFK-UHFFFAOYSA-N 444.495 2.959 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cncnc4)nc4ccccc34)CC2)cc1 36382076 RYZVVVCHFUPSPU-UHFFFAOYSA-N 446.536 2.906 0 1 IFAF COCCNC(=S)NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCC(Cc2ccccc2)CC1 43527161 LOEPJUWSXNHSMD-TZRRMPRUSA-N 444.689 2.762 0 1 IFAF biogenic CN1CCC(N2CCN([C@@H](c3ccc(F)cc3)c3nnnn3Cc3ccccc3)CC2)CC1 58581557 SKMWDKKKIZNIEI-DEOSSOPVSA-N 449.578 2.662 0 1 IFAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccccc2C)n1)C(=O)N1CCCCC1 82071132 TXRUIBNPRYZIDL-LJQANCHMSA-N 444.557 2.588 0 1 IFAF COc1ccc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(-c3ccco3)nn4C)C2)cc1OC 82195996 WMYBWJKINJRRSK-UHFFFAOYSA-N 434.452 2.737 0 1 IFAF COc1ccc(-c2ccc3ncc4c(c3n2)n([C@H]2CC[C@H](OCCO)CC2)c(=O)n4C)cn1 101663572 FSVNGKNQJXMWJY-CALCHBBNSA-N 449.511 2.846 0 1 IFAF CCNC(=O)Nc1nc2cc(-c3cnc([C@@H](O)CO)nc3)cc(-c3ccccn3)c2s1 144673996 QSXYKSGQLYNUAX-KRWDZBQOSA-N 436.497 2.982 0 1 IFAF COc1cc([C@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)ccc1O 169687634 SQILESUIDPJLIL-RTWAWAEBSA-N 436.464 2.660 0 1 IFAF COC(=O)CN1[C@H]2CC[C@H]1[C@H](C(=O)OC)[C@H](c1ccc(I)cc1)C2 253638031 LHGWXWFENXILDS-QBYUYEEZSA-N 443.281 2.574 0 1 IFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@H]3O)N(C(=O)c3ccco3)C2)c1 299874697 BUZJAPSMEYHBMP-XRXFAXGQSA-N 442.512 2.508 0 1 IFAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H]2ON=C(Br)[C@@H]2C1 473156152 SSFOIHMDVJUINV-OWCLPIDISA-N 438.322 2.893 0 1 IFAF CCOC(=O)C[C@@]1(c2cccc(S(=O)(=O)N(C)C)c2)CC(=O)c2cc(C)cc(N)c2O1 587408363 FUGQGFUAQLBBJO-JOCHJYFZSA-N 446.525 2.641 0 1 IFAF CN1[C@H](C(=O)O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O 587531126 JUKJBFDHIKXCCY-IRLDBZIGSA-N 427.478 2.513 0 1 IFAF O=C1N=NC(CNC(=O)c2nnn(-c3ccc(Br)cc3)c2C(F)(F)F)=N1 618013241 OQMMEGCGZPNOER-UHFFFAOYSA-N 430.144 2.763 0 1 IFAF CCOC(=O)c1c[nH]c2ccc([C@]3(C)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)cc2c1=O 963548341 FGTZOMDDPSEODJ-CYFREDJKSA-N 436.464 2.581 0 1 IFAF O=C(O)COc1ccc(NC(=O)c2nnc(C(=O)Nc3ccc(F)c(F)c3)s2)cc1 1857753916 HGRZDHTXYWGFAI-UHFFFAOYSA-N 434.380 2.784 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCOC(=O)Nc3ccc(F)cc3)CC2)cc1 8680061 DBOIRMRDVWDZMC-UHFFFAOYSA-N 449.504 2.606 0 3 IFAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)O 13833778 UNCOFUQMWOIDMS-PMACEKPBSA-N 440.496 2.709 0 1 IFAF CC(=O)Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1ccncc1)C(=O)N3CC2 13835625 LZXIKYNEHKHNCH-QHCPKHFHSA-N 439.475 2.536 0 1 IFAF CS(=O)(=O)Nc1cc([C@H](O)CN[C@@H](Cc2ccccc2)c2ccncc2)ccc1O 26830471 OSOPVAHQCXJRQE-SIKLNZKXSA-N 427.526 2.766 0 1 IFAF CCOC(=O)CC[C@@H](NC(=O)[C@H]1CCn2c(C(=O)c3ccccc3)ccc21)C(=O)OCC 40846839 PRWXTYKHPDJLQP-ZWKOTPCHSA-N 440.496 2.598 0 1 IFAF CS(=O)(=O)Cc1ccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)cc1 45192178 BJQCIPLCRBUKOO-UHFFFAOYSA-N 432.893 2.656 0 1 IFAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82197796 KJKSCJJOBCTAND-CBPXPLCBSA-N 440.540 2.932 0 1 IFAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1F 96941632 OKXBXPCSCCLAKO-BOSXTWCSSA-N 442.441 2.708 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CC(F)(F)C4)ncc3F)C2)cc1 261153288 PILFHMBCUWXMBZ-SUMWQHHRSA-N 435.450 2.926 0 1 IFAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3ccc(CCO)cc3[nH]2)c1 586950876 FGTLOKMLFMHGDE-UHFFFAOYSA-N 436.331 2.968 0 1 IFAF Cc1nn(C)cc1[C@@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587579963 GBUYQYFNOCSQPV-XUZZJYLKSA-N 435.480 2.623 0 1 IFAF O=C(Cn1c(O)nc2ccccc2c1=O)n1nc(-c2ccc(F)cc2)c2ccccc2c1=O 587662144 VGRFIANDBPAGLC-UHFFFAOYSA-N 442.406 2.959 0 1 IFAF C[C@@H](NC(=O)N1CCc2cnc(N[C@@H]3CC(=O)N(C)C3)nc2C1)c1ccc(Cl)c(F)c1 1772623908 FCNOUYJVUMYYFN-IUODEOHRSA-N 446.914 2.741 0 1 IFAF CCc1nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c2cc1F 1857591451 NGCQSBFEZABQSJ-UHFFFAOYSA-N 427.549 2.962 0 1 IFAF COC(=O)C1=C(OC)C(=O)O[C@@H]1c1c(Cl)c2cc(Br)ccc2oc1=O 1911585876 WQLUPFLTXIEUQL-GFCCVEGCSA-N 429.606 2.880 0 1 IFAF CCN(CC)C(=O)[C@H]1CCC[C@@H](NC(=O)c2nc3ccccc3s2)CN(C)C(=O)C1 2356302198 OGRCFGVQYVFKJP-JKSUJKDBSA-N 430.574 2.912 0 1 IFAF CC1(C)C=Cc2cc3c(cc2O1)N=C1C(C)(C)[C@@H]2C[C@@]45CCCN4C(=O)[C@@]2(C[C@@]13O)NC5=O 2356325390 ONXQVGKSPXHYRN-QWBXGMEYSA-N 447.535 2.824 0 1 IFAF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]23OC(=O)C=C[C@@H](O)C[C@@H](CO)C1 2356384412 IXONDWQZWWLZDF-KKYGZNIXSA-N 431.573 2.907 0 1 IFAF O=C(Nc1ccccc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 206064090 GVNZFALJDALADM-JENIJYKNSA-N 430.302 2.652 0 3 IFAF Cc1cnc(NC[C@H](C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]ncc2c1 13818799 MIJLSUGEGNHHNI-INIZCTEOSA-N 430.512 2.960 0 1 IFAF N=C(N)c1cccc(OCCC(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 26380500 XENSYFUMBBUYNK-UHFFFAOYSA-N 438.509 2.693 0 1 IFAF O=C1O/C(=C\Cn2ccc(=O)[nH]c2=O)C(OCc2ccccc2)=C1OCc1ccccc1 26642711 PFLGWEJHMUFOSR-ODLFYWEKSA-N 432.432 2.623 0 1 IFAF C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCCCC3)[C@H](O)CC[C@@H]2[C@]1(C)CO 43553766 JKWYHQOXFOMRRD-BXAZWGAJSA-N 436.593 2.856 0 1 IFAF biogenic Cc1ccc2c(N3CCN(CCc4cccc5c4OCc4nnnn4-5)CC3)cccc2n1 64504067 SBDOPCIVOPZGMV-UHFFFAOYSA-N 427.512 2.776 0 1 IFAF Cc1ccc(NC(=O)c2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O 84652820 WXNZQVYLCGNHQK-UHFFFAOYSA-N 444.495 2.686 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3C)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95716931 AXESJUSURLHACF-HYFFOGBASA-N 425.529 2.755 0 1 IFAF COc1ccccc1C(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Cc1cccnc1 95894750 XLJJZSBNOHLXNG-SGIRGMQISA-N 443.503 2.649 0 1 IFAF O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(N[C@H]4CC[C@H](O)CC4)nn23)cc1 101362560 XUUZIMJLQADXIH-SLFFLAALSA-N 434.544 2.594 0 1 IFAF Cc1ccc(C23C[C@@H]4C[C@H](CC(C(=O)OCC(=O)N[C@@H]5CCS(=O)(=O)C5)(C4)C2)C3)cc1 101563327 LLVPELUQPWSWSV-HJYHYSPRSA-N 445.581 2.680 0 1 IFAF NC1=N[C@](c2cccc(NC(=O)c3ccc(Br)cn3)c2)(C(F)F)COC1 113655723 ICJYNQVYBWGPSY-QGZVFWFLSA-N 425.233 2.944 0 1 IFAF O=C(Nc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cn1)N1Cc2ccccc2C1 166684442 ITPOQLRDCMWKNX-UHFFFAOYSA-N 428.496 2.987 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOCC4)c3F)C2)cc1 169709885 BWLKQGXNPHWXGA-OXJNMPFZSA-N 428.508 2.912 0 1 IFAF O=C(c1ncc(Cl)cc1-n1nccn1)N1[C@H]2CC[C@H]1[C@H](COc1ccc(F)cn1)C2 226086373 LJOHUDXUPZCHMD-RCBQFDQVSA-N 428.855 2.922 0 1 IFAF CC(C)(C)[C@H]1COC(=O)CCC=CC[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 254047526 ZYRGGPKLNWJXMQ-LEWJYISDSA-N 444.572 2.828 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC[C@H]2N2CCS(=O)(=O)CC2)N1 587847401 XEIBDNQNYCWLGW-NRXGSXMXSA-N 445.398 2.991 0 1 IFAF O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3cc(F)cc(F)c3[nH]2)n1 1857614756 SUSSRYWHSBXPST-UHFFFAOYSA-N 444.417 2.668 0 1 IFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3)[C@H](O)[C@@H]2[C@H]1C 2356319208 NBWFYASPXYCIKZ-GIRYHHCKSA-N 430.589 2.893 0 1 IFAF CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NC3CCCC3)cn2)CC1 13818472 RDOSTESETXSLKZ-UHFFFAOYSA-N 436.560 2.932 0 1 IFAF COc1ccccc1[C@H]1CN(CCNC(=O)[C@@H]2CSC(=O)N2)Cc2ccccc2O1 20212460 PZQQPOANWRWWRM-FXAWDEMLSA-N 427.526 2.572 0 1 IFAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@@H]4[C@H](C2)N(C)CC[C@]341 26001504 GUFHSJBKIHCMCT-UZXDBFEJSA-N 435.564 2.947 0 1 IFAF CCCn1c(=O)c2[nH]c(-c3cc(C)n(CC(=O)Nc4ccccc4)n3)nc2n(CCC)c1=O 29061475 AYVZYCMCVGEXBA-UHFFFAOYSA-N 449.515 2.517 0 1 IFAF CO[C@@H]1[C@H](OC(=O)N2CCC(C(=O)O)CC2)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C 45301699 BGHTVZDZACAUFT-QHZMACHJSA-N 437.533 2.996 0 1 IFAF O=S(=O)(Nc1nc2ccncn2n1)c1c(OCC(F)(F)F)cccc1C(F)(F)F 71789568 KKAHEWJZELPUJB-UHFFFAOYSA-N 441.313 2.885 0 1 IFAF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95731321 FYPIPCFJMPJNQJ-WWMYMODYSA-N 444.576 2.920 0 1 IFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2CCC 95879385 KRIXRWIMKUEOHZ-GFRNBQLOSA-N 427.520 2.554 0 1 IFAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@H]12 103256419 VJDIJYRYGNHOBH-OMQSBVIBSA-N 433.501 2.681 0 1 IFAF CCCc1ccc(-c2nc(-c3cc(C)c(OC[C@@H](O)CNC(=O)CO)c(C)c3)no2)s1 103257933 QFHYCYXRORRSRK-INIZCTEOSA-N 445.541 2.883 0 1 IFAF Cc1cccnc1-c1cc(N2CCC(NC(=O)CCS(C)(=O)=O)CC2)ncc1Cl 146827382 WCVYSSIVDZZHBZ-UHFFFAOYSA-N 436.965 2.625 0 1 IFAF COc1ccc(OC)c(-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)c1 147379537 RWYCUHJGKOFPKA-UHFFFAOYSA-N 432.527 2.937 0 1 IFAF Ic1cccc(CN[C@@H]2[C@@H]3[C@H]4C[C@@H]5[C@@H]3C3(OCCO3)[C@@H]3[C@H]5[C@@H]4[C@@H]23)c1 253806581 MUPHFIXXGVFOQG-WGQGPVNXSA-N 435.305 2.880 0 1 IFAF N[C@H]1C[C@H](C[C@H](NC(=O)N[C@H](CC2CCCCC2)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)C(=O)O)C1 473114395 NLBFGJCTTDZYBN-YGIASRBBSA-N 448.608 2.510 0 1 IFAF c1ccc(C(c2ccccc2)c2nnnn2CCCN2CCN(c3ncccn3)CC2)cc1 1857553444 YZVZRYKFKRFRCO-UHFFFAOYSA-N 440.555 2.856 0 1 IFAF C[C@H]1COC[C@H](C)N1c1nc(-c2c[nH]c(=N)cc2C(F)F)nc(N2[C@@H](C)COC[C@@H]2C)n1 1857654479 SYNQDGJEQJWLTR-XUXIUFHCSA-N 449.506 2.511 0 1 IFAF O=C(CCc1nc(-c2ccc(O)cc2)no1)Nc1cn(Cc2ccncc2)cc1C(=O)O 1911577071 DLUGYUHWDXOBHY-UHFFFAOYSA-N 433.424 2.957 0 1 IFAF CC(=O)OC[C@]1(CCO)CC[C@]2(O1)[C@H](C)CC[C@H]1[C@]2(C)CC[C@@H](OC(C)=O)[C@@]1(C)CO 2356725633 IARLCBWNSASOPX-FHVOAFLLSA-N 440.577 2.996 0 1 IFAF NC(=O)C1CCN([C]2C=C(c3noc([C@H]4CCCN4Cc4ccccc4)n3)C=CN2)CC1 2356875204 PZYGZBUKZDWMQG-HXUWFJFHSA-N 433.536 2.594 0 1 IFAF O=S(=O)(NC[C@H](c1cccnc1)N1CCN(c2ccccc2)CC1)c1cccs1 58136060 RQWZVLYMKHQCFD-HXUWFJFHSA-N 428.583 2.985 0 3 IFAF CCOC(=O)[C@@]12CCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCCc1ccccc1OC 201483356 BYOIWXUXDHTIHX-KBMIEXCESA-N 440.540 2.984 0 3 IFAF CCOC(=O)C(Cc1c(C=O)[nH]c2ccccc12)(NC(=O)c1ccccc1)C(=O)OCC 1619637 INPONGOTQJDKST-UHFFFAOYSA-N 436.464 2.818 0 1 IFAF C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O[N+](=O)[O-])CC[C@@]43C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1 9059049 RJAUVGPQRJIERL-AULARHRYSA-N 433.501 2.999 0 1 IFAF biogenic O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCOCC1)c1cc(Cl)ccc12 9829971 JJSMLVNQJXXWAP-UHFFFAOYSA-N 429.889 2.600 0 1 IFAF O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)c1ccccc1 39475426 JFHFHARVQYOQAJ-VXKWHMMOSA-N 432.476 2.545 0 1 IFAF CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@@H]3OC(=O)[C@@H]4c5ccoc5C[C@@H]([C@H]43)[C@@]12C 40392496 QAYOIGPJKWWLOT-WXRFRXGMSA-N 446.496 2.512 0 1 IFAF in-vitro CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCOCC3)cc12)C(=O)O 73222415 YODOKYMGJFAIPQ-FQEVSTJZSA-N 432.498 2.810 0 1 IFAF CCc1[nH]c2nc(Sc3cnc4ncc(O)nc4c3)nc(N3CC[C@@H](N)C3)c2c1Cl 95588604 QARZTJJXVNQVNZ-SECBINFHSA-N 442.936 2.906 0 1 IFAF in-vitro Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CC[C@H](CO)C3)n2)ccc1C1CCNCC1 115622803 NPOGFGBRPGUDIQ-KRWDZBQOSA-N 433.556 2.590 0 1 IFAF C[C@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@@]1(C)[C@@H](O)C[C@H]2C(C)(C)C(=O)[C@H](O)C[C@]2(C)[C@H]1C3 140259732 VCNAFGMPMGHLGZ-WJBURNOASA-N 444.524 2.550 0 1 IFAF COC(=O)C1=C(CN2CCOCC2)NC(c2ccccn2)=N[C@H]1c1ccc(F)cc1Cl 141098981 WZRJKZMQLKBABG-FQEVSTJZSA-N 444.894 2.725 0 1 IFAF O=C(c1nc2sc3ccccc3n2c1Cl)N1CCN([C@H]2CC[C@H](O)CC2)C(=O)C1 299852028 MFPQZHLGRZNMPU-JOCQHMNTSA-N 432.933 2.790 0 1 IFAF NC1=C(C(=O)O)C2=Nc3c(cccc3C(=O)O)OC2=C[C@@]12NCCc1cc(Cl)ccc12 963392409 ZKLLAQRYRUSNTB-QFIPXVFZSA-N 437.839 2.739 0 1 IFAF Nc1onc(-c2ccc(Br)cc2)c1C(=O)Nc1ccc(S(N)(=O)=O)cc1 1772631235 QLUSYRMWCOICRS-UHFFFAOYSA-N 437.275 2.586 0 1 IFAF C[C@H](C(=O)NCC(F)F)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772638718 YDWBJLMQANYNDA-XJKSGUPXSA-N 437.466 2.824 0 1 IFAF CCCC[C@H](O)CCC(=O)O[C@@H]1[C@H](C)O[C@]2(C)[C@H](OC(C)=O)[C@H](C)C(=O)O[C@@H]2[C@@H]1C 2356336238 IYTJBDCGCIESLE-BOTOZZJNSA-N 428.522 2.536 0 1 IFAF COC(=O)C1=C[C@H](OC(C)=O)[C@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@H](O)O[C@H](c3ccoc3)C[C@@]12C 2356692518 ZOVBLVRDCOPISO-AZFTVTLUSA-N 434.485 2.504 0 1 IFAF CCOC(=O)C1=NN[C@@]2(c3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@@H]12 8451613 VSOVJDMDOBUTKW-VGOFRKELSA-N 425.872 2.864 0 3 IFAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)cc1OC 4080795 UQEQQXYUZUCICM-HYVJGQCMSA-N 441.528 2.749 0 1 IFAF CC(C)C[C@@H](NC(=O)c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 13779863 YIJHNENQTDBNGG-LJQANCHMSA-N 444.576 2.855 0 1 IFAF Cn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc21 29055632 NUMOUMWZKQANSP-UHFFFAOYSA-N 444.417 2.764 0 1 IFAF CS(=O)(=O)n1c(CCN2C(=O)c3ccccc3C2=O)nc2cc(Cl)c(Cl)cc21 36473796 OBBGASGADJISLS-UHFFFAOYSA-N 438.292 2.990 0 1 IFAF CC(C)OC(=O)N1CCC(COc2ccc(N3CCN(C(=O)N(C)C)CC3)nc2)CC1 49055698 QUFNQJPLOOKXGX-UHFFFAOYSA-N 433.553 2.521 0 1 IFAF CCCS(=O)(=O)Nc1cc(F)cc(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F 72178914 PREGAMPTNSRJSM-UHFFFAOYSA-N 425.417 2.649 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)OCCCCN(C)C)cs2)c1 82085806 JRZHSCAHSMNZJP-UHFFFAOYSA-N 435.546 2.784 0 1 IFAF O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 95795283 CSXAVIOBTDLUSY-CQOQZXRMSA-N 431.467 2.699 0 1 IFAF CC(C)(C)CNC(=O)Cc1ccc(Nc2nc(NN3CCCCC3)ncc2C(N)=O)cc1 96938252 BKSUJJAVIJPEDS-UHFFFAOYSA-N 439.564 2.837 0 1 IFAF CO[C@@H]1OC2=CC[C@@H]3C(=O)NC(=O)[C@@H]3[C@@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 169300878 CWAWZNHFJPDBBH-SXRZYCHQSA-N 449.503 2.953 0 1 IFAF CC(C)N(C)C(=O)c1nn(C)cc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 169701671 VKBHXSXHVLWFGQ-UHFFFAOYSA-N 434.504 2.959 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)c2cccnc2SC)C1 299882310 PLOPBYHIYXNVQI-QXCFHYIPSA-N 435.590 2.623 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(Br)c3[nH]2)[C@H](C)O)cc1 586939542 VXRFBZSBWLBBRY-BONVTDFDSA-N 440.319 2.734 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc3c(cc2[nH]1)OCCO3 586947204 YSFDFKWWIZGQEH-CQSZACIVSA-N 429.498 2.767 0 1 IFAF COc1cc2nc(Cc3ccc(OC)c(S(=O)(=O)N4CCOCC4)c3)[nH]c2cc1C 586956492 BPTWCSKBINPFTD-UHFFFAOYSA-N 431.514 2.500 0 1 IFAF CS(=O)(=O)N1CCC(C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)CC1 587658457 REIOKZHZQGOOJW-UHFFFAOYSA-N 447.463 2.654 0 1 IFAF C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@H]4C[C@@H]3CO4)n2)C1 653664360 KFPXMNAVNHHASM-IZDJOXEWSA-N 436.438 2.638 0 1 IFAF CC(=CCCC(C)=CCOc1ccc(CCNC(=O)C=CS(C)(=O)=O)cc1O)CO 2356564101 HQPXIDJWLNJWEK-UHFFFAOYSA-N 437.558 2.653 0 1 IFAF O=C(NCCc1ccccc1)C1CCN(C2CCN(Cc3ccc(CO)o3)CC2)CC1 13593944 BHGAPAGMWUFIJJ-UHFFFAOYSA-N 425.573 2.807 0 3 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)Cc1cc(F)ccc1F 61905308 SJSWNVPWUFTEMW-IBGZPJMESA-N 442.871 2.657 0 3 IFAF CONC(=O)C[C@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21 13601436 RBXOGOXBJKSYMH-OAHLLOKOSA-N 435.249 2.922 0 1 IFAF CCCc1nc(CO)n2nc(O)nc2c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13737980 SCRQVKNUUSRLKG-UHFFFAOYSA-N 442.483 2.713 0 1 IFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)c4ccccc4)CC3)cc21 26148786 ANQQUAPMHWEJAU-UHFFFAOYSA-N 437.471 2.864 0 1 IFAF CCC[C@@H](O)Cn1ncc(C(=O)OCC)c1NC(=O)N1CCN(Cc2ccccc2)CC1 40878322 SENYTGIDEPDYTK-LJQANCHMSA-N 443.548 2.571 0 1 IFAF N[C@@H](CC(=O)N1CCN2C(=O)N(Cc3ccccc3)C[C@H]2C1)Cc1cc(F)c(F)cc1F 64448466 CHSIAXZHTOZJQO-QZTJIDSGSA-N 446.473 2.512 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O 95862342 VXFJIZOVTNBNAE-JLHGSKIFSA-N 446.592 2.923 0 1 IFAF O=C1NN=C(c2ccc3nc(-c4ccc(OCCN5CCOCC5)cc4)oc3c2)[C@@H]2C[C@@H]12 169159529 QVCTYOCVGJUVJQ-RTBURBONSA-N 432.480 2.676 0 1 IFAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1cccnc1OCCO 169695306 JVQJYPZKQIGGJL-PMACEKPBSA-N 449.463 2.606 0 1 IFAF CN1CCN(c2ccc(Nc3ncc4c5cc[nH]c(=O)c5n(C5CCCC5)c4n3)nn2)CC1 201256487 MRAYHBFBNNZIQJ-UHFFFAOYSA-N 445.531 2.673 0 1 IFAF CCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cn3)CC2)nc1 204922194 MMNJPFFPWCCWMU-GHTZIAJQSA-N 430.574 2.907 0 1 IFAF COC(=O)C1=CO[C@@H](C)[C@H]2CN3Cc4c([nH]c5cc(OC)c(OC)cc5c4=O)[C@@H]3C[C@H]12 211239264 DAOQOUBXJBGIBD-LFPKGMGHSA-N 426.469 2.514 0 1 IFAF O=C(NS(=O)(=O)N1CC[C@H](O)C1)c1cc(C2CC2)c(OCC2CCCCC2)cc1F 216241955 BQHFGXFQKPMBAO-INIZCTEOSA-N 440.537 2.703 0 1 IFAF CC[C@@H]1CCC[C@H](C)CC[C@H](O[C@H]2O[C@@H](C)[C@H](O)[C@@H](N)[C@@H]2O)[C@H](CC)CCCNC1=O 238743667 MJDWUOZLTDXLJL-JZYWRQMNSA-N 442.641 2.715 0 1 IFAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 587114877 YCVTXLTVNWIQPL-QGZVFWFLSA-N 426.420 2.629 0 1 IFAF CCOC(=O)c1cc(Br)c2[nH]c(-c3cc(S(N)(=O)=O)ccc3F)nc2c1 587142406 YXVBGGONCHFLLB-UHFFFAOYSA-N 442.266 2.956 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)c2c(O)cc(O)cc2O[C@]1(O)Cc1ccc(O)cc1 587413502 RIWXMAHSORTYAM-BJKOFHAPSA-N 435.432 2.878 0 1 IFAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccc(O)nn3)c(=O)c3ccccc23)c(O)c1 587665095 LUAOZOLKELYHJB-UHFFFAOYSA-N 431.452 2.799 0 1 IFAF O=CNc1ccccc1[C@]1(CCC(=O)O)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962957701 CKBPEAZWCKUQSM-QRWLVFNGSA-N 438.814 2.894 0 1 IFAF O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1cc(F)ccc1-n1ccnn1 1772652011 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CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@H]3CCC[C@H](C)C3)C[C@H]3C[C@H]32)c2cnccc12 210850310 AWKIQTFIVHKDOJ-BEUFEYIVSA-N 437.544 2.566 0 1 IFAF Cc1nc(-c2c[nH]cc2-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cs1 587021457 NUXSXSHGCHJZKA-UHFFFAOYSA-N 436.541 2.740 0 1 IFAF COc1cc2c3c(c1)O[C@](CNC(=O)CCC(=O)O)(c1ccc(F)cc1F)[C@@H](C2)C3=O 587428398 YUQGYAMRQPRGIT-OYHNWAKOSA-N 431.391 2.597 0 1 IFAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCN1CCOCC1 1772605547 NINGKFPSSNDFHP-UHFFFAOYSA-N 447.605 2.678 0 1 IFAF Cc1cc(N=c2[nH]n(C3CC3)c3ccc(S(=O)(=O)N4CCC(O)CC4)cc23)ncc1F 1911573093 WBOMRVSONZOKIT-UHFFFAOYSA-N 445.520 2.525 0 1 IFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@@H]1CN(C)C 61922564 VBUQNWSPMHSMRJ-CKJXQJPGSA-N 436.549 2.823 0 3 IFAF O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)C1CCCCC1)c1nccs1 198920836 SYKYCNBLSNEFTR-ROUUACIJSA-N 432.590 2.872 0 3 IFAF COc1cc2c(cc1OC)[C@@H]1[C@@H](CN3C(=O)CC[C@@H]3[C@@H]1O)c1cc(OC)c(OC)cc1-2 6041141 KIQPXAFGDZHFOT-GVAOLFSASA-N 425.481 2.934 0 1 IFAF Oc1ccc(CCNc2nc(NC/C=C/c3ccccc3)nc(N3CCNCC3)n2)cc1 12353889 MYWMXSJPLVTXFS-QPJJXVBHSA-N 431.544 2.767 0 1 IFAF O=C(O)Cc1nn(Cc2nc(-c3ccc(Br)cc3)no2)c(=O)c2ccccc12 13449032 WYXYJBTXLGQUFC-UHFFFAOYSA-N 441.241 2.884 0 1 IFAF O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)Cc2ccccc2C3=O)nn1 45350639 VNTNEWYQZVBSIS-JOCHJYFZSA-N 442.519 2.966 0 1 IFAF CC(=O)O[C@H](CN1CCN(c2ccccc2)CC1)CN1Cc2cc3ccccc3nc2C1=O 71296008 SNBWWBPCYGJTTN-HSZRJFAPSA-N 444.535 2.945 0 1 IFAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)C3CCCCC3)[C@@H](CO)O2)nn1 95905053 CLHWPOAUJXNTFQ-GREBRCKQSA-N 442.560 2.949 0 1 IFAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(=O)[nH]c2)c1 114346903 LNSIQBCMRAUWIA-CYBMUJFWSA-N 428.452 2.842 0 1 IFAF COc1cnc(-c2ccc(NC(=O)Nc3ccc(C(N)=O)cc3)cc2)nc1N1CCOCC1 118177046 LTHVVDALSVKTGZ-UHFFFAOYSA-N 448.483 2.732 0 1 IFAF C[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1)C(=O)NCCc1ccccc1 169301432 POTPSEYTYFJVAU-IQOKHDRSSA-N 442.563 2.901 0 1 IFAF Cn1c(=O)c(-c2ccccc2)cc2c(O)c(C(=O)NCCC(=O)O)nc(-c3cccnc3)c21 169711048 JBZHPYDGBVOQJL-UHFFFAOYSA-N 444.447 2.573 0 1 IFAF CN1CCC[C@H](Nc2nc(N3CCOCC3)nc(O)c2-c2nc3ccccc3s2)C1 1772636447 QKFLHQBUHPCLJW-AWEZNQCLSA-N 426.546 2.802 0 1 IFAF COCCOCN(c1ncccn1)c1nc(-c2cnccn2)c(C(=O)OC(C)C)s1 1772648407 QQFPLAKSNXVSJF-UHFFFAOYSA-N 430.490 2.714 0 1 IFAF CN(C)c1ccc(NC(=S)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCSCC2)cc1 2356300792 RQQRXAPJNLRPKP-OPYAIIAOSA-N 433.691 2.798 0 1 IFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@H]2[C@@H]1C 2356723699 RIDTUMWMYWONTE-RBKXZXEQSA-N 445.604 2.679 0 1 IFAF COc1cc(CN2CCC[C@H]2c2nc(C3=CN[C](N(C)C)C=C3)no2)cc(OC)c1OC 2356814431 PTQYDHOBLHXGTH-KRWDZBQOSA-N 440.524 2.984 0 1 IFAF COc1ccc(CCN2CC(=O)N3CCc4c([nH]c5ccc(OC)cc45)[C@]3(C)C2=O)cc1 2096757 PIFBWSVQTGRAHN-RUZDIDTESA-N 433.508 2.870 0 1 IFAF biogenic CCOC(=O)[C@H]1CCCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)C1 4038657 VTQDQJSYKJCEBI-INIZCTEOSA-N 439.512 2.555 0 1 IFAF N=C(N)c1ccc2oc(C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CC(=O)O)c3ccccc3)cc2c1 13776155 XYCWCOIUUFRLCR-ZWKOTPCHSA-N 448.479 2.654 0 1 IFAF C[S@](=O)c1nccc(-c2c(-c3ccc(F)cc3)ncn2CCCN2CCOCC2)n1 26833142 OAGKJAFFWNYRCK-SSEXGKCCSA-N 429.521 2.606 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 36367636 KVNRSRYYNYXEBI-LNKGRISISA-N 437.456 2.514 0 1 IFAF biogenic COC(=O)[C@@H](NC(=O)c1ccccc1)c1ccc(OC)c(I)c1 40584553 KZGNVWOLJFURSX-HNNXBMFYSA-N 425.222 2.944 0 1 IFAF C[C@H](N)C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NC2CCCCC2)c1 40918179 NKOMRRKYMQHPBI-ZDUSSCGKSA-N 437.466 2.917 0 1 IFAF CN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccnc4C(N)=O)n3)cc2)CC1 52565717 XIZHCULZNXZKNY-UHFFFAOYSA-N 438.923 2.863 0 1 IFAF C[C@H]1CNc2c(NC(=O)c3ccncc3)c(=O)n(Cc3ccc(Cl)c(Cl)c3)c(=O)n21 82212618 NKPSGUXKYBSIMH-NSHDSACASA-N 446.294 2.999 0 1 IFAF CCCN1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccn1 95881315 UZLZPMGQYFFYLO-CJTFWIGWSA-N 448.567 2.501 0 1 IFAF CCCC(=O)O[C@H](CN1CCN(c2ccccc2OC(C)C)CC1)CN1CCCC1=O 103209222 WSPJYCKRHABUCM-HXUWFJFHSA-N 431.577 2.930 0 1 IFAF C[C@@H]1CN(Cc2c[nH]nc2-c2cc(C(N)=O)co2)CCN1c1ccc(C(F)(F)F)cn1 115166750 ICAZEYNLLYXCTF-GFCCVEGCSA-N 434.422 2.893 0 1 IFAF CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS1(=O)=O 169335917 LMHDJRUKZXENER-IBGZPJMESA-N 438.912 2.906 0 1 IFAF CNc1n[nH]c2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc12 261185133 XEWTYBGMKSASES-UHFFFAOYSA-N 435.532 2.517 0 1 IFAF C[C@]12CCC[C@]3(C)C[C@H]4OC(=O)[C@@H](CN5CCN(C(=O)c6ccoc6)CC5)[C@H]4C[C@@]13O2 299878452 JCKBJPOAFVIBIC-UTDKKQEXSA-N 428.529 2.707 0 1 IFAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2nc(Br)c[nH]c-2n1 586945998 PJAYXQYWEPYDDL-UHFFFAOYSA-N 440.304 2.867 0 1 IFAF CC1=C(c2ccc3nc([C@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c3c2)NNC(=O)C1 587193762 GVACZLQZKXRYPA-INIZCTEOSA-N 428.537 2.836 0 1 IFAF COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2cc(I)cnc2[nH]1 587232582 ZTKDVRCQVYYUSV-VXGBXAGGSA-N 428.274 2.599 0 1 IFAF CCCc1c(O)ccc2c1O[C@]1(CCN(CC(=O)OC(C)(C)C)[C@H](C(=O)O)C1)CC2=O 587489083 RWBBZGHHFDKGJJ-HJPURHCSSA-N 433.501 2.939 0 1 IFAF CCCN1C(=O)N[C@@]2(O)[C@@]1(O)c1ccccc1[C@]21CC(=O)c2ccc3c(c2O1)CCCC3 587518428 HZRMHIALPZYBRO-DSITVLBTSA-N 434.492 2.709 0 1 IFAF O=C(N[C@@H](n1ncc2c(O)ncnc21)C(Cl)(Cl)Cl)OCCc1ccccn1 1857565743 IDMPAWGBFYHPQJ-ZDUSSCGKSA-N 431.667 2.765 0 1 IFAF C[C@H](O)[C@H](C)C(=O)O[C@H](C)CC=CC=C[C@@H]1CC[C@]2(C[C@@H]3OC[C@](C)(C(=O)O)[C@@H]3O2)O1 2356463633 HITJIMVQWUIHFQ-NUGTYZQKSA-N 438.517 2.591 0 1 IFAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)C/C=C/c1ccccc1 61903514 HPGGXEAHBALWTO-WKOQKXSESA-N 434.464 2.864 0 3 IFAF O=C(CN1C(=O)[C@H]2CCCCN2c2ccc(C(=O)N3CCCC3)cc21)NCc1ccccc1 8610718 OPYSPLQJKVUORQ-JOCHJYFZSA-N 446.551 2.945 0 1 IFAF NC(=O)[C@H](c1ccccc1)N1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 22446486 COARACZJPUUEKP-DEOSSOPVSA-N 443.555 2.525 0 1 IFAF COCCC[C@@H](CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O 26506466 ALMYMTBIMMGZFT-IBGZPJMESA-N 439.512 2.818 0 1 IFAF CCOC(=O)[C@@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)O)NC(=O)Oc1ccccc1 29343468 LYFGJNRPUHJKNH-MJGOQNOKSA-N 440.452 2.529 0 1 IFAF O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)Cc2ccccc2C3=O)nn1 45350642 VNTNEWYQZVBSIS-QFIPXVFZSA-N 442.519 2.966 0 1 IFAF CN(C)CCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82086158 IGQLGZJWDFYUNK-GOSISDBHSA-N 443.525 2.823 0 1 IFAF COc1c2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c13)O[C@H](C(C)(C)O)C2 85594490 GZZHJDUMKRFIPD-IBGZPJMESA-N 427.453 2.760 0 1 IFAF biogenic,in-vitro COC(=O)N1c2cc(OC)c(OC)cc2[C@]23CCN4CC=C[C@]45CC[C@]12[C@@H](C5)C(=O)O3 85995714 XHJSBLSGHVGXNI-RFUDCGQUSA-N 426.469 2.596 0 1 IFAF CC[C@@H]1C(=O)N(C)c2cnc(-c3cn[nH]c3-c3nccs3)nc2N1C1CCOCC1 96272677 NILXCNICWMPUMM-CQSZACIVSA-N 425.518 2.731 0 1 IFAF COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccs1 100406036 DUZJHLXCAPABTB-QINHECLXSA-N 440.521 2.837 0 1 IFAF COc1ccccc1[C@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104187712 KFWYCAKTNQVSLI-LADGPHEKSA-N 436.556 2.541 0 1 IFAF O=C(c1nn(CC2CCCCC2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112931456 ACAQSGUTZFZRSD-UHFFFAOYSA-N 429.542 2.890 0 1 IFAF COc1ncc(Nc2ncc([C@@H](O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F 113244125 ZWLQCJDCCOOFJD-GFCCVEGCSA-N 425.346 2.706 0 1 IFAF Cn1nc(C(=O)NCc2ccc(C(=O)O)cc2)cc1-c1ccc2[nH]c(C3=NCCO3)cc2c1 115830235 KMLUNXYSVVORJO-UHFFFAOYSA-N 443.463 2.973 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1OC1CCNCC1 145984537 ZZPSHDYFXGODPI-UHFFFAOYSA-N 434.472 2.787 0 1 IFAF Cc1nc(=O)cc(N2C[C@H]3CN(C(=O)c4nc(C)sc4-c4ccc(F)cc4)C[C@H]3C2)[nH]1 167099789 JMXRYIQGNBDASF-IYBDPMFKSA-N 439.516 2.858 0 1 IFAF COc1c(Cl)cccc1Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205029653 SXDBVGNWJVEJPI-AUWJEWJLSA-N 439.863 2.890 0 1 IFAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)C[C@H](C(C)C)O4 238771604 WEDTXCQVXPRMLF-WNHYQHMGSA-N 428.437 2.593 0 1 IFAF CCOC(=O)[C@@]1(c2csc(NC=O)n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587613390 ONDVNAAZCXUNIX-KKSFZXQISA-N 440.433 2.837 0 1 IFAF 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CCOCC[C@@H](C(=O)Oc1c(OC)cccc1OC)N(CCOCC)CCOCC 84462331 GQCPIGZAVOIKMD-SFHVURJKSA-N 427.538 2.779 0 1 IFAF CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@H]4O[C@@H](C[C@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31 195172913 UPNPHDYOBCYLCB-DOSPKREKSA-N 438.561 2.746 0 1 IFAF COc1cc2nc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c2cc1F 586939599 BDRIFKXJYLHHGY-SFHVURJKSA-N 446.504 2.661 0 1 IFAF C[C@H](C(=O)N1CC(F)C1)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772584787 OZVBLHCLTYKBBS-KBXCAEBGSA-N 431.487 2.623 0 1 IFAF COc1cc([C@@H]2CC(c3c(C)n(O)c4ccc(C)cc4[n+]3=O)=NN2)cc(OC)c1OC 1857653669 IJFRNDPTGWSNDV-HNNXBMFYSA-N 425.465 2.874 0 1 IFAF CC(=C[C@H](O)[C@@H]1O[C@H](CCC(Cl)=CCC=C2C=CC(=O)OC2)C[C@H]1O)CC(=O)O 2356481105 DGTAKKRBSOEYFY-IIMDRIAPSA-N 426.893 2.619 0 1 IFAF O=C1C[C@@H](C(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)CS1 4093317 LNKWBWHOWAEXJE-SLYNCCJLSA-N 445.585 2.859 0 1 IFAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153970 HQGAJSCSKXUYHG-NBHGPNQESA-N 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O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Br)cncc3[nH]2)cc1 586946823 QIDONCBKYSPJOC-GFCCVEGCSA-N 437.319 2.845 0 1 IFAF CC(C)CN1C(=S)N(Cc2ccc(-c3ccccn3)cc2)[C@@H]2[C@H]3OC(=O)[C@@H](C[C@H]3O)[C@H]21 2356520522 PCRSFXCYCLILHO-SSXICUSMSA-N 437.565 2.851 0 1 IFAF CC(C)[C@@]1(O)C[C@H](C)[C@@H]2[C@H]1C(=O)[C@H]1[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356791081 GJUBYLVVMLVGFI-SUGQSPHFSA-N 434.617 2.780 0 1 IFAF C[C@]12CC[C@H]3[C@](C)(C1=CC[C@H]2[C@H]1CCOC1)[C@H](O)[C@@H]1OC[C@]2(C)[C@@H](O)C[C@H](O)[C@@]3(C)[C@@H]12 2356807424 XTAGTVJUEBVTLP-AXEGLCFMSA-N 432.601 2.919 0 1 IFAF Cc1cc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3c[nH]cn3)C2)ccc1Br 13132224 MWSBNSSTYFLTGD-LBPRGKRZSA-N 427.324 2.520 0 3 IFAF COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](N2CCN(c3ccccc3)CC2)C1 55035929 HCVIOBIQJFESBL-NRFANRHFSA-N 429.586 2.979 0 3 IFAF O=C1Nc2ccc(-c3ccc4c(c3)OCO4)cc2C(=O)N2CCN(C(=O)c3ccco3)C[C@@H]12 4236025 CPZSSNXKBIYMAR-SFHVURJKSA-N 445.431 2.594 0 1 IFAF biogenic 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COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CCN(C(=O)c2cccnc2)CC1 95796584 WHBLJRJKMRQIRU-NRFANRHFSA-N 434.540 2.735 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCCCC3)c2O[C@H]1CN(C)C 95846629 ROULRCQEBOLPNZ-FIKGOQFSSA-N 431.577 2.987 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@@H]1CN(C)C 95855658 IPVHPKGMMKHKHQ-PNLZDCPESA-N 431.577 2.987 0 1 IFAF COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1 95907350 XJJMOYLBPQNSEP-DZFGPLHGSA-N 445.491 2.684 0 1 IFAF CN(C)CCNC(=O)[C@H]1[C@H](C(=O)NCc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168452257 XEOGSEAYOYQENB-FCGDIQPGSA-N 446.389 2.572 0 1 IFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4cc(OC(C)C)ccc4[nH]3)cc2)CC1 586956763 HASRHCDEBGSOAL-UHFFFAOYSA-N 442.541 2.870 0 1 IFAF CC1=C[C@]2(CC(=O)N1C[C@@H]1CCCO1)N[C@@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962699292 IHXPHEDQABOATO-WSXQUGQNSA-N 442.409 2.954 0 1 IFAF Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4C[C@@H]5CC[C@H](C4)N5)c(F)c3)sc2n1 1857536986 CRWLSBQAYOCCCO-GASCZTMLSA-N 440.548 2.634 0 1 IFAF COC(=O)c1cc(=O)c2cc(NC(=O)Nc3cc(OC)c(OC)c(OC)c3)ccc2[nH]1 1857639137 WWADLQMKEDCALH-UHFFFAOYSA-N 427.413 2.985 0 1 IFAF COc1cc([C@@H]2C(=O)NC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 1857762231 RKBKIOHJFORDEO-QGZVFWFLSA-N 432.429 2.536 0 1 IFAF CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@@H]1c1ccccc1F 1857763778 HKBJCWGADSJMIU-GOSISDBHSA-N 430.505 2.523 0 1 IFAF CC1=C[C@H](CNS(C)(=O)=O)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356301067 SZKXNWFXCSYGBQ-HBMCJLEFSA-N 448.633 2.524 0 1 IFAF O=C(COc1ccccc1)NC[C@@H]1O[C@@H](Cc2cc(-c3cccc(O)c3)on2)CC[C@H]1O 2356307562 CGHPXHNNOFSALZ-XPNTWCBSSA-N 438.480 2.693 0 1 IFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccco3)[C@H](O)[C@@H]2[C@H]1C 2356321571 BJGQPUPLKOIZNJ-OTAJUPSQSA-N 434.577 2.877 0 1 IFAF COc1cccc(C(=O)CSc2nc3ccccc3n2CC(=O)N2CCOCC2)c1 4083474 KZECSTGGOLYZLL-UHFFFAOYSA-N 425.510 2.879 0 3 IFAF COC(=O)c1c(C(=O)OC)c2ccccn2c1-c1cc(OC)c(Br)c(=O)o1 1639359 IKSGZDAENJMMAU-UHFFFAOYSA-N 436.214 2.904 0 1 IFAF O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1 4238951 GLKLDEFPTYDHNU-UHFFFAOYSA-N 434.450 2.590 0 1 IFAF COC(=O)[C@H]1[C@H](c2ccc(Br)cc2)Nc2nnc(C(F)(F)F)n2[C@@]1(C)O 15953184 NIVZTNPERHLOPR-BFVZDQMLSA-N 435.200 2.680 0 1 IFAF Nc1nc(-c2cccc(N3CCC(N4CCOCC4)CC3)c2)cc2nc(-c3ccco3)nn12 28118407 DZAJAXMVYWGGFN-UHFFFAOYSA-N 445.527 2.935 0 1 IFAF O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCCN(C(=O)C2CC2)CC1 40957067 HMBFKXWVDIGBEJ-UHFFFAOYSA-N 448.498 2.738 0 1 IFAF COc1cccc(C2=CN3C(=O)c4cc(OC)c(OC)cc4N[C@@H](S(=O)(=O)O)[C@@H]3C2)c1 49808656 DHRYHJGDYUKVSB-PXNSSMCTSA-N 446.481 2.607 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)OC[C@H]3CCCN3C)cs2)c1 82083862 HAHHNPHOUSRYDP-UKRRQHHQSA-N 433.530 2.583 0 1 IFAF CCOC(=O)N1CCN(c2nc(NC[C@H]3CCCO3)c3cc(OC)c(OC)cc3n2)CC1 82125267 PPGYYCSLPGLDRU-OAHLLOKOSA-N 445.520 2.516 0 1 IFAF C/C(=C/COc1ccc(CCNC(=O)c2ccccc2)cc1)[C@H](O)C[C@H](O)C(C)(C)O 238744123 GDCAKUNBXRNADM-XZXHEVHTSA-N 427.541 2.867 0 1 IFAF Ic1cccc(CN[C@H]2[C@H]3[C@@H]4[C@@H]5[C@@H]6C[C@@H]([C@H]53)[C@@H]2[C@@H]6C42OCCO2)c1 253806579 MUPHFIXXGVFOQG-SGHGLHDTSA-N 435.305 2.880 0 1 IFAF CCO[C@]12C[C@H](OC)[C@H]3C[C@H]([C@@H]1[C@H]3O)[C@@]13[C@@H](OC)CC[C@@]4(COC)CN(CC)[C@@H]1[C@@H]2C[C@H]43 255218845 HVTHYGUXWWSVGZ-LTPKDCRKSA-N 449.632 2.575 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(C(F)(F)F)c3[nH]2)[C@H](C)O)cc1 586938220 OWIYVMBIXRZAJB-ZUZCIYMTSA-N 429.420 2.991 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2cnn(C)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341926 KSLZTHZBKGRAHS-REWPJTCUSA-N 438.411 2.651 0 1 IFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1C1CCN(S(=O)(=O)C2CC2)CC1 587605089 AZXUEUVTTYZEGJ-SIKLNZKXSA-N 429.494 2.927 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2cn(C)nc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587753700 BNWKKIKXJBVXAM-GIGQVBGESA-N 438.297 2.540 0 1 IFAF CCOC(=O)[C@]1(c2csc(NC=O)n2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587852174 KQOVQRPEGQXYGU-HUTHGQBESA-N 442.310 2.954 0 1 IFAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2cc(C)n(Cc3ccccc3F)n2)c1OC 587945733 OQPOTRITKDLWFO-HNNXBMFYSA-N 431.420 2.615 0 1 IFAF CCC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3F)cnc2N)CC1 1772626550 MNLOLQHZWGLJBO-UHFFFAOYSA-N 436.495 2.615 0 1 IFAF C[C@@H]1C[C@H](O)C2=C(COC(=O)CCc3ccccc3)C(=O)OC2=C[C@@]2(C)CC[C@]1(O)O2 1857627393 IJCSBVKICXGVLH-DTFUAAJASA-N 428.481 2.558 0 1 IFAF CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@]23CC(=O)O[C@]24[C@@H]1CCCCN4[C@H]([C@@H]1C[C@@H](C)C(=O)O1)C3 2356438511 INTFPUGQTLUMQL-CWVMBGLHSA-N 431.529 2.660 0 1 IFAF CC(=O)O[C@H]1CC[C@@]23C(=O)O[C@]45CC[C@@H](C6=CC(=O)OC6)[C@]4(C)CC[C@H]2[C@H]5CC[C@@]3(O)C1 2356765122 RPIVIODUUUOQDD-VKEFEEOCSA-N 444.524 2.835 0 1 IFAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(C(C)=O)cc1 2356862385 UZZTZPAIENFXJM-PABCKOPISA-N 428.577 2.832 0 1 IFAF CCN(CC)C(=O)c1[nH]cnc1C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 13657058 UTZDYOMEBBWUFS-FQEVSTJZSA-N 448.523 2.976 0 3 IFAF CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)Nc3ccccc3C(=O)O)cc2C[C@H]1C 9677118 ZNWZALLNKDDOMF-CQSZACIVSA-N 444.509 2.875 0 1 IFAF Nc1c(F)c(NCCNc2ccccn2)c2c3c1c(=O)c(C(=O)O)cn3C1(CCC1)CO2 59223388 LICRTEFFCPRCPL-UHFFFAOYSA-N 439.447 2.612 0 1 IFAF COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(NC[C@H](C)O)c2cc1OC 82128838 ZQLLMAPLQPQRNC-XJKSGUPXSA-N 432.521 2.750 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(=O)C1CC1)[C@H](C)CO2 95679631 WBTZDXVQGRMGSH-MRUHUIDDSA-N 445.560 2.778 0 1 IFAF Cc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2C2=C[C@@H]3NC=CN[C@@H]3C=C2)n1 100096403 OQGQQFZJUWLMHH-CTNGQTDRSA-N 439.523 2.846 0 1 IFAF CC[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc(C)cc1 145918575 YCYPPJYDOFSEEI-FNTDYBJHSA-N 432.488 2.751 0 1 IFAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@@H]2Cc3[nH]ncc3[C@@H]1C[C@@H](c1nc[nH]n1)C2 169344756 GFLCDRXRUKOTNK-PKWAYOAASA-N 438.435 2.781 0 1 IFAF COc1cc(C(=O)N2CCOCC2)c(F)cc1Nc1ncc(C(F)(F)F)c(OC)n1 169705154 FMQBLCBJTGQVBY-UHFFFAOYSA-N 430.358 2.868 0 1 IFAF CCCOc1ccc(Nc2nc(=O)n(CCO)c(=O)n2Cc2ccc(Cl)cc2)cc1F 200511883 IAXQCPJUCZINLK-UHFFFAOYSA-N 448.882 2.771 0 1 IFAF COc1cc(OC)nc(OCCn2cc(NC(=O)c3ncoc3-c3ccccc3)cn2)n1 201533019 YGRMOVFUPRVBKB-UHFFFAOYSA-N 436.428 2.677 0 1 IFAF CC(=O)SCCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1cccc(C)c1 204931798 CTDAROLPRDFAMC-OALUTQOASA-N 433.574 2.927 0 1 IFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cncc(Cl)c4[nH]3)c2c1)N1CCOCC1 586957247 UAADJRUHQABXKZ-UHFFFAOYSA-N 445.888 2.553 0 1 IFAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 586973706 QVGMMFMJQPVVOC-QGZVFWFLSA-N 432.571 2.924 0 1 IFAF Cc1cc2c(cc1O)[C@@H](c1c(Br)cccc1N1CCOCC1)N[C@H](C(=O)O)C2 963527626 PUEUSKRYCAVEQL-JXFKEZNVSA-N 447.329 2.988 0 1 IFAF Nc1cc(C(=O)Nc2cnn([C@H]3CCNC3)c2)cn(Cc2ccc(Cl)c(Cl)c2)c1=O 1857612204 XAEYDXSVMBFJOW-HNNXBMFYSA-N 447.326 2.769 0 1 IFAF Cn1ccc2cc(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3c[nH]ccc3=N)cc(F)c21 1857635957 OZQUNDXYODXUSI-VXKWHMMOSA-N 443.482 2.951 0 1 IFAF O=C(O)CCCN1C(=O)[C@]2(CC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21 14976581 HIJZDZLPNFKWAV-QFIPXVFZSA-N 444.846 2.887 0 1 IFAF O=C(Nc1cccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1)Nc1nccs1 16052530 NJPVZSIGDRLLTD-UHFFFAOYSA-N 444.542 2.693 0 1 IFAF in-vivo CC(C)[C@H]1NC(=O)[C@H](NC(=O)OC(C)(C)C)CCCCCCCC[C@H](CO)NC1=O 27191572 ZQAADNMFLOCZLW-KZNAEPCWSA-N 427.586 2.632 0 1 IFAF O=C(O[C@@H]1CN2CCC1CC2)[C@](O)(C/C=C\I)c1ccccc1 27984430 MMUQVFDMUDOFSH-LCOISOFCSA-N 427.282 2.850 0 1 IFAF O=C(N[C@H](Cc1ccccc1)C(=O)CCCC(=O)N1CCC[C@@H]1C(=O)O)c1ccccc1 28109403 OCCYDXOFQKDGHX-NHCUHLMSSA-N 436.508 2.843 0 1 IFAF O=C(Nc1ccc2c(c1)OCCO2)c1cnc(C(=O)Nc2ccc3c(c2)OCCO3)cn1 28708354 YIDORQHBVVKCFG-UHFFFAOYSA-N 434.408 2.524 0 1 IFAF O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1 29056809 ADFNBTIKKFYADI-NRFANRHFSA-N 441.915 2.851 0 1 IFAF Cc1cccc2c1O[P@@](=O)(OC[C@H]1C=C[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C1)OC2 36287086 LHGAUFVMLCRJDH-FDDDVVJISA-N 429.373 2.861 0 1 IFAF COc1cc2c(cc1OC)[C@@H](c1ccc(Br)cc1)N(S(N)(=O)=O)CC2 40880824 QIEGIEMPXQIDCB-QGZVFWFLSA-N 427.320 2.617 0 1 IFAF COc1cc(C(C)C)c(Oc2cnc(NCCN)nc2N)cc1I 40950871 YBCWNNZFGUJLCX-UHFFFAOYSA-N 443.289 2.958 0 1 IFAF Cc1cc([C@@H](OC[C@H](O)CNCCN)c2ccncc2)c2cc(Br)ccc2n1 49048973 IICUDTKHXAPGKE-UTKZUKDTSA-N 445.361 2.716 0 1 IFAF COc1ccc(Oc2nc(NCc3ccc(OC)c(OC)c3)nc(N(C)CCO)n2)cc1 82065811 WLKFKPFRFVOGFK-UHFFFAOYSA-N 441.488 2.730 0 1 IFAF COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 95710240 NHSJQIOFULOXTH-JKSBSHDWSA-N 448.585 2.692 0 1 IFAF COc1ccc(Cl)cc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@H](O)[C@@H]1O 98186603 LJLMHEFJMXWPHX-YNZJMPHRSA-N 442.328 2.721 0 1 IFAF CC(C)(Oc1cccc(Cl)c1)C(=O)NC1[C@H]2CC3C[C@H]1CC(S(N)(=O)=O)(C3)C2 101102552 ZZXWSNKEDMSRRS-REZNSDQESA-N 426.966 2.849 0 1 IFAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2)CC1 104213857 OKSCBRDSRWBDBO-UKILVPOCSA-N 449.599 2.598 0 1 IFAF CO[C@H](C)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 169697073 ROGRQIGZHYODFP-AQNXPRMDSA-N 430.593 2.629 0 1 IFAF C[C@@H]1CN(Cc2ccc(F)cc2F)C[C@@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 205433870 WBWZMHGREJELAI-DYVFJYSZSA-N 429.471 2.825 0 1 IFAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(CC(=O)N4CC(O)C4)CC3)cc12 226074367 KSZCTTRGURPYFL-UHFFFAOYSA-N 438.503 2.760 0 1 IFAF CC(C)(O)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261165832 RWYJJIZNTJVITE-WGSAOQKQSA-N 431.577 2.763 0 1 IFAF CN1CCC[C@@H]1COC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 299882705 QEVCBIYJZVZIFA-DLBZAZTESA-N 441.484 2.560 0 1 IFAF NS(=O)(=O)c1ccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c2c1 587170169 LCAWIIPLLSQNNV-UHFFFAOYSA-N 446.485 2.817 0 1 IFAF Cc1c[nH]c(C)c1[C@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963707527 ZMVCVEQQSZUEPF-AOJNWGRGSA-N 447.535 2.927 0 1 IFAF Cc1ccc(-n2nccn2)cc1C[C@@H]1COCCN1C(=O)c1cccc(C)c1-n1nccn1 1772638961 OQHUOGSZVADTEQ-OAQYLSRUSA-N 443.511 2.549 0 1 IFAF CC(C)[C@]1(O)C[C@H](C)[C@@H]2[C@H]1C(=O)[C@H]1[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356791080 GJUBYLVVMLVGFI-RPDCGZFVSA-N 434.617 2.780 0 1 IFAF CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)Nc3cccc(C)n3)C(C)C)ccc21 4057331 KPXNGFNVPMHGRO-NRFANRHFSA-N 444.557 2.631 0 3 IFAF O=C(Nc1ccncc1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12 9692378 WXKSOIQHCLSDDT-QGZVFWFLSA-N 439.522 2.615 0 1 IFAF CN1CCN(CC(=O)N2CCCc3c2c(=O)oc2ccc(OCc4ccccc4)cc32)CC1 22796782 HOVOGDDRTLLOEL-UHFFFAOYSA-N 447.535 2.899 0 1 IFAF C[C@H](O)[C@@H]1C(=O)N=C2Nc3ccc(OCCCC(=O)N(C)C4CCCCC4)cc3CN21 26936513 HCBHJNHOGXHCLR-YCRPNKLZSA-N 428.533 2.510 0 1 IFAF CC(=O)NCSC[C@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)N1CCCCC1 82071110 BWDAJCREISHEMO-IBGZPJMESA-N 444.557 2.588 0 1 IFAF C[C@H]1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4CCC(Cn5ccnc5)CC4)nc3cc1C2 169703622 MRLCCWVCTWOEIB-MRDQGFSESA-N 443.551 2.721 0 1 IFAF O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@]12CCO[C@@H]1C[C@@H](NC1CCOCC1)C2 169705989 CAGPJJHQNXWRMO-QFUCXCTJSA-N 439.478 2.691 0 1 IFAF C[C@@]1(CN2NC3=CSc4ccccc4N3C2=O)N[C@H](C(=O)O)Cc2cccc(F)c21 962901855 SLVMFCHZVREKLD-QKKBWIMNSA-N 426.473 2.991 0 1 IFAF COC(=O)[C@@H]1C[C@H](O)CN1[C@@]1(c2ccccc2)C(=O)Nc2ccc(-c3c(C)noc3C)cc21 1772653401 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CN1CCN(c2ccc3nc(-c4c(N)c5cc(F)c(N(C)C)cc5[nH]c4=O)[nH]c3c2)CC1 40429734 FHBAYWUJAVGYJR-UHFFFAOYSA-N 435.507 2.611 0 1 IFAF Cc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2cccc(F)c2)n1 45347755 VMSRPNPKVKMUCO-UHFFFAOYSA-N 446.442 2.859 0 1 IFAF O[C@@]1(c2ccc(I)cc2)C[n+]2cccnc2N1Cc1ccccc1 72105117 ZRVUFYSKKHVQEK-LJQANCHMSA-N 430.269 2.839 0 1 IFAF COc1ccc(-c2c(C(=O)NCCC(=O)NO)noc2-c2cc(Cl)c(O)cc2O)cc1 140522677 LBLTYCRJXKVJNA-UHFFFAOYSA-N 447.831 2.707 0 1 IFAF NC(=O)c1nn(-c2ccc(S(=O)(=O)C(F)(F)F)cc2)c2c1CCc1ccc(N)cc1-2 149853318 KRPKUIUNKOUJSY-UHFFFAOYSA-N 436.415 2.613 0 1 IFAF CCn1ncc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)NCC(C)C 169701824 PHYCAPLKZMTWQB-UHFFFAOYSA-N 449.519 2.742 0 1 IFAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2[C@H](O)C2CC2)n1 207196780 KBFMDGZXCNZBCY-OAQYLSRUSA-N 430.516 2.608 0 1 IFAF Cn1ncc(NC(=O)c2csc(-c3cncc(F)c3)n2)c1[C@@H]1CC[C@@H](N)[C@@H](F)CO1 216887043 XAJFTKGCVXCWSZ-ZENOOKHLSA-N 434.472 2.847 0 1 IFAF CC(=O)O[C@@]1(C)C[C@H](OC(=O)C(C)C)[C@@H]2[C@@H](OC(=O)[C@@]2(C)OC(C)=O)[C@@H]2C(C)=CC[C@@H]21 238738820 YNZANXMCWKBMJS-OEQVYJHJSA-N 436.501 2.726 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc4nc(C)ccc4c3[nH]2)[C@H](C)O)cc1 586935524 LLPIXPCEULRUNG-DJJJIMSYSA-N 426.498 2.829 0 1 IFAF CNS(=O)(=O)c1ccc(CCc2nc3cc(Br)cc(C(=O)O)c3[nH]2)cc1 586946592 MPKUMEZXEZFTQV-UHFFFAOYSA-N 438.303 2.717 0 1 IFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(O)nc(=O)n(Cc3ccco3)c2N)N1 587760253 OJPQIQUTPMOVAL-XXFAHNHDSA-N 449.280 2.698 0 1 IFAF COCc1nnc(N2C[C@@H]3CN(c4ccc(F)cc4Cl)[C@H]3C2)n1-c1ccc(OC)nc1 1857546380 SXNDOUKMAHORJF-ACJLOTCBSA-N 444.898 2.935 0 1 IFAF COCc1nnc(N2C[C@@H]3CN(c4ccc(F)cc4Cl)[C@@H]3C2)n1-c1ccc(OC)nc1 1857546381 SXNDOUKMAHORJF-FZKQIMNGSA-N 444.898 2.935 0 1 IFAF CCOc1cc(CCNC(=O)c2sc3nc(C)ccc3c2N)ccc1N1CCNCC1 1857580603 SAZKWMZTWZTFMM-UHFFFAOYSA-N 439.585 2.968 0 1 IFAF COc1cc(C=CC(=O)O[C@@H]2C[C@H]3C[C@@H](OC(=O)C(C)C)C[C@H]2N3)cc(OC)c1OC 2356574870 QUYJOIZAOXSNIJ-BRSBDYLESA-N 433.501 2.730 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)CCC(F)(F)F)c2O[C@@H]1CN(C)C 61947664 XSIILHNFFYUWMM-JJRVBVJISA-N 445.482 2.749 0 3 IFAF CCCCCNC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@@]2(C)C1=O 6273378 XDSRDKQMPDPDID-FATZIPQQSA-N 426.517 2.907 0 1 IFAF biogenic CC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95714902 AUJCMPLCUJFKAI-HYFFOGBASA-N 425.529 2.755 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95826275 UULCDSMPFJBLQO-JKSBSHDWSA-N 446.592 2.509 0 1 IFAF CO[C@H]1O[C@H]2O[C@]3(CC[C@@]2(O)[C@@H]1O)[C@H](C)C[C@@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@@]13C 96932721 GSXSRLNHVCOZGT-XFUNCDTHSA-N 426.550 2.761 0 1 IFAF O=C1[C@@H]2[C@@H](C(=O)N1OCCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)[C@H]1C=C[C@H]2C1 101023865 HHOJHFKKQUQMQF-FVCZOJIISA-N 449.473 2.956 0 1 IFAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C(F)(F)F 116880685 SUGHICCAJLONJR-IYBDPMFKSA-N 426.483 2.766 0 1 IFAF CN(C(=O)c1ncccc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1)C1CC1 169701869 HKKVLJXECRJTGW-UHFFFAOYSA-N 430.472 2.769 0 1 IFAF O=C1N[C@H](c2ccccn2)CC[C@@H]1C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1 209075812 WNJODDCZYSVLGQ-GMAHTHKFSA-N 442.519 2.787 0 1 IFAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)cc1 586939685 RFHZEFWZNIQFEL-ZDUSSCGKSA-N 436.559 2.557 0 1 IFAF COc1ccc(C[C@H](C)c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1OC 587927530 VXLYSRPENFYVRW-HNNXBMFYSA-N 445.541 2.947 0 1 IFAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@H](N)CO)nc12 653717527 JZBRRQXXXSBXIS-KRWDZBQOSA-N 432.532 2.882 0 1 IFAF O=C1N(Cc2ccc(Br)cc2)c2ccc(Cl)cc2[C@]1(O)Cc1nn[nH]n1 653758719 UBPPRTRJMQZLRS-QGZVFWFLSA-N 434.681 2.593 0 1 IFAF COc1cc([C@@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)ccc1OCC(=O)O 962966695 MYKOCKJCHJXTGP-ZUOKHONESA-N 441.814 2.953 0 1 IFAF Cc1c(O)ccc2c1[C@]1(C=C(C(=O)O)OC=C1OCc1ccccc1F)N[C@H](C(=O)O)C2 963526298 OHEYWXXQTGFPTH-QMHKHESXSA-N 441.411 2.691 0 1 IFAF CC(=O)NCCN[C@H]1CCc2c(sc3ncn(Cc4cccc5cccnc45)c(=O)c23)C1 1772590481 LOHLJANPVBOZEH-SFHVURJKSA-N 447.564 2.638 0 1 IFAF COc1cc2c(cc1OC)C(=O)[C@H](Cc1cc[n+](CCc3ccccc3)cc1C(N)=O)C2 1857538051 HWZBTWWMRJDMIF-HXUWFJFHSA-O 431.512 2.931 0 1 IFAF CNC(=O)c1cnc(Nc2ccc(OC)cn2)cc1Nc1ccccc1S(C)(=O)=O 1857546190 ORZYKCQQEMYYRM-UHFFFAOYSA-N 427.486 2.736 0 1 IFAF CC1(C)C(=O)N(C2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)c2ccccc21 1857765420 MUFRTWYWMRJUEV-UHFFFAOYSA-N 428.510 2.893 0 1 IFAF CCOC(=O)Cn1nnc(-c2cc(CC)c(O)cc2O)c1-c1ccc(S(C)(=O)=O)cc1 1911582322 XKALMBFQOFZRTF-UHFFFAOYSA-N 445.497 2.552 0 1 IFAF O=C(N[C@@H]1CCN2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2C1)[C@@H](O)c1ccccc1 2356316384 FLDYHYCDHMWJOK-QIJUGHKUSA-N 429.476 2.989 0 1 IFAF CCn1cc(CNC(=O)C[C@@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)cn1 13636603 UQVOAJKWJYUJBP-XMMPIXPASA-N 445.567 2.542 0 3 IFAF COc1ccc(N(CC(=O)N[C@H]2CCCC[C@H]2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1 103716672 UEEHFZUGKZZWLP-QRWLVFNGSA-N 448.589 2.936 0 3 IFAF Cc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1 29125741 IBDJHIUJBNHQLW-QGZVFWFLSA-N 434.462 2.717 0 1 IFAF CO[C@H]1[C@@H](C(=O)c2cn3cc(C(=O)c4ccc(F)cc4)nc3s2)O[C@@H]2OC(C)(C)O[C@@H]21 66103896 JHZFWRFCMHBLJB-FCGDIQPGSA-N 446.456 2.840 0 1 IFAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@H]23)cc1 95661797 PWWGPPAFJNXYSE-OYRHQHFDSA-N 427.504 2.868 0 1 IFAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CC)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95686806 ZKXZAESSWRMLPB-QINHECLXSA-N 433.549 2.778 0 1 IFAF CC[C@@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)[C@@H](C)CN1C 114182018 OWWXYXHAGIOVBX-LSDHHAIUSA-N 425.537 2.642 0 1 IFAF Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(NS(C)(=O)=O)cc5[nH]4)c3N)ccc2[nH]1 149889413 OALGSXHIRDEVKH-UHFFFAOYSA-N 449.496 2.723 0 1 IFAF Nc1ncc(-c2cc(N3CC[C@H](N4CCOCC4)C3)nc(C3CC3)n2)cc1OC(F)F 653747921 BQNBJWVJIZMVDZ-HNNXBMFYSA-N 432.475 2.511 0 1 IFAF CCOC(=O)C1=C[C@H]([C@]2(C)NC3(CC3)Cc3ccc(Br)cc32)C(=O)N(C)C1=N 961611968 DVIPECVHFYHFIX-OXJNMPFZSA-N 446.345 2.898 0 1 IFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@@H]3CCCNC3)cc2F)cn1 1772575736 TUYXHABFDVFJIY-OAHLLOKOSA-N 427.505 2.562 0 1 IFAF Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)[C@@H](c3ccc(F)cc3)C2)nc1 1772629721 BMAPMYWUZWTTPM-HXUWFJFHSA-N 431.533 2.744 0 1 IFAF C[C@@]12C(=O)C[C@H]3[C@](C)(C1=CC[C@H]2c1ccoc1)[C@H](O)[C@@H]1OC[C@]2(C)[C@@H](O)C[C@H](O)[C@@]3(C)[C@@H]12 2356638652 MWPUYUVXTZFYJY-LDBWJHSISA-N 442.552 2.823 0 1 IFAF CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](NC(=O)Cc1ccccc1)C(C)C 13488652 VOHJEUUAZSQHKE-MDNUFGMLSA-N 446.588 2.749 0 1 IFAF CN[C@@H](C)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 27989525 BXXYTJKVSWNESQ-NWDGAFQWSA-N 446.429 2.935 0 1 IFAF COc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1 66079966 HETJBEPGHHRWCC-UHFFFAOYSA-N 428.443 2.511 0 1 IFAF CCCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(CCCOC)nn3CC(F)(F)F)C1 82196209 JSSIMAHNMRVLLV-UHFFFAOYSA-N 428.455 2.941 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 82199904 DEKGQMAFFCRJSP-QCBOQQSOSA-N 437.581 2.864 0 1 IFAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCC2)C(=O)CCO)c1 117297763 SIZPBSRLCADTLL-NUNAXRQHSA-N 427.589 2.897 0 1 IFAF COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)N[C@H]3c4ccccc4N[C@@H]3C2=O)CC1 169361296 VQVKAYGUPIBMRC-RTFZILSDSA-N 449.555 2.683 0 1 IFAF O=C(NC1(C(=O)O)CC1)c1cnn2ccc(N3CCC[C@H]3c3cc(F)ccc3F)nc12 169704182 HUMIANOGLZOVBP-INIZCTEOSA-N 427.411 2.696 0 1 IFAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnc4ccnn4c3)c2)c2cncnc21 169707945 QJFNEINWHRPRKN-UHFFFAOYSA-N 426.440 2.933 0 1 IFAF O=C(C[C@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261166887 SAWRNBNIFPXPCC-NJDAHSKKSA-N 442.604 2.773 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc4cn[nH]c4cc3[nH]2)C(C)C)cc1 586935320 DVGAAIVWRJIRAH-FQEVSTJZSA-N 440.529 2.751 0 1 IFAF COc1cc2nc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c2cc1C 586940090 HVGGUSZPTOPRRR-IBGZPJMESA-N 442.541 2.830 0 1 IFAF N[C@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(O)ncnc4[nH]2)cn3C2CC2)C1 587173424 VBOOFYRWVMVNJH-LBPRGKRZSA-N 449.490 2.832 0 1 IFAF CCOC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)CC[C@@]12c1c(cnn1C)CCN2C 963956571 YOPZWLNFSQWTID-YKSBVNFPSA-N 440.544 2.715 0 1 IFAF O=S1(=O)CCC(Nc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)CC1 1772656623 MHBUODPLSLVOII-UHFFFAOYSA-N 439.943 2.726 0 1 IFAF CCN(CC)C(=O)c1cc(Cl)cc(CS(=O)(=O)Nc2nnc(Cl)cc2O)c1 1857545389 KMHXCSAVNAJDCY-UHFFFAOYSA-N 433.317 2.913 0 1 IFAF O=C1NCc2c1cccc2S(=O)(=O)NCCNC/C=C/c1ccc(-c2cccnc2)cc1 1857585398 SCQAFRGMTOFXOV-DUXPYHPUSA-N 448.548 2.573 0 1 IFAF CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 15955634 QEEFTXLJLJSBLO-HSALFYBXSA-N 437.540 2.930 0 1 IFAF biogenic O=C1N[C@H]2CCN(S(=O)(=O)c3ccc4ccccc4c3)[C@@H]2C(=O)N1c1ccc(F)cc1 25423494 BYRDZHNMICZJSX-PMACEKPBSA-N 439.468 2.867 0 1 IFAF biogenic CCOC(=O)CC[C@@H](NC(=O)[C@@H]1CCn2c(C(=O)c3ccccc3)ccc21)C(=O)OCC 40846835 PRWXTYKHPDJLQP-QZTJIDSGSA-N 440.496 2.598 0 1 IFAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)c3ccco3)C2)c1 82220881 RQBISOZBRNCRGX-MOPGFXCFSA-N 432.542 2.957 0 1 IFAF CCC(=O)N1CC2(CN(Cc3nccs3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95662009 IRVBRWWQDQSPMS-SFHVURJKSA-N 440.569 2.683 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95711590 HBFMRNNRINOYOM-VTJXTGGHSA-N 429.492 2.586 0 1 IFAF O=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2CC1CC1 95879246 NIRJUEGNANGTPL-AZOUXBGGSA-N 437.584 2.848 0 1 IFAF COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@@H]2[C@H](CO)O1 95899990 AHFRCHZABWAFHS-UPSSIMKTSA-N 442.468 2.897 0 1 IFAF C[C@@H](N1CCn2cc(C(C)(C)C)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169339815 PYPYLSFTGNVKHP-IVZQSRNASA-N 430.503 2.842 0 1 IFAF C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@]1(C)[C@H](O)C[C@@H]2C(C)(C)C(=O)[C@H](O)C[C@]2(C)[C@H]1C3 2356415751 VCNAFGMPMGHLGZ-OJSRTNIRSA-N 444.524 2.550 0 1 IFAF COc1ccc(CN2CC[C@@H]3CC(=O)N([C@H](Cc4ccccc4)C(N)=O)CC[C@H]3C2)cc1 2356856124 RXIZXZCJOQKFOL-AOHZBQACSA-N 435.568 2.852 0 1 IFAF Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)C[C@@H]2CCCO2)c1 4092765 HARSNQPPMBIQIR-IBGZPJMESA-N 430.549 2.565 0 3 IFAF CC[C@H](C)Sc1ccc([C@H]2N[C@@](C)(C(=O)OC)[C@H]3C(=O)N(CC)C(=O)[C@@H]23)cc1OC 61959746 SQYJGFSBIJWRCT-FLZKMVKHSA-N 434.558 2.783 0 3 IFAF CCOC(=O)C1=CN(Cc2cccc(-c3ccc4c(c3)OCO4)c2)S(=O)(=O)N(C)[C@H]1C 254011986 KNRCEVXTSNLYDH-HNNXBMFYSA-N 444.509 2.910 0 3 IFAF C[C@H]1CNC(c2cccc(-c3nc(-c4cccc(C5=N[C@@H](C)CN5)c4)nc(N(C)C)n3)c2)=N1 1658581 LSOOPBQGBGIZBP-HOTGVXAUSA-N 440.555 2.748 0 1 IFAF COc1cc(OC)c(OC)cc1CN1CCC[C@@H](n2cc(C(=O)N3CCCCC3)nn2)C1 12079983 YWOVTWYLSBKMDX-GOSISDBHSA-N 443.548 2.767 0 1 IFAF CN(C[C@@H]1Cc2ccccc2O1)C(=O)CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1 14990617 UJTKAEWHGVBBDE-UQBPGWFLSA-N 436.508 2.849 0 1 IFAF O=C(O)COCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2cc3ccccc3s2)ccc1=O 25225133 WZCFXOXYMDDBIL-ZBFHGGJFSA-N 438.505 2.777 0 1 IFAF biogenic COc1cc(-c2nnc(S(=O)(=O)Cc3ccc(Cl)nc3)o2)cc(OC)c1OC 28649000 OGQQBRPZDJNXTL-UHFFFAOYSA-N 425.850 2.785 0 1 IFAF CC1CCC(NC(=O)c2cn(CCN3CCOCC3)c3nc(Cl)ccc3c2=O)CC1 35050274 PAFOFDRTWYLLEW-UHFFFAOYSA-N 432.952 2.691 0 1 IFAF C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc(F)c(F)c1 40897242 JMFQTTHZMGEEHM-INIZCTEOSA-N 428.483 2.512 0 1 IFAF COc1c(N2CC[C@@H](C3(N)CCC3)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 45358785 JPWSYLDCKLDHIC-DIOULYMOSA-N 433.455 2.838 0 1 IFAF O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCNCC1)c1csc(-c2ccccc2)n1 82069054 QMEQDAWJJXXXCQ-FQEVSTJZSA-N 434.565 2.973 0 1 IFAF Ic1cccc(CN[C@@H]2[C@H]3[C@H]4[C@@H]5[C@@H]6C[C@H]4[C@@H]2[C@H]6C2(OCCO2)[C@H]53)c1 101263645 MUPHFIXXGVFOQG-JCAJLPAISA-N 435.305 2.880 0 1 IFAF Cc1noc(-c2ccccc2C(=O)N2C[C@H]3CN(c4nc(C)c5c(n4)CCC5)C[C@@H]3C2)n1 116824466 KWUIJSNANKEMLK-IRXDYDNUSA-N 430.512 2.841 0 1 IFAF Cc1nc2ccc(C3CC3)nc2n2c(-c3cc([C@]4(O)CCOC[C@@H]4O)ccc3F)nnc12 145750112 HPHYBIXWJYOWIW-WMZHIEFXSA-N 435.459 2.633 0 1 IFAF CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(=O)[nH]ccc4c3)n2)cc1 203859008 IXOUDONDEXADKO-UHFFFAOYSA-N 435.509 2.875 0 1 IFAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 586937084 PBXPROKQKBZNIL-ZDUSSCGKSA-N 432.527 2.667 0 1 IFAF CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587828492 SWQJUYXYUBNMLL-XUCYTVQFSA-N 426.282 2.977 0 1 IFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CSc1nnc(O)nc1O 587863401 IKBIMIMYYCSAAJ-UHFFFAOYSA-N 427.364 2.606 0 1 IFAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@H]1C1(C)CCC1 961783241 HRPGSLBNEDJQRH-VABKMULXSA-N 449.551 2.610 0 1 IFAF O=C(CCc1nnc(-c2ccsc2)o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20255786 CROTXLYXDBOMHD-UHFFFAOYSA-N 426.498 2.804 0 3 IFAF CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)c1 4206630 QRPRDQXUCLQXJN-CTNGQTDRSA-N 432.904 2.956 0 1 IFAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H]3CCNC3)c2=O)c1 13553307 JSEWNRZOBBMHTH-INIZCTEOSA-N 427.451 2.855 0 1 IFAF CCOC(=O)N1CCN(c2nc(NC[C@@H]3CCCO3)c3cc(OC)c(OC)cc3n2)CC1 82125264 PPGYYCSLPGLDRU-HNNXBMFYSA-N 445.520 2.516 0 1 IFAF O=C(O)C1CCN(c2nc(-c3cc(F)c(Cl)cc3F)nc3c2CS(=O)(=O)C3)CC1 95576729 WERUCVSVXISYIJ-UHFFFAOYSA-N 443.859 2.805 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CC1)[C@@H](C)CO2 95679637 WBTZDXVQGRMGSH-CKJXQJPGSA-N 445.560 2.778 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O 95754744 WMFVMPIFUGJWHY-DGGJZMOXSA-N 443.588 2.526 0 1 IFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2Cc1ccccc1 95879792 YSHBUNAUPLCUGE-JFTIXFDTSA-N 448.494 2.991 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)c2cccnc2SC)C1 299873948 AOTVBKOCQYJHFV-ZAWLATJESA-N 437.606 2.727 0 1 IFAF Cn1ccnc1SCC(=O)Nc1cc(-c2nc3c(O)nc(O)nc3[nH]2)ccc1Cl 586963467 JPERWKDBEPEGPM-UHFFFAOYSA-N 431.865 2.549 0 1 IFAF CS(=O)(=O)c1ccc2nc([C@H](N)Cc3ccc(I)cc3)[nH]c2c1 587186285 UKILRDYZELAUEO-CYBMUJFWSA-N 441.294 2.814 0 1 IFAF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(S(=O)(=O)NCCC(=O)O)c1)CC2=O 587483979 GZBJULZBGRNTFD-QFIPXVFZSA-N 447.509 2.978 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CNS(C)(=O)=O)(c2ccccc2)N1 587839846 IWZYOWBIZULPQE-XIKOKIGWSA-N 427.339 2.915 0 1 IFAF CC(C)(C)OC(=O)N1[C@H]([C@@H](O)CC(=O)O)Cc2c([nH]c3ccccc23)[C@@H]1c1cnc[nH]1 963059226 BSLROASIWGBKPR-ZWOKBUDYSA-N 426.473 2.978 0 1 IFAF Cc1ccc(C(=O)N2CCN3[C@H](C2)CN(S(=O)(=O)c2ccccc2)CC3(C)C)cc1 2356302986 IKIWYXXSKRRPML-HXUWFJFHSA-N 427.570 2.605 0 1 IFAF CC(=O)O[C@@H]1C[C@H](C)[C@@]23CC(=O)O[C@@H](C2)[C@H](C)[C@@](C)(COC(=O)c2ccccc2)[C@]13O 2356695180 WMOBDZAAEXKNGQ-ZPTWBQETSA-N 430.497 2.894 0 1 IFAF CN(CC(=O)Nc1ccc(F)c(F)c1F)C(=O)[C@H]1CCCN1C(=O)c1cccs1 3411470 UYYZLOCAFPDIET-CYBMUJFWSA-N 425.432 2.867 0 3 IFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C(C)(C)C 13581840 OXDCBNXVEISFST-ORYQWCPZSA-N 438.572 2.908 0 1 IFAF COc1ccc([C@H]2Cc3cc(OC)ccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 13650817 KZFQZROXVIZCGV-FYYLOGMGSA-N 426.513 2.870 0 1 IFAF COC(=O)[C@H]1[C@@H]2CON=C2c2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 32091357 ADSGJCGMAXYOEA-KPOBHBOGSA-N 441.436 2.726 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CCCCC3)ccc2O[C@@H]1CN(C)C 95754756 YWHCCLJNAQXNHD-IUKKYPGJSA-N 445.604 2.916 0 1 IFAF O=C1N(c2ccc(OCC(F)(F)F)cc2)C[C@@H]2C[C@@](O)(COCC(F)(F)F)CN12 96168562 WASHSTOVADCPRC-WFASDCNBSA-N 428.329 2.952 0 1 IFAF COc1ccc(-n2c(SCC(=O)NCc3cccs3)nc3nncc-3c2O)cc1 100615546 LWHGUSXZFFZNHE-UHFFFAOYSA-N 427.511 2.951 0 1 IFAF CC(C)(CO)Nc1ncc(C(=O)NC2[C@H]3CC4C[C@H]2CC(O)(C4)C3)c(C2CCCC2)n1 101585108 MPDGGGHSMKQUPM-YZSJITHESA-N 428.577 2.986 0 1 IFAF CN1CCC(NCCc2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)cc2)CC1 115622388 JFQKNPUFPIUTSR-UHFFFAOYSA-N 432.572 2.796 0 1 IFAF c1cc(-c2nc3c(N4C[C@@H]5CC[C@H](C4)O5)nc(N4CCOCC4)nc3[nH]2)c2cc[nH]c2c1 143825299 KRYOJFZBIQYOHN-GASCZTMLSA-N 431.500 2.705 0 1 IFAF O=C(Nc1ccc(Br)cc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)N[C@@H]1CCNC1)C21CC1 168475907 DMRPJGWRXYUUJI-CWQOZTLDSA-N 430.346 2.694 0 1 IFAF CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)n2ccnc2n1 299868850 SMMHRUCOULRMAQ-UHFFFAOYSA-N 449.471 2.997 0 1 IFAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5cc(N)c(N)cc5[nH]4)nc3n2)cn1 587128745 PTXPCKQRQYWBOA-UHFFFAOYSA-N 438.446 2.771 0 1 IFAF CS(=O)(=O)c1ccc([C@]2(CO)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587608397 QJGAAUIMEHIVTB-UGKGYDQZSA-N 426.446 2.645 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2cc(C)on2)N[C@H](C)Cc2cc(Br)c(F)cc21 587789823 ATJONZWSGNJMFN-DYBLOJMWSA-N 425.254 2.795 0 1 IFAF O=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CC[C@H](O)C3)cc2)CC1 653724597 KFBDHRIXCHPWDX-FQEVSTJZSA-N 448.523 2.987 0 1 IFAF COc1ccccc1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1 6577543 CRRGYIAOFWLBPC-LJQANCHMSA-N 439.537 2.961 0 3 IFAF C[C@@]1(C(=O)NS(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)c1ccco1 61928121 MQSJGUFMVFICIY-KRWDZBQOSA-N 430.404 2.549 0 3 IFAF CC1=C[C@@H]2C[C@H]1[C@@H]1C(=O)N(c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C(=O)[C@@H]21 633444 CDSLEGLABBJAPL-OAOYMFHYSA-N 438.509 2.596 0 1 IFAF CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4F)c3c2F)CC1 27557756 QIRBSFULTGOKSX-UHFFFAOYSA-N 435.377 2.997 0 1 IFAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@H](C)[C@H]2[C@@H]1O 36355506 AUYNZDBCQGTOGS-OWGISKLASA-N 449.617 2.943 0 1 IFAF biogenic NC(=O)Nc1sc2c(c1C(N)=O)CCc1nn([C@@H]3CCN(Cc4ccccc4)C3)cc1-2 66079779 CMCAUNLIMUYFOJ-CQSZACIVSA-N 436.541 2.747 0 1 IFAF COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)C1CCCC1)C3 82196073 BCHALIRCKLFUPL-UHFFFAOYSA-N 440.466 2.941 0 1 IFAF C[C@@H](CC(=O)N[C@H](CC(=O)O)c1ccccc1)NC(=O)c1cc2cc(C(=N)N)ccc2o1 137747348 WUZSNWBBAUJIQE-SUMWQHHRSA-N 436.468 2.557 0 1 IFAF CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCOC5)c4n3)nn2)CC1 169706879 OSNQHYHOXWGCNN-MRXNPFEDSA-N 445.531 2.663 0 1 IFAF CC(C)[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cccs1 205026204 RCJHRLULOQIJGZ-JEMSNHSXSA-N 438.517 2.750 0 1 IFAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2c[nH]c(=N)[nH]c-2n1 587217269 BTSWJHBSGZEUJB-CQSZACIVSA-N 426.477 2.806 0 1 IFAF CCN(CC)c1ccc(-c2nn(C(=O)CN3CCN(C)CC3)c(=O)c3ccccc23)c(O)c1 587667648 OJQYBGTUIWYMCQ-UHFFFAOYSA-N 449.555 2.503 0 1 IFAF C[C@H]1Cc2ccc(F)c(Br)c2C2(CCN(CCN3CCOCC3)CC2)N1 587773146 JKHDDTZQGDQKJZ-HNNXBMFYSA-N 426.374 2.746 0 1 IFAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(CCS(=O)(=O)c3ccc(F)cc32)N1 962627342 FWYZGIONXSSCQP-FZKQIMNGSA-N 445.390 2.744 0 1 IFAF COc1ccc(OCCCN(C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 1857553604 SJZVGBXZOVOXJV-QFIPXVFZSA-N 432.471 2.854 0 1 IFAF CCC(=O)Nc1ccc(OC)c(N=c2[nH]c(=Nc3ccccc3C(N)=O)c3cc[nH]c3[nH]2)c1 1857595378 XNDRKIQOLYQDFG-UHFFFAOYSA-N 445.483 2.745 0 1 IFAF Cc1[nH]nc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1Nc1ncnc2[nH]ccc12 1857629141 DCEIITGGDDZLFP-UHFFFAOYSA-N 445.531 2.733 0 1 IFAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)OCCN(C)C)[C@H](C)[C@@H]3[C@H](O)C(=O)[C@@H]12 2356705216 ARSSWIWXJFPAGJ-QZKUGGHTSA-N 449.588 2.609 0 1 IFAF OC[C@@H]1CN(Cc2ccc(F)cc2)C[C@H](n2cnc3c(NC4CCCC4)ncnc32)O1 61902454 CQSLUZCPISDDTE-RBUKOAKNSA-N 426.496 2.712 0 3 IFAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1 61906368 LPDXOTGQXWEODN-HXUWFJFHSA-N 432.929 2.868 0 3 IFAF CC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C 13527945 FLNLXVGYUHQBAT-ACRUOGEOSA-N 445.560 2.658 0 1 IFAF CC(=O)c1ccc2c(c1)[C@H](N1CCN(C(=O)c3ccc(F)cc3)CC1=O)[C@H](O)C(C)(C)O2 26278651 BYDWVWULKOTZQU-VXKWHMMOSA-N 440.471 2.586 0 1 IFAF Nc1ccc([C@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@@H]2N)cc1 27409658 DHEIORAGGLVSDE-QAPCUYQASA-N 440.450 2.826 0 1 IFAF CCc1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)NCc2ccccc2N)cs1 82074281 SVTRAARKSFZDSV-LJQANCHMSA-N 438.553 2.919 0 1 IFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccc(N)cc4F)CC3)cc21 96921847 ANKXUIGLFIDOTJ-UHFFFAOYSA-N 428.439 2.907 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1C[C@H]2CN(c3nccc(-c4ccco4)n3)C[C@@H]2C1 116823806 ROMWKCBGVCVNCZ-IRXDYDNUSA-N 427.468 2.526 0 1 IFAF COc1ccc(C(=O)NCc2noc(-c3c4ccccc4nn3CCn3ccnc3)n2)cc1 117047911 CFKFZFCQYAZLJK-UHFFFAOYSA-N 443.467 2.922 0 1 IFAF O=C(O)c1ccccc1S(=O)(=O)NCCCN1C(=O)c2cccc3cccc(c23)C1=O 148549760 WEQDEKJXSVVFHB-UHFFFAOYSA-N 438.461 2.503 0 1 IFAF COC[C@H](CO)Nc1nccc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC)nc12 207612210 LUODMVWKNCJPGY-KRWDZBQOSA-N 435.488 2.597 0 1 IFAF C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@H](OC=O)C[C@]12O 1857582099 AISBGAJDNGFBRL-VGVWTYNGSA-N 446.540 2.937 0 1 IFAF COc1ccc2c(c1)-c1onc(C(=O)N[C@@H](Cn3ccnc3)C(=O)OCC(C)C)c1CC2 1857642370 FKTSTRMDUHZIGA-IBGZPJMESA-N 438.484 2.643 0 1 IFAF COc1ccccc1[C@@H]1c2c(nc3c(c2N)CCCC3)-n2c(=O)c3ccccc3c(=O)n21 1857758058 TWHPNYFELJDTTN-JOCHJYFZSA-N 426.476 2.968 0 1 IFAF CN(CCc1ccccn1)CC[C@@H]1CN(C(=O)COc2ccccc2)CC[C@H]1CC(=O)O 2356321259 BKBPINYHFAXIGL-LEWJYISDSA-N 439.556 2.964 0 1 IFAF O=C(NCc1cccnc1)c1cc([C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)on1 61898255 HMFHXSXCMBCRDK-OAHLLOKOSA-N 432.527 2.629 0 3 IFAF COc1ccc([C@H]2OC(=O)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)cc1OC 201462542 GYQXUWFVGWZKAK-OPAMFIHVSA-N 428.460 2.796 0 3 IFAF CCOC(=O)[C@@H]1[C@@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2O[C@@]1(C)O)OCO3 5809260 YSGQHASRQDLYFR-CNNODRBYSA-N 432.425 2.550 0 1 IFAF C[C@H](NC(=O)Cc1cccc(O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C 28107237 QDWCKGBYIGMOES-JXFKEZNVSA-N 426.513 2.509 0 1 IFAF Cc1cccc2c1O[P@](=O)(OC[C@H]1C[C@H](F)[C@@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 29391561 IYKVVAGXWCLMQP-PWRPRXFASA-N 436.336 2.788 0 1 IFAF CCOC(=O)[C@@H](CC)N1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45286052 SPIQHPCAUPKLPA-OAHLLOKOSA-N 430.432 2.637 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95716940 AXESJUSURLHACF-GSHUGGBRSA-N 425.529 2.755 0 1 IFAF CN(C)C(=O)c1cc2ccc(Nc3nccc(-c4cc(OCCO)ccn4)n3)cc2n1C 144296797 IZAXIGYMHLJPDB-UHFFFAOYSA-N 432.484 2.847 0 1 IFAF CC(C)C1=C2[C@@H]3CC=C(CO)[C@@H]4O[C@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@]2(C)CC1 257407075 DMPGFSQMXITJPT-RPCGWRCASA-N 434.573 2.709 0 1 IFAF endogenous,in-man Cc1cc(F)c2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc2c1 586961421 RDSGHPPDVYBKRD-UHFFFAOYSA-N 442.472 2.952 0 1 IFAF O=S(=O)(c1ccc2nc(Cc3csc(-c4ccco4)n3)[nH]c2c1)N1CCOCC1 587017487 MRKFHJWWEVASBW-UHFFFAOYSA-N 430.511 2.891 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2ccn(C)n2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342077 LOZOEZRXPTUTNG-REWPJTCUSA-N 438.411 2.651 0 1 IFAF CN1C(=O)[C@]2(N[C@@H]1N)c1cc(OCC(F)(F)F)ccc1OC21CCc2ccccc2CC1 1772599226 KONWYQVVQYXFMT-NZQKXSOJSA-N 447.457 2.837 0 1 IFAF CC(C)Nc1cc(-n2ncc3cc(Cl)c(N)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772630276 LQZZTJHPZMCLIZ-OAHLLOKOSA-N 449.918 2.710 0 1 IFAF CS[C@]12Cc3ccccc3N1C(=O)[C@]1(SC)CC3=CC=C[C@@H](OC(C)=O)[C@@H]3N1C2=O 2356699017 ZHUVKAWBEQDOLB-RPHTVSPISA-N 442.562 2.737 0 1 IFAF O=C(NCc1ccccc1)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(F)cc1F 198622735 KEHGZYVZYHYVKQ-NHCUHLMSSA-N 441.478 2.877 0 3 IFAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381359 ZBJCIYCCAYCMOB-RJGXRXQPSA-N 448.519 2.799 0 1 IFAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@H]2C1)c1cnccn1 25199262 BYQDCPBPSIZZSB-KBXCAEBGSA-N 433.493 2.560 0 1 IFAF biogenic O=C(NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4ccno4)n[nH]c2-3)C(=O)O1)C(F)F 28949349 JORMFBVKVNSUGG-ZDUSSCGKSA-N 443.410 2.927 0 1 IFAF C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)NC(=O)c1ccc(F)cc1 72138546 WLYWMYCNIUXPFM-HNNXBMFYSA-N 446.473 2.651 0 1 IFAF CCNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95605133 YJLZEKXXFSNZLA-RGCFKVTRSA-N 431.360 2.629 0 1 IFAF O=C(Cc1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2S(=O)(=O)c1ccccc1 95894739 JVDZBXYYJOYVHG-JBRSBNLGSA-N 448.544 2.794 0 1 IFAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NCCc3ccncc3)c2c1=O 115625939 TUYIXAMABGZACU-UHFFFAOYSA-N 442.523 2.882 0 1 IFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccccc3F)cc21 205479320 HMBHEQGPDBVRRL-YLJYHZDGSA-N 440.563 2.744 0 1 IFAF COC[C@@H](CO)Nc1nccc2cnc(Nc3ccc(-c4cnn(C)c4)cc3OC)nc12 207612256 LUODMVWKNCJPGY-QGZVFWFLSA-N 435.488 2.597 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)C[C@H]4CCOC4)n3)C2)cc1 261123721 JXWOKDWHNSUPIS-LRXVAGHRSA-N 439.560 2.804 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)Cc2ccccc2OC)C1 299884209 SQMOSQDHNHGLCX-NJDAHSKKSA-N 434.577 2.547 0 1 IFAF C[C@@]1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(c3ccccc3Cl)CC2)C1=O 473090597 WQHCVORGICVHGF-QHCPKHFHSA-N 425.916 2.705 0 1 IFAF COc1ccc(C(=O)N[C@H]2C[C@@H](n3cnc4c(NCc5cccnc5)ncnc43)C2)cc1 1772639562 MBFRFQRIJOTWHU-HDICACEKSA-N 429.484 2.976 0 1 IFAF O=C1S/C(=C\c2ccoc2)C(=O)N1C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 1857618392 YFDTYEANICDBGD-YVDYPEBHSA-N 432.408 2.774 0 1 IFAF COc1ccc(CN[C@@H]2C[C@H](O)[C@H](CO)[C@H]2Cc2ccnc(-c3ccccc3F)n2)cc1 2356735612 NDJLPVDDWVOGJZ-KOVSNXQUSA-N 437.515 2.982 0 1 IFAF CCCCN1C(=O)[C@@H](CC(=O)NCc2cccs2)CC(C(=O)N2CCOCC2)=C1C 61921988 DUEYXPVFSICNEU-QGZVFWFLSA-N 433.574 2.536 0 3 IFAF O=C1NCCN1CCN1CCN([C@@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1 22463657 NPJJUFNUABZHLO-GOSISDBHSA-N 431.993 2.990 0 1 IFAF CC(C)(C)c1cc(C(=O)Nc2nc(CNS(C)(=O)=O)cs2)n(Cc2ccccc2)n1 73195737 YTXLFKLUNQRLBN-UHFFFAOYSA-N 447.586 2.987 0 1 IFAF CC(=O)N1CCN(c2nc(N[C@H](C)c3ccc(C)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1 84633400 QVAQKJNZIKLRTI-QGZVFWFLSA-N 436.560 2.991 0 1 IFAF COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 95710238 NHSJQIOFULOXTH-HYFFOGBASA-N 448.585 2.692 0 1 IFAF Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4F)ccc2N[C@H]3CO)c1 95878544 AKMISJBCVNRJRC-BUKVSMQUSA-N 442.516 2.765 0 1 IFAF COc1ncc(-c2ccc3nc(N)nn3c2)cc1NS(=O)(=O)c1ccc(Cl)cc1 96921857 HDBBMQFYARREDI-UHFFFAOYSA-N 430.877 2.836 0 1 IFAF CC1(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc5c4OCO5)CC3)CC2)COC1 147714016 RGOWASQQDQKEKM-KDURUIRLSA-N 429.561 2.639 0 1 IFAF O=S(=O)(Nc1ncns1)N1CCc2c(cccc2-c2cccc3c2CCNC3)C1 204927736 ZQSQBTAGTXPVLF-UHFFFAOYSA-N 427.555 2.566 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC[C@H](N)COC1 205658276 IJXIPDKSUBPBHB-QWRGUYRKSA-N 448.499 2.878 0 1 IFAF O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(N[C@H]4CC[C@H](O)CC4)nn23)cc1 261187222 XUUZIMJLQADXIH-UFYCRDLUSA-N 434.544 2.594 0 1 IFAF N[C@H](Cc1ccc(I)cc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587184821 FXBLCNDZRCHMJV-LLVKDONJSA-N 434.237 2.741 0 1 IFAF O=C(O)COCc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 587562907 JCBIJLUSJLAPMO-UHFFFAOYSA-N 429.376 2.984 0 1 IFAF CCn1ccc([C@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587764863 RUCQASVICCBWNF-JEOXALJRSA-N 438.297 2.715 0 1 IFAF Cc1cc(C)cc([C@]2(c3ccnc(C)c3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c1 963218916 KGTFXCVEHPTYRU-AOJNWGRGSA-N 441.535 2.780 0 1 IFAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N[C@@H](N)N(CCN(C)C)C1=O 1772610173 XFJCSIZOHWUBHG-RWXLYZPQSA-N 440.632 2.592 0 1 IFAF COc1c(N2CC[C@@H](CN)C2)c(F)cc2c1N(CCc1ccccc1)C[C@H](C(=O)O)C2=O 1857637048 VVLNSFYTLGPBDT-WMZOPIPTSA-N 441.503 2.566 0 1 IFAF COc1cc2c(cc1OC)CN(CCCn1cnc3cc(OC)c(OC)cc3c1=O)CC2 1857749266 DVGDOMJKDNYFON-UHFFFAOYSA-N 439.512 2.879 0 1 IFAF COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCCC[C@@H]1CCO 2305807 UEMFFJCRKSGFLC-CYBMUJFWSA-N 438.322 2.892 0 3 IFAF Cc1ccc(NC(=O)C[S@](=O)CC(=O)Nc2ccc(N3CCOCC3)cc2)cc1Cl 8582611 OSMRQQWFFUNYPB-PMERELPUSA-N 449.960 2.811 0 3 IFAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CCOCC2)c(OC)c1 773062 JXRSNEQYKJGONJ-GMAHTHKFSA-N 439.512 2.720 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)CC(C)C 784995 CSFQSBMEQZCVHV-KLMNNHRMSA-N 432.561 2.671 0 1 IFAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2S(=O)(=O)c1ccccc1 13738788 KRGHLHQHADXBHK-OJAHFUOMSA-N 429.494 2.627 0 1 IFAF O=C(CCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCN(c2cccc(Cl)c2)CC1 20103257 FQOJIHDEKCCMLE-GQSCTRQFSA-N 427.932 2.576 0 1 IFAF O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(Cc2ccccc2)CC1 26647957 AZQVUHNTWGVLBF-UHFFFAOYSA-N 445.523 2.908 0 1 IFAF CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)[C@@H]1C 29556927 MDIDPZRMPYYFLG-AQNJYJFJSA-N 448.497 2.565 0 1 IFAF COc1cccc2c1[C@@H]1CCN(CCCN3C(=O)c4ccccc4S3(=O)=O)C[C@@H]1C2 36187737 KAOMAOPHBDZGKV-ZWKOTPCHSA-N 426.538 2.892 0 1 IFAF COC(=O)c1ccc2c(c1)C(NCCCN)=C1C(=N[C@H]3C=CC(Br)=C[C@@H]13)N2C 103186520 GCJYVCVMFKJPAO-ZBFHGGJFSA-N 443.345 2.818 0 1 IFAF COC1CCC2(CC1)Cc1ccc(-c3ccn(C4CC4)c(=O)c3)cc1[C@@]21N=C(N)N(C)C1=O 141119126 LWLKPWXHMCISOA-GMLZKYASSA-N 446.551 2.964 0 1 IFAF COc1cc([C@@H]2[C@@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)ccc1O 169687631 SQILESUIDPJLIL-LEWJYISDSA-N 436.464 2.660 0 1 IFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(N(C)c3ccccc3)cc21 205480116 WUAFRJMXMQMEOF-UYAOXDASSA-N 437.588 2.782 0 1 IFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3cccc(F)c3)cc21 221250662 RUDSKOYOIRZIFA-DYESRHJHSA-N 440.563 2.744 0 1 IFAF C[C@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 299834420 LKCXIWCSRUFKCI-QGZVFWFLSA-N 449.530 2.854 0 1 IFAF CC[C@H](C)n1ncc(I)c1-c1nc2c(S(N)(=O)=O)cccc2[nH]1 587181032 LQMOKAZZCYMLAH-QMMMGPOBSA-N 445.286 2.649 0 1 IFAF CC(C)(C)C(=O)Nc1ccc(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cn1 587244247 BROBPKLITHTFGZ-UHFFFAOYSA-N 443.529 2.630 0 1 IFAF COC(=O)[C@@]1(CC(=O)c2cnn(C)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587765773 UDTOPTLHKVSWEK-OVWNDWIMSA-N 438.297 2.806 0 1 IFAF CCc1ccccc1-n1c(C)cn2c3c(=O)n([C@H](C)C(=O)OC(C)C)c(=O)n(C)c3nc12 621431709 YJKHGMNTFKGVOR-OAHLLOKOSA-N 437.500 2.522 0 1 IFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC[C@@H](F)C3)n2)cc1OC(F)F 653667570 QVCCYGRKGKXCSI-RDBSUJKOSA-N 436.438 2.638 0 1 IFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC[C@H]3CF)n2)cc1OC(F)F 653778422 XQDHTCLLUIVONJ-IHRRRGAJSA-N 436.438 2.638 0 1 IFAF O=C(C[C@@]1(c2ccccc2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21)c1ccccc1 963209440 WXXKESPVGLKUDH-ISJBWFOZSA-N 440.503 2.684 0 1 IFAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@H]3CCCC3(C)C)C[C@H]3C[C@H]32)c2cnccc12 1772630415 ZPIYVNGMWWIEIG-RWQQGDIJSA-N 437.544 2.566 0 1 IFAF CC(=CCOc1ccc2ccc(=O)oc2c1)CC[C@H](O)[C@](C)(O)CC[C@H](O)C(C)(C)O 2356450005 FWPVXMSUMLUNAJ-AWRGLXIESA-N 434.529 2.922 0 1 IFAF COc1ccc(CNC(=O)[C@H]2CCC[C@H](NC(=O)c3ccccc3)CN(C)C(=O)C2)cc1 2356619635 NFGBWJZPWHNHNJ-SFTDATJTSA-N 437.540 2.759 0 1 IFAF COCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 4049643 JYOXPZBFWZCWOT-AZUAARDMSA-N 428.485 2.957 0 1 IFAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 4547461 DEKGQMAFFCRJSP-CIHKTHSQSA-N 437.581 2.864 0 1 IFAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)O[C@H](O)[C@@H]3CC[C@@]12C 13607537 GBFCRFCLNSWPNN-JGOLWJLGSA-N 434.485 2.792 0 1 IFAF Cc1nnc(Sc2cc(C(=O)NCCCN3CCOCC3)c3ccccc3n2)s1 20725556 BMHMHNYTTRTYFG-UHFFFAOYSA-N 429.571 2.998 0 1 IFAF O=C(N[C@H](CCC(=O)N1c2ccccc2CC[C@@H]1C(=O)O)C(=O)O)OCc1ccccc1 29344262 TUDWFDNQPRZMEZ-IEBWSBKVSA-N 440.452 2.579 0 1 IFAF COc1ccc([C@@H]2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)cc1OC(C)=O 45245563 BCGUXEJRYGTIIU-QFIPXVFZSA-N 444.440 2.885 0 1 IFAF CC1(C)CO[C@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1 73158789 MNURMQZMJMYZFQ-KGLIPLIRSA-N 442.887 2.952 0 1 IFAF CCCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205186 INBABCWANXMGCS-IBGZPJMESA-N 434.496 2.767 0 1 IFAF NS(=O)(=O)Oc1ccc(NC(=O)Nc2ccc(I)cc2)cc1 84670599 NUXDIUJRAZEEGP-UHFFFAOYSA-N 433.227 2.518 0 1 IFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1cccc(OCc2no[n+]([O-])c2C)c1 100049453 JZPPDCTZLHNIMM-WENBPLFZSA-N 429.429 2.617 0 1 IFAF O=C1C[C@@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(C3CCOCC3)n2)CN1 169707127 VKLAJPCWPAIELA-CYBMUJFWSA-N 438.406 2.875 0 1 IFAF O=C(CCCc1cn[nH]n1)NC1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)CC1 217383569 OCAAWWILIVEGFI-UHFFFAOYSA-N 437.466 2.886 0 1 IFAF C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@]12O 253665319 AISBGAJDNGFBRL-VAWHQFJASA-N 446.540 2.937 0 1 IFAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587231343 NMMHARYMLBJMKC-STQMWFEESA-N 433.452 2.893 0 1 IFAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@@H]4C1)[C@@H](C2)C3=O 587439049 SRIUAXXYNNXJDX-XLVARGIFSA-N 429.469 2.912 0 1 IFAF COC(=O)[C@H]1N(C)S(=O)(=O)c2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587532710 SCALYQUGIIJPBB-FYYLOGMGSA-N 441.505 2.602 0 1 IFAF COc1ccc([C@@]2(C(O)O)N[C@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587810887 YHOWKIALWFPCBS-GIGQVBGESA-N 426.282 2.694 0 1 IFAF Oc1ncnc2c(-n3cc(CCN4CCC5(CC4)OCc4ccccc45)cn3)nccc12 1857564276 WMPDPRRYFWPZOM-UHFFFAOYSA-N 428.496 2.980 0 1 IFAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCOCCO)c1 4152549 ULQWNURHEBIFQV-GMAHTHKFSA-N 442.512 2.701 0 1 IFAF NCCC[C@@H](N)C(=O)N[C@H](CCc1ccccc1)[C@@H](O)c1nc2cc(Cl)ccc2o1 13587013 NQPNCKRXCCBBET-MBOZVWFJSA-N 430.936 2.698 0 1 IFAF CCNC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nccs4)c3c2F)C1 25963512 MAVIDMIMQVTJOW-LLVKDONJSA-N 434.468 2.859 0 1 IFAF COC(=O)c1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175486 IHPAJABVRGGASG-UHFFFAOYSA-N 429.440 2.822 0 1 IFAF CC[C@H](NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1 96908154 XDMLBHFXMHZRDR-HBFSDRIKSA-N 435.480 2.974 0 1 IFAF O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1)[C@H]1CCCc2ncsc21 223934543 HRFKBGNRLIATAU-DZGCQCFKSA-N 441.479 2.562 0 1 IFAF CCCCCC[C@H](O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](N[N+]#[N+]C)C(=O)O 238733620 ZYCRSAVOUQEQDR-SAGVZWSHSA-N 431.574 2.547 0 1 IFAF CCCOC(=O)N[C@@H](CCc1ccccc1)C(=O)N1C[C@@H]2ON=C(Br)[C@@H]2C1 473154435 HMESOMCFXDKCQW-PMPSAXMXSA-N 438.322 2.690 0 1 IFAF CC[C@H](C)n1ncc(I)c1-c1nc2cc(-n3cnnn3)ccc2[nH]1 587180619 ILKUXGRXBQJMIS-VIFPVBQESA-N 434.245 2.978 0 1 IFAF Cc1nn(C)cc1[C@@]1(CN2CCOCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587754509 DPHCCHXZBCKCPD-RNODOKPDSA-N 437.357 2.740 0 1 IFAF O=C(O)c1nc[nH]c1[C@]1(c2ccccc2)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962961854 HOWFCLCWFBMDBC-RNODOKPDSA-N 433.798 2.930 0 1 IFAF COC(=O)C[C@@H]1C(=O)N(Cc2cccs2)C=C[C@@]12NCCc1c(C(=O)O)cccc12 963131239 MOWORVDKDMIOCA-GCJKJVERSA-N 426.494 2.523 0 1 IFAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ncc3ccccc3n2)C1 1772571643 ZTZYZZGKVUCEOE-CQSZACIVSA-N 447.499 2.651 0 1 IFAF O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1c(F)cccc1-n1nccn1 1772640116 VQVAQBNKAOTWSZ-STQMWFEESA-N 435.385 2.978 0 1 IFAF COc1cccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)[C@H](c3ccccc3)C2)c1 1772641246 GNXLEIFABNNBPW-QFIPXVFZSA-N 428.554 2.910 0 1 IFAF Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(C)c3C(N)=O)cc2)n[nH]1 1857563979 QOHSQTYLLPTMPP-IAGOWNOFSA-N 434.500 2.845 0 1 IFAF CCOC[C@@H]1C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CN(C(=N)NC)C=C[C@@H]1CNC 2356366885 RZWVJQAHWXQJCR-NZEWSBGGSA-N 430.593 2.666 0 1 IFAF CC(=O)O[C@]1(C)[C@H](O)CC[C@]2(C)[C@@H]3CCC(=CC(=O)OCCN(C)C)[C@H](C)[C@H]3C(=O)C[C@@H]12 2356381680 VSOOIUBBPUOYRM-PZRKVGFGSA-N 449.588 2.752 0 1 IFAF COc1cccc(CCc2nnc(CCC(=O)N3CCN(Cc4ccccn4)CC3)o2)c1 13636596 ZIKRFNKUTURKDC-UHFFFAOYSA-N 435.528 2.535 0 3 IFAF O=C(O)CCC(=O)N1CC[C@@H]2[C@@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1 25229299 BXWKDOYLYAWZLZ-VQIMIIECSA-N 445.472 2.690 0 1 IFAF biogenic COc1ccc(CCNC[C@@H](O)COc2ccc(OCc3ncc[nH]3)cc2)cc1OC 26016702 ODGPSYXKAIIGPG-GOSISDBHSA-N 427.501 2.578 0 1 IFAF COc1ccc(CCc2ccc(S(=O)(=O)N[C@@H](C(C)C)P(=O)(O)O)cc2)cc1 28643030 AGSXHHFUSDGSSO-LJQANCHMSA-N 427.459 2.919 0 1 IFAF COCCNC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CC[C@@H](c1ccccc1)O3 28867339 GXVACLPBBHWGFW-IBGZPJMESA-N 436.512 2.787 0 1 IFAF Cc1cccc2c1O[P@](=O)(OC[C@H]1C=C[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C1)OC2 36287082 LHGAUFVMLCRJDH-MCMRIVMBSA-N 429.373 2.861 0 1 IFAF Fc1ccc(Cn2nnc3ncc(-c4ccc(OCCN5CCOCC5)cc4)nc32)cc1 43082731 QSQIRXILSAGPRP-UHFFFAOYSA-N 434.475 2.787 0 1 IFAF COC(=O)[C@@H]1CCCN1CC(=O)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 73224526 BDDOWBVVFONWSR-KRWDZBQOSA-N 445.475 2.514 0 1 IFAF CCCNC(=O)N1CC2(CN(CC3CC3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95666739 PUKRFCORAGAWOD-HXUWFJFHSA-N 426.561 2.619 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95716933 AXESJUSURLHACF-JKSBSHDWSA-N 425.529 2.755 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(C)=O)CC31CCN(C(=O)NC(C)C)CC1 95868565 BAXCSLNOMCNZFW-HXUWFJFHSA-N 442.560 2.534 0 1 IFAF CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21 95888978 TWGQTZVXTXKCHY-POZUXBRTSA-N 444.509 2.785 0 1 IFAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1CCc1ccccc1 101033601 BXDPBZSKTIKSQJ-UHFFFAOYSA-N 446.488 2.906 0 1 IFAF CN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(-c3ccccc3)n2)CC1 103254961 PRPJPXKHEXEWMD-UHFFFAOYSA-N 434.569 2.944 0 1 IFAF CS(=O)(=O)NCCNC(=O)c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 113663653 KJCYQZPGGBNOMR-UHFFFAOYSA-N 429.473 2.959 0 1 IFAF COc1cc([C@H](CO)Nc2nc(Nc3cc(C(C)(C)C)n(C)n3)c3c[nH]nc3n2)ccn1 169702575 BNJVUGDXCXZTPY-AWEZNQCLSA-N 437.508 2.677 0 1 IFAF CC(C)(C)OC(=O)NC1CCN(c2cc(-c3nccs3)nc(NCCC(=O)O)n2)CC1 653714269 MKWGNOVPBOSXKM-UHFFFAOYSA-N 448.549 2.980 0 1 IFAF O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3cccc(F)c3[nH]2)n1 1857567590 UREXYIDWOKOBHM-UHFFFAOYSA-N 426.427 2.529 0 1 IFAF COC(=O)C1=C(CO[C@@H]2CCOC2)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1 1857617862 FIBZYWKZAVWEQZ-VFNWGFHPSA-N 431.489 2.780 0 1 IFAF COc1ccccc1CCN1C[C@H](C(=O)N(C)C[C@H]2CCCN3CCCC[C@H]23)CC1=O 2356707391 VNFOMMRINDCVPS-YPAWHYETSA-N 427.589 2.809 0 1 IFAF C[C@@H]1OC(=O)c2c(O)cc3c(c2[C@@H]1O)C[C@H]1[C@@](C)(O3)[C@@H](O)C[C@H]2C(C)(C)[C@@H](O)C=C[C@]21C 2356791670 IVRPGEXHLDGDDF-DQCLYZSYSA-N 444.524 2.638 0 1 IFAF CC[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CC2)C1 9429442 XUVDRLNSIDTRLT-SOLBZPMBSA-N 447.601 2.690 0 1 IFAF O=C1CC[C@](CCC(=O)N2CCC[C@H]2c2n[nH]c(=O)[nH]2)(Cc2ccc3ccccc3c2)N1 12052430 RNLWVDCMNPQGQK-CYFREDJKSA-N 433.512 2.586 0 1 IFAF CS(=O)(=O)Nc1cccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)c1 38450401 JBMYYJHKNSMSBI-HNNXBMFYSA-N 433.357 2.937 0 1 IFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@H]1CN(C)C 95862320 VXFJIZOVTNBNAE-YVHKJVDXSA-N 446.592 2.923 0 1 IFAF Cn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(C4=Nc5ccccc5SC4)CC3)cc21 101019630 FPEBKJFVOIRIKV-UHFFFAOYSA-N 449.536 2.777 0 1 IFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(-c2cnn(C)c2)cc1F 221675576 GHQLTKCUTUVNJO-VEVIJQCQSA-N 426.452 2.895 0 1 IFAF NCCCCN(CCCNC(=O)/C=C\c1ccc(O)cc1)C(=O)/C=C/c1ccc(O)cc1 238785418 SFMLRCDOOPCKCM-DJJIWSAGSA-N 437.540 2.898 0 1 IFAF COC(=O)c1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1 473112141 DEEIBAOTOOOOIG-UHFFFAOYSA-N 436.516 2.592 0 1 IFAF CNS(=O)(=O)N1CCC(c2nc3cc(Br)cc(C(F)(F)F)c3[nH]2)CC1 586954769 OTMSXIRDTKZSBC-UHFFFAOYSA-N 441.273 2.988 0 1 IFAF COC(=O)C(=O)C[C@]1(c2cn(C)nc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587753699 BNWKKIKXJBVXAM-DGIBIBHMSA-N 438.297 2.540 0 1 IFAF CCC(=O)[C@@H]1C(=O)OC(C)=C[C@@]12c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963152337 UHQPYOYCWRKDLJ-HKMRUAMVSA-N 436.486 2.641 0 1 IFAF CCOC(=O)N1CCN(CC(=O)Nc2ccc(OC3CCN(C4CCC4)CC3)cc2)CC1 1857573806 CKLSPWWABAQKRY-UHFFFAOYSA-N 444.576 2.795 0 1 IFAF Cn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)NCCO)cc21 1857580746 BVDAUGQHIQAVKE-UHFFFAOYSA-N 437.446 2.858 0 1 IFAF CC=C1CN2CC[C@]34Cc5occc(=O)c5O[C@@]35[C@H]2C[C@H]1[C@@H](C(=O)OC)N5c1ccccc14 2356461717 RINWKYUPYDFBMH-NTFCBNGHSA-N 446.503 2.625 0 1 IFAF CC(=O)NCCNC(=O)Cn1nnc(-c2ccccc2)c1COc1ccc2ccccc2c1 61925751 NZNLKPKBFHSAPL-UHFFFAOYSA-N 443.507 2.930 0 3 IFAF COc1ccc(S[C@]2(C(=O)N3CCOCC3)CC(=O)N[C@@H]2c2ccc(OC)cc2)cc1 203470267 AGMQDRCHCFIMBM-FYYLOGMGSA-N 442.537 2.655 0 3 IFAF O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 206065730 HYMUMMATNFMKKN-YQVWRLOYSA-N 448.292 2.791 0 3 IFAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCCCN1CCCC1=O 4153469 JYDDBQRJQKWANF-RBBKRZOGSA-N 425.485 2.899 0 1 IFAF O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1 4238427 RUJBKZIRPDMNBA-UHFFFAOYSA-N 440.479 2.651 0 1 IFAF COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1C(=O)c1ccc(N(C)C)cc1 15676430 AJSGBOCQOFPIPP-QFIPXVFZSA-N 448.523 2.746 0 1 IFAF biogenic CC1(C)S[C@@H]2[C@H](NC(=O)N/C=C/c3ccc(Cl)c(Cl)c3)C(=O)N2[C@H]1C(=O)O 28254085 HZNYOVXGZCDNTN-DGMLJJOVSA-N 430.313 2.779 0 1 IFAF O=C1OC2(CCN(C[C@@H](O)[C@H]3COc4ccccc4O3)CC2)CN1CCc1ccccc1 28760214 LOYRSOQYTOZOEV-NFBKMPQASA-N 438.524 2.717 0 1 IFAF O=C(CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1ccccc1)C(=O)O 36330576 YVXHTGMPUBMKDB-WNZYQOIOSA-N 427.545 2.847 0 1 IFAF COC(=O)c1ccc(C(=O)N2C[C@@H]3CN(CC[C@H](NC(C)=O)c4ccccc4)C[C@@H]3C2)cc1 58538109 DMQMBBXJULQVGM-VXNXHJTFSA-N 449.551 2.745 0 1 IFAF Cc1cc(Nc2nc(N3CCN(C(=O)Cc4ccc(F)cc4)CC3)nn3cccc23)n[nH]1 66074441 TZFDRICFHMOYIQ-UHFFFAOYSA-N 434.479 2.535 0 1 IFAF Cn1cnc(-c2c(Br)csc2NC(=O)CN2C(=O)CCc3ncccc32)n1 72181730 RDFFZPKZBXFQEF-UHFFFAOYSA-N 447.318 2.619 0 1 IFAF Cc1c2c(nn1CC(=O)NCc1ccccc1Cl)-c1ccccc1S(=O)(=O)N2C 103195107 MSBALZAHXGVMDR-UHFFFAOYSA-N 430.917 2.967 0 1 IFAF CC(=O)NC[C@H]1CN(c2ccc(OC[C@H]3CN(c4ccccc4)C(=O)O3)c(F)c2)C(=O)O1 103254674 WHBAQEXUJWHAQX-ZWKOTPCHSA-N 443.431 2.691 0 1 IFAF O=C(O)[C@@H]1C[C@H]2C[C@@H](Oc3cc(-c4nccs4)ccc3-c3nnn[nH]3)CC[C@H]2CN1 103279947 QDZTTWIWKHYYII-FQLMCAECSA-N 426.502 2.600 0 1 IFAF CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl 139841068 VJLIVOQJQIHFHR-IUCAKERBSA-N 433.317 2.808 0 1 IFAF CCOc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O 142999357 IOEBVXSFJUYZAS-GOSISDBHSA-N 435.480 2.721 0 1 IFAF C/C=C(\C)[C@@H]1CC[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1C(=O)[C@@H]1C(=O)N[C@H](C[C@](C)(O)C(=O)O)C1=O 169721107 DKNBWAFULNYPTO-OXUHGNMESA-N 447.572 2.756 0 1 IFAF C[C@H](NC(=O)c1cnn2ccc(N3C[C@@H](O)C[C@H]3c3cccc(F)c3)nc12)C(F)(F)F 261103731 GZISOCBRRUTHKW-PJODQICGSA-N 437.397 2.861 0 1 IFAF Nc1ncc(-c2cc(N3CC[C@@]4(CCOC4)C3)nc(N3CC4CC3C4)n2)cc1OC(F)F 653667584 YGCGQOYIMWPKMX-KTOLVFLJSA-N 444.486 2.938 0 1 IFAF N[C@@H]1CCCC[C@@H]1Nc1nc(N2CCOCC2)nc(O)c1-c1nc2ccccc2s1 1772616909 INWXVUUYXJQYBV-KGLIPLIRSA-N 426.546 2.977 0 1 IFAF CNC(=O)c1cccc(Nc2ncnc(N3CCc4cc(OCCOC)ccc4C3)n2)c1 1772653268 CWJMKMBQGXPJIZ-UHFFFAOYSA-N 434.500 2.563 0 1 IFAF CC(C)(C)c1[nH]cnc1/C=c1\nc(O)/c(=C/c2cccc(C(=O)c3cccs3)c2)nc1O 1857642781 UNSINARHWVWTEI-WHYMJUELSA-N 446.532 2.859 0 1 IFAF CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4cnn(CCO)c4)c3)ccc12 1857654300 VTWDHPYHBOBWSL-UHFFFAOYSA-N 431.452 2.828 0 1 IFAF Cc1nc(-c2ccccc2)cc([C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)CSCC(=O)O)n1 2356841399 NIEPCSMZLSPURD-IPMKNSEASA-N 440.569 2.564 0 1 IFAF O=C(CC[C@@H]1CCCN(C(=O)c2cc(C3CC3)[nH]n2)C1)N1CCN(c2ccccn2)CC1 12303151 HKVRXIQMBXMMQI-SFHVURJKSA-N 436.560 2.663 0 3 IFAF CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](c3cc(C(=O)NCc4cccnc4)no3)C2)cc1 61904096 VRDKYPMCOKRQTG-LJQANCHMSA-N 447.495 2.978 0 3 IFAF OCCOc1cccc(-c2cc(Nc3ccc4[nH]ncc4c3)nc(N3CCOCC3)n2)c1 3820615 LRNVEZDSWWKBKJ-UHFFFAOYSA-N 432.484 2.971 0 1 IFAF CC(C)C[C@@H](N)C(=O)N1CCC(C(=O)N[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)CC1 8235460 QCCOGVDURJXZER-DYESRHJHSA-N 430.593 2.865 0 1 IFAF biogenic CN1CCc2nc(C(=O)N[C@@H]3C[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 28948613 UHUYUJQWGJTBKA-LSDHHAIUSA-N 429.933 2.566 0 1 IFAF CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21 95891954 BPZMSPNAHXLDCN-QFUCXCTJSA-N 438.480 2.723 0 1 IFAF COC(=O)C1(C(=O)OC)C[C@@H]2c3c(c4ccccc4n3C)C[C@@H](C1=O)N2Cc1ccccc1 102943927 FKMBSMAQHJSSJI-LEWJYISDSA-N 446.503 2.952 0 1 IFAF O=C(CC1(O)CCC1)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147694728 ALLUIYWATYVDFM-BGYRXZFFSA-N 443.588 2.908 0 1 IFAF COc1cc(OC)nc(NCCn2cc(NC(=O)c3ncoc3-c3ccccc3)cn2)n1 201570443 WRDUSFCTCBGJKT-UHFFFAOYSA-N 435.444 2.710 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](CO)CC(C)C 299875271 CSFQSBMEQZCVHV-AIGMOJISSA-N 432.561 2.671 0 1 IFAF COc1cc(-c2cn[nH]c2)ccc1C(=O)NCc1cccc(C(=O)NC2CCN(C)CC2)c1 1772581702 GPERPWCLYBHCRW-UHFFFAOYSA-N 447.539 2.839 0 1 IFAF CN1C[C@H](NC(=O)c2cnccn2)C[C@H]1c1nc(-c2ccc(OC(F)(F)F)cc2)no1 2356304936 KTVVDGBWMISVJH-DOMZBBRYSA-N 434.378 2.600 0 1 IFAF COc1cccc([C@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)NCc4cccnc4)=CC3=N2)c1 13124575 FEXONNANIHVBSQ-AEFFLSMTSA-N 431.418 2.885 0 3 IFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(OC)cc1)N[C@]21CCCN(Cc2ccccc2)C1=O 61921211 JUONLYBYTPBBOZ-PIXQIBFHSA-N 447.535 2.522 0 3 IFAF COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@@H](C)N)C2(C)C)c2ncccc2c1 45260086 XHBFICJERBKPGW-JKSUJKDBSA-N 427.549 2.578 0 1 IFAF NC(=O)C1CCN(c2nc(-c3ccnc(NC4CCOCC4)c3)cc3cnccc23)CC1 58574929 KDAMKKZQWJAXRE-UHFFFAOYSA-N 432.528 2.984 0 1 IFAF CCCC(=O)c1c(O)c(C)c(O)c(C[C@@H]2C(=O)[C@@H](C(=O)CC)C(=O)C(C)(C)C2=O)c1O 59671546 YEVLHTFPUACDLE-MLGOLLRUSA-N 432.469 2.596 0 1 IFAF CCN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCCCC1 95881478 IVBSCMTWKAMHGA-YXPKMTABSA-N 439.531 2.650 0 1 IFAF Cc1oc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CCSCC2)cnn1C 144087109 DXPJLBJRRAFKBK-UHFFFAOYSA-N 439.541 2.545 0 1 IFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CO)(c2ccc(S(C)(=O)=O)cc2)N1 587848698 ILZFMTAROXPNRK-VOJFVSQTSA-N 428.323 2.762 0 1 IFAF COC1=COC(CN2CCNCC2)=C[C@@]12c1ccsc1CCN2Cc1cccn1C 962377610 XIPXAGWLAMKBKE-HSZRJFAPSA-N 426.586 2.647 0 1 IFAF CC[C@H](C(=O)N[C@H]1CC(=O)Nc2c1c(C)nn2-c1ncnc2[nH]cnc12)c1ccccc1 1772590425 JHVBTXMRMLZZNB-GJZGRUSLSA-N 430.472 2.540 0 1 IFAF COc1ncc(-c2cc3c(c(OC[C@@H]4CCCN(C)C4)c2)COC3)cc1NS(C)(=O)=O 1857545696 UKXJNVSJDLWZRI-OAHLLOKOSA-N 447.557 2.880 0 1 IFAF O=C(NC[C@H](O)C(F)(F)F)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1 1857752581 CTUIYDCKYYFCAL-UXHICEINSA-N 446.429 2.679 0 1 IFAF COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccccc1F 1857774208 QPYFGBHNBPDOFU-UHFFFAOYSA-N 426.429 2.705 0 1 IFAF O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1 61904780 HKQZTGHGMAJUKE-RCCFBDPRSA-N 442.497 2.944 0 3 IFAF CS(=O)(=O)Nc1cc([C@H](O)CN[C@H](Cc2ccccc2)c2ccncc2)ccc1O 26830479 OSOPVAHQCXJRQE-DENIHFKCSA-N 427.526 2.766 0 1 IFAF N[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3cc(F)ccc3F)cc2)C1 40420748 YCLWPGHVBJNBKV-UTKZUKDTSA-N 449.523 2.735 0 1 IFAF CC[C@@H](COC)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1 49125831 SKEURRLOHPAPTR-FQEVSTJZSA-N 439.560 2.895 0 1 IFAF COC(=O)Cn1c(=O)c(NCc2ccccc2F)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82205715 IATNLJZTVGQAIL-KRWDZBQOSA-N 444.507 2.699 0 1 IFAF CN1C(=O)C2(CCN(S(=O)(=O)C[C@]34CC[C@@H](CC3=O)C4(C)C)CC2)c2ccccc21 100043867 HPLLFPMXQQRORV-QMHKHESXSA-N 430.570 2.722 0 1 IFAF CC(=O)NC[C@H]1CN(c2ccc(OC[C@@H]3CN(c4ccccc4)C(=O)O3)c(F)c2)C(=O)O1 103254669 WHBAQEXUJWHAQX-ROUUACIJSA-N 443.431 2.691 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@H](CO)Cc1ccccc1 104472208 RSKOVCWXYQYJSO-KAZRRBDTSA-N 436.552 2.859 0 1 IFAF N[C@@H]1CCN(c2ccc(N3C[C@@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2F)C1 144586658 CHWLKSLEUUHXEB-DGCLKSJQSA-N 438.912 2.833 0 1 IFAF N#Cc1ccc(Cl)c(Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 145926484 KMKPFICFUHURQM-UUASQNMZSA-N 434.847 2.753 0 1 IFAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)c1cccc(C(N)=O)c1 148443222 HPTYTFXLRKSNEK-SFHVURJKSA-N 437.521 2.721 0 1 IFAF CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CC2COC2)c2cnccc12 206945557 JCRHWUFAMLOIEZ-UHFFFAOYSA-N 431.905 2.533 0 1 IFAF COc1cc2c3c(c1)O[C@@H](c1cnc4c(c1)c(C)nn4[C@H]1CCS(=O)(=O)C1)[C@@H](C2)C3=O 587449837 DCTQOSBITNOQGK-LFRPXUGBSA-N 439.493 2.597 0 1 IFAF CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587760161 IXXDWPPTQHLRPM-RGIROJJOSA-N 427.314 2.748 0 1 IFAF N=C(NCCc1ccccc1-c1ccccc1)NC(=O)c1ccc(C[C@H](N)C(=O)O)cc1 653852799 DXVLMCSSBNYLSV-QFIPXVFZSA-N 430.508 2.805 0 1 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)C/C=C/c1ccccc1 61903515 HPGGXEAHBALWTO-FERLCFGISA-N 434.464 2.864 0 3 IFAF CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)C[C@@H]1CO 3827984 XTBKOSKTJJXBTP-LSDHHAIUSA-N 425.489 2.929 0 1 IFAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)cc1 4205766 PEQVVJXNMHEHTP-TZIWHRDSSA-N 432.904 2.956 0 1 IFAF CC(C)c1cccc2c1C(=O)N(COc1nc3ccccn3c(=O)c1Cl)S2(=O)=O 13744365 IZOGWZMDGOQIKF-UHFFFAOYSA-N 433.873 2.652 0 1 IFAF O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccc(C(=O)Nc2ccc(O)c(C(=O)O)c2)cc1 13761338 NEKNFURZHOMGBW-UHFFFAOYSA-N 436.376 2.999 0 1 IFAF O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)[C@@H](Cc2ccc3ccccc3c2)CN1 28894225 GHXJYQHSECMOLE-SFHVURJKSA-N 442.924 2.999 0 1 IFAF CC(C)(C)OC(=O)N1CCN(c2cnc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1 84690615 RJSYUHPZVHYMGW-UHFFFAOYSA-N 448.545 2.516 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95714907 AUJCMPLCUJFKAI-PNLZDCPESA-N 425.529 2.755 0 1 IFAF Cc1ccc(-n2c(O)nnc2-c2cc(C(C)C)c(O)cc2O)cc1S(=O)(=O)N(C)C 115808206 PUZFUDLRFGFPDB-UHFFFAOYSA-N 432.502 2.733 0 1 IFAF O[C@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@@H]1O 142909279 CRDMJKIEIKHCSZ-PMACEKPBSA-N 438.438 2.745 0 1 IFAF 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COc1ccccc1NC(=O)N[C@H]1CC[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO 95675396 BCMJULRZXHZHRC-UPSSIMKTSA-N 441.528 2.993 0 1 IFAF COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CCCC3)[C@@H](CO)O2)nn1 95797011 ITJYKBHCNFWCLH-SFGWALBWSA-N 428.533 2.559 0 1 IFAF CC(=O)N1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1ccccc1 95878918 HITPAYOLQVNUJO-CJTFWIGWSA-N 447.535 2.955 0 1 IFAF C[C@@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC1CCCC1)c1ccccc1 95881119 FBTWKQIUYZQJKL-SBFQEZKYSA-N 435.568 2.880 0 1 IFAF COC(=O)[C@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@@H](OC)[C@@H]1OC 169302394 FPGCYQVKNKEGRQ-MKZIHFEOSA-N 428.529 2.935 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](C)O[C@H]2Cn2cc(-c3ccc(F)cn3)cn2)c1 210575962 XIJFGHZYWVCPFJ-ZHRRBRCNSA-N 447.474 2.861 0 1 IFAF Cc1cnc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c(-n2nccn2)c1 221037627 AZUAZEABFTZMKK-MJBXVCDLSA-N 444.421 2.637 0 1 IFAF CN(C)c1ncc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)s1 223404460 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NC1(C(=O)N[C@H](CCCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1 95585033 LDSYQXFMCPTTQM-GOSISDBHSA-N 442.951 2.539 0 1 IFAF O=C(NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)Nc1ccc(C(F)(F)F)cc1 95665255 OXZQWOWZCAUFPZ-IKGGRYGDSA-N 429.439 2.652 0 1 IFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95690877 FGFJNWQPGUBCRY-ZOCZFRKYSA-N 448.564 2.571 0 1 IFAF C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1ccccc1)c1ccccc1 95879375 XKBCNMWGRIYQHJ-IIYLQZBSSA-N 443.547 2.890 0 1 IFAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@H]1C(=O)OCc1nnc(-c2ccccc2)o1 103341276 CTNDQOVJCQCAET-JFPYRBRCSA-N 427.413 2.734 0 1 IFAF COc1ccc(-n2c(CCN3C(=O)c4cccc(O)c4C3=O)nc3ccccc3c2=O)cc1 113768935 DFBDMARQYSCXEH-UHFFFAOYSA-N 441.443 2.939 0 1 IFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4ccc(CN5CCCC5)s4)nc23)N1 144895170 LZVIBBOQQBOWBO-MFOYZWKCSA-N 449.540 2.808 0 1 IFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc3c(c2)CCC3)no1 221681238 BOZGVLGFGSEXBU-OGHNNQOOSA-N 436.472 2.894 0 1 IFAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1 587227706 SPGKHSCZBGHLGC-UHFFFAOYSA-N 442.785 2.519 0 1 IFAF COc1cccc2c1OC[C@H](N)[C@@]21N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963200089 XTEHGQNWWUPEIX-SIXWZSSISA-N 442.821 2.930 0 1 IFAF Cc1nsc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2)n1 1772652042 YFWDNFXIXONSOG-IBGZPJMESA-N 428.558 2.851 0 1 IFAF COc1ccc(-c2c(C(N)=O)c3n(c2C2CC2)CCN(C(=O)NC2CCOCC2)C3)cc1 1772657071 XPLYAFFVYMILPH-UHFFFAOYSA-N 438.528 2.844 0 1 IFAF CC1(C)O[C@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 2356410305 GZBONOYGBJSTHF-NDMRAYGESA-N 438.536 2.723 0 1 IFAF CC(C)[C@H](NS(=O)(=O)c1cccs1)C(=O)N1CCN(c2ccc(F)cc2)CC1 2465046 YJJDKCCLSJRAOR-SFHVURJKSA-N 425.551 2.539 0 1 IFAF CC[C@@H](O)CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccc(OC)cc2CC3)c1C1CC1 12130130 JQSZBIYDLGLNCM-QGZVFWFLSA-N 433.512 2.815 0 1 IFAF COc1ccccc1N1CCN([C@H](C)CN2C(=O)[C@H]3Nc4ccccc4[C@H]3N(C)C2=O)CC1 40943349 UCBWPLMMPGNDKQ-MQNAVGNWSA-N 449.555 2.635 0 1 IFAF Nn1c(CCCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2 59854560 OPVPOKBFTBDGTR-UHFFFAOYSA-N 446.599 2.919 0 1 IFAF Cc1cccc(-c2nn(C(=S)NC3CCN(C)CC3)cc2-c2ccc3ncnn3c2)n1 72127003 SYJHUMZUDUDJLA-UHFFFAOYSA-N 432.557 2.780 0 1 IFAF Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCC(F)(F)c2cccc(F)c2F)c1 72180060 SGDIVHJKRFAKAS-KDOFPFPSSA-N 426.458 2.779 0 1 IFAF in-vitro COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)C(C)(C)C)C3 82196256 UKRMWLNQTJIHJU-UHFFFAOYSA-N 428.455 2.797 0 1 IFAF O=C(CC12CC3CC(CC(C3)C1)C2)NCC(=O)N1CCN(Cc2ccc(O)cc2)CC1 95580920 OEIKZGLPKJMFJC-UHFFFAOYSA-N 425.573 2.759 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(C)=O)[C@H](C)CO2 95689816 ADNFOFPYARHFIV-MRUHUIDDSA-N 433.549 2.778 0 1 IFAF O=C(c1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95871589 WHMFVSQRSYIDSS-AKFKNWHVSA-N 431.467 2.699 0 1 IFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2CCC 95880118 VBHKDJMBJAWEPH-YJMBLLCNSA-N 427.520 2.554 0 1 IFAF CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C(C)(C)[S@](C)(=N)=O)n1 96174412 LRIFUSYFLXZCKX-JKGBWWFKSA-N 443.577 2.994 0 1 IFAF CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCC(=O)OC(C)(C)C)CN1C 103209146 KRFKVWICWWCJDY-UHFFFAOYSA-N 439.944 2.939 0 1 IFAF Cc1nc(-c2cnn(C)c2-c2ccc(Br)cn2)c2c(N3CCC3)ncnn12 169697402 JSESVIOZFVHFAT-UHFFFAOYSA-N 425.294 2.868 0 1 IFAF Cc1ccc(Cc2nc(-c3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)co2)cc1 299834483 JJWUZQCFSYPLRY-JOCHJYFZSA-N 446.440 2.973 0 1 IFAF COc1cc([C@H]2CC(c3c(C)n(O)c4ccc(F)cc4[n+]3=O)=NN2)cc(OC)c1OC 377825228 QVUNPJNEVFTESI-CQSZACIVSA-N 429.428 2.705 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)cnc3[nH]2)C(C)C)cc1 586933496 SYAPFNNWZJJXOU-QGZVFWFLSA-N 435.937 2.923 0 1 IFAF COc1ccc(NC(=O)C2=CN3CCN(Cc4cccc(Cl)c4)C(=O)N=C3O2)cn1 205212228 WATNBEHVMAYJLS-UHFFFAOYSA-N 427.848 2.848 0 3 IFAF NC(=O)CCCCCN1C(=O)[C@@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358392 OAFBFGLRYISABR-OAQYLSRUSA-N 440.496 2.923 0 1 IFAF CCCc1cc(=O)c2c(CC(=O)O)cc(C(=O)O)c(C(=O)c3c(O)cccc3O)c2o1 13383371 UOWFIGRXUGGISU-UHFFFAOYSA-N 426.377 2.713 0 1 IFAF biogenic OC1(CNCc2ccccn2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 26993926 PUWRXPQTSPCWGI-UHFFFAOYSA-N 445.571 2.693 0 1 IFAF O=C(N[C@H](CO)c1ccc(F)c(Cl)c1)N1CCc2cnc(NC3CCOCC3)nc2C1 98208260 QTZUMCMRRPENJM-LJQANCHMSA-N 449.914 2.661 0 1 IFAF in-vitro CC[C@H](C)OC(=O)CCN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1 103209140 RKMSXTWDODNWHE-HNNXBMFYSA-N 439.944 2.939 0 1 IFAF Cc1cc(C(C)C)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@@H]3C2)n1 116823783 MLPNIVFDHFCMQJ-IAGOWNOFSA-N 435.507 2.837 0 1 IFAF Cc1cnc(CNc2nc(-c3ccccc3)nc3nc(N4CCN(C)CC4)cnc23)cn1 142745207 PDCUZRAVOPDUPR-UHFFFAOYSA-N 427.516 2.549 0 1 IFAF CC(C)C(=O)[C@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1cccnc1OCCO 169695304 JVQJYPZKQIGGJL-VQTJNVASSA-N 449.463 2.606 0 1 IFAF Nc1ncnc(N2CCN([C@@H](CN3CCCC3)c3ccc(F)cc3)CC2)c1Br 219315953 KODBGGCHGJZJNY-KRWDZBQOSA-N 449.372 2.920 0 1 IFAF CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O 238778105 OASOZYQSSVWTER-PJUKQINNSA-N 440.577 2.921 0 1 IFAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3c(Cl)ncnc3[nH]2)c1 586950892 FRFVIMZEJUVBAG-UHFFFAOYSA-N 428.699 2.877 0 1 IFAF CCC[C@]1(CC(=O)N[C@@H]2CCOC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587750449 UICGSJAIESPDOH-GEDNVKPRSA-N 427.314 2.940 0 1 IFAF NC(=O)N1CCCc2cc(-c3cncc(COCC(=O)N4CCC5(CC4)CC5)c3)cnc21 1772586912 NTUWAOOUQSGYFY-UHFFFAOYSA-N 435.528 2.894 0 1 IFAF CCCC[C@H](O)[C@H](O)C=CC=C(CCCC[C@H](CCC(=O)O)NCC)C[C@H](O)CO 2356358075 MZYRPLHXQKZCNR-CLAROIROSA-N 429.598 2.528 0 1 IFAF CC(=O)O[C@@H]1C=C[C@H](C)[C@H](C=C[C@H](C)CC=C[C@H](C)O)OC(=O)C[C@H](O)CC[C@@]1(C)O 2356645607 XIRUREUKCUACKM-LMFSXKJDSA-N 438.561 2.837 0 1 IFAF COc1ccc(-c2nc(CN3CCC(C(=O)N4CCOCC4)CC3)c(C)o2)cc1OC 5043055 GSKUSCWGMPZHKN-UHFFFAOYSA-N 429.517 2.738 0 3 IFAF CCOc1ccc(OCC)c(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccnc3)C2)c1 6578111 CUZPMTJYXQABDK-MRXNPFEDSA-N 433.530 2.918 0 3 IFAF CCCCCC(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1 13478696 DPQDWEHFRSGZNY-YADARESESA-N 440.544 2.955 0 3 IFAF O=C(NCc1ccccc1F)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 768384 VALNYHQKLSAKFD-UGKGYDQZSA-N 434.471 2.732 0 1 IFAF N=C(N)c1ccc2oc(C(=O)N3CCC[C@@H]3C(=O)N[C@H](CC(=O)O)c3ccccc3)cc2c1 13776158 XYCWCOIUUFRLCR-QZTJIDSGSA-N 448.479 2.654 0 1 IFAF COc1ccc(OC)c(CNC(=O)Cn2cnc3onc(-c4ccc(F)cc4)c3c2=O)c1 20574374 SSZKTEHXVOATRA-UHFFFAOYSA-N 438.415 2.524 0 1 IFAF CN(C)CCCCOC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085460 PEBUQEJLTHQMOR-KRWDZBQOSA-N 429.473 2.560 0 1 IFAF CCOC(=O)N1CCC(NC(=O)CNc2nc(-c3ccc(OC)cc3OC)cs2)CC1 82193719 VXZFIOXWYHXTJV-UHFFFAOYSA-N 448.545 2.976 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C)C[C@H]1C 95691271 SSJRVKKQRIQXRQ-PZPWOCDFSA-N 444.532 2.671 0 1 IFAF CCn1cc(C(=O)Nc2ccccc2N)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21 96905711 BJAHYEICMVPKDS-CYBMUJFWSA-N 441.482 2.932 0 1 IFAF Cc1cc(O)c(-c2csc(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)n2)c(=O)o1 98084002 CSSGHBOFYMZUAF-UHFFFAOYSA-N 444.488 2.677 0 1 IFAF Cn1cc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(-c4cnn(C)c4)nc2)CC3)cn1 205268450 YPPZOXGKXXTCAP-UHFFFAOYSA-N 438.499 2.915 0 1 IFAF CCS(=O)(=O)c1cccc(Cc2nc3cc(I)cnc3[nH]2)c1 586922524 VAKOBYNNVQLZAC-UHFFFAOYSA-N 427.267 2.947 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(Cl)cnc(Cl)c3[nH]2)[C@@H](C)O)cc1 586934751 AQHZXNQPHBFYOD-PRHODGIISA-N 431.301 2.674 0 1 IFAF Cn1nc(C(=O)O)c(I)c1-c1nc2nc(Cl)c(Cl)cc2[nH]1 587180759 ZMAUCMISYCJCKK-UHFFFAOYSA-N 438.012 2.968 0 1 IFAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]12C=C(Cl)CC2 963733724 YVDUBCACJGURPR-SXWKCWPCSA-N 426.900 2.912 0 1 IFAF COc1ccc(S(=O)(=O)N2CCC(n3cc(-c4nc[nH]c5nccc4-5)cn3)CC2)cc1 1857573124 LJHHJSANPHUPQM-UHFFFAOYSA-N 438.513 2.807 0 1 IFAF Cc1cc(N2CCN(CC(C)(C)O)C[C@@H]2C)ccc1N1CCN(CC(C)(C)O)[C@@H](C)C1 199271795 ICVJTHOENUTLIG-SFTDATJTSA-N 432.653 2.558 0 3 IFAF C[C@@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 40834448 KLPPCDHCQOJYKU-VWXHKXMUSA-N 437.584 2.825 0 1 IFAF CCCN(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95714584 JWMTYUWZDRZDBM-SVMVAKDDSA-N 447.601 2.859 0 1 IFAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CCn3cc(C4CCCC4)nn3)O[C@@H]2CO)cc1 95794156 AEHUBNOKDRALPB-SYYKKAFVSA-N 448.589 2.521 0 1 IFAF Cc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Cc5ccccn5)CC(=O)N4[C@H]3CO)cc2)c1 95871512 LCMIBNJXNZVXOY-ONBPZOJHSA-N 441.531 2.797 0 1 IFAF CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O 95918753 DHEDLLKHIIIWOD-KTULUYSUSA-N 438.605 2.604 0 1 IFAF biogenic,in-vitro C[C@H](N[C@@H](Cc1ccc(-c2cc(Cl)ccc2Cl)cc1)C(=O)Nc1nnn[nH]1)C(=O)O 117047048 MSMHQZYTVCRZRZ-QFYYESIMSA-N 449.298 2.786 0 1 IFAF CC[C@H]1[C@@H]2OC(=O)[C@@H](C)[C@@H]2[C@]23CC(=O)O[C@]24[C@H]1CCCCN4[C@H]([C@@H]1C[C@H](C)C(=O)O1)C3 255219895 INTFPUGQTLUMQL-AEHPMLACSA-N 431.529 2.660 0 1 IFAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(S(C)(=O)=O)cc2[nH]1 586935557 IVHIKZIUZSEBDU-INIZCTEOSA-N 439.584 2.739 0 1 IFAF COc1nc(N)nc(N2CCCC2)c1[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596215 RIMJBQMQSPONBZ-UZLBHIALSA-N 434.452 3.076 0 1 IFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C1=NN/C(=C/c2ccccc2)C(=O)N1 587869491 IUPBPUXJKYBTIZ-OQLLNIDSSA-N 428.374 2.852 0 1 IFAF CC(C)(C)NC(=O)C1CCN(Cc2cccc(NC(=O)c3ccc(F)c[n+]3[O-])c2)CC1 1772593742 BGNSXVDEUDTDIJ-UHFFFAOYSA-N 428.508 2.838 0 1 IFAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)c(F)c2)no1 1772607694 DNFOGQQVCPUNRQ-RBZYPMLTSA-N 432.387 2.684 0 1 IFAF CCCC[C@H](O)CCC(=O)O[C@@H]1[C@H](C)O[C@@]2(C)[C@@H](OC(=O)[C@@H](C)[C@H]2OC(C)=O)[C@@H]1C 2356336241 IYTJBDCGCIESLE-PWALXJOPSA-N 428.522 2.536 0 1 IFAF COc1cc2c(c(CC=C(C)C)c1O)O[C@H]1COc3cc4c(cc3[C@]1(O)C2=O)OCO4 2356452758 CFXVAPNYVCUBSR-WMZHIEFXSA-N 426.421 2.862 0 1 IFAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@@H]1Cc1ccnc(C2CC2)n1 2356566524 KWQOOBAYOWFZGB-FUMNGEBKSA-N 437.462 2.943 0 1 IFAF COc1ccccc1OC[C@@H](O)CN1CCC2(CC1)CN(Cc1ccccc1)C(=O)O2 28760033 ACKNJGHDCWEMBE-FQEVSTJZSA-N 426.513 2.922 0 1 IFAF C[C@H](Nc1nc(NC[C@@H](O)CO)cc(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1 40380713 VAOFWFFZGFBOFY-BLLLJJGKSA-N 427.484 2.898 0 1 IFAF CCOC(=O)c1cn(C2CC2)c2cc(N3CCN(c4ccccn4)CC3)c(N)cc2c1=O 64540678 QQIARWJNVJMLPH-UHFFFAOYSA-N 433.512 2.817 0 1 IFAF O=c1c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc2n1CCCO 71316900 QGGZWYGKNAFHCN-UHFFFAOYSA-N 432.427 2.835 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C 95688183 WSRPYHZBDDQXRH-VVBPWWLESA-N 445.560 2.778 0 1 IFAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@H]34)cc2)c1 95795269 REQXYHQUJXPQQP-VDKIKQQVSA-N 443.503 2.569 0 1 IFAF CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1 95899349 RGYFPQTYZPKXAW-HOQQESESSA-N 431.533 2.614 0 1 IFAF COC(=O)C1=C[C@H]2C3=C(NCCCN)c4cc(Br)ccc4N(C)C3=N[C@H]2C=C1 103185332 QZRIEZNEQSNBLB-ZBFHGGJFSA-N 443.345 2.615 0 1 IFAF CCS(=O)(=O)c1ccc(OC2CCN(C)CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146336415 AFMAJPSMWGELJQ-UHFFFAOYSA-N 429.542 2.800 0 1 IFAF N#Cc1ccc(Oc2ccc(-n3nc(C(=O)NC[C@H](O)CO)c4ccccc43)cc2)cc1 146722222 JRWMGMKDQCQKCY-SFHVURJKSA-N 428.448 2.772 0 1 IFAF NS(=O)(=O)c1c(F)cc(F)cc1NS(=O)(=O)CCc1ccc(Cl)c(Cl)c1 148465865 FOHOXSZPMMGVJP-UHFFFAOYSA-N 445.296 2.903 0 1 IFAF COc1cc(/C=C/C(=O)O[C@@H](Cc2cc(OC)c(OC)c(OC)c2)C(=O)O)ccc1O 198506261 WGQCAJNFIWTOHW-FNQPIQQGSA-N 432.425 2.679 0 1 IFAF O=C(c1cc(F)ccc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-n2cccn2)c1 205651049 SYLDJPVOGVSYAI-HXUWFJFHSA-N 432.459 2.676 0 1 IFAF C[C@@H]1CN(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)C[C@@H](C(F)(F)F)O1 221615911 KTYWQIWONODXST-BLVKFPJESA-N 433.434 2.886 0 1 IFAF COC(=O)C(=O)C[C@]1(c2cnn(C)c2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341924 KSLZTHZBKGRAHS-NZQKXSOJSA-N 438.411 2.651 0 1 IFAF CCC[C@]1(CC(=O)N[C@H]2CCOC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587745038 UICGSJAIESPDOH-CILWKZBWSA-N 427.314 2.940 0 1 IFAF c1cncc(-n2cnc3c(NCc4nc5ccccc5[nH]4)nc(N4CCOCC4)nc32)c1 1857640360 MRBCMMFFSDIHIK-UHFFFAOYSA-N 427.472 2.536 0 1 IFAF COc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN2CCc3ccccc32)cc1 2356298117 UXNPLFMIGAAHOB-HKBOAZHASA-N 441.597 2.747 0 1 IFAF CCOC(=O)[C@@H]1CCCN(C(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)C1 752904 CJHLUADBJBMDRT-OAHLLOKOSA-N 432.546 2.560 0 3 IFAF CC(C)C[C@H](NC(=O)c1nccs1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 198919399 NCJHTOWVHOJOML-ROUUACIJSA-N 428.558 2.595 0 3 IFAF CC(C)CN1C(=O)[C@]2(CC(=O)N(C)[C@H]2c2ccccc2)c2cc(-n3cc(CO)nn3)ccc21 203470363 BJYXFIUQKPGFAI-UKILVPOCSA-N 445.523 2.603 0 3 IFAF COc1ccc([C@H]2Cc3cc(OC)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 13650819 KZFQZROXVIZCGV-GGAORHGYSA-N 426.513 2.870 0 1 IFAF CC1CCN(Cc2ccc(NC(=O)c3noc4ncnc(N5CCOCC5)c34)cc2)CC1 20993675 BFXXKCGSJALLFA-UHFFFAOYSA-N 436.516 2.939 0 1 IFAF CN(C[C@@H](O)COc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1nc2ccccc2o1 34106743 RYKNFTVIRIANLP-RDTXWAMCSA-N 427.482 2.598 0 1 IFAF COc1cc2nc(N3CC[C@@H](NC(C)=O)C3)nc(NCCCOC(C)C)c2cc1OC 82129665 CHWUZJTWPOLGJJ-MRXNPFEDSA-N 431.537 2.589 0 1 IFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)C 95709240 YORPSFHRWLJIJM-MRUHUIDDSA-N 436.549 2.823 0 1 IFAF CC(=O)N1[C@H](C(=O)Nc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21 95881430 CIRAGUKJUQGHED-RLBLXZPPSA-N 433.508 2.564 0 1 IFAF O=C(Cc1ccccc1)O[C@H]1C=C[C@H](n2ccc(=O)n(Cc3cc(F)cc(F)c3)c2=O)C1 169324090 IQINZRGAIPRWBK-SFTDATJTSA-N 438.430 2.992 0 1 IFAF COc1ccccc1N1CCN(CCNC(=O)[C@H]2CCCN2C(=O)C2CCCCC2)CC1 206051524 HFBMMSGCHIAIHB-JOCHJYFZSA-N 442.604 2.505 0 1 IFAF in-vitro C[C@]1(Cc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)NC(=O)NC1=O 210828629 CLWXXGIYQYIMQC-OAQYLSRUSA-N 433.449 2.718 0 1 IFAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@]2(CS(=O)(=O)c3cc(C(F)(F)F)ccc32)N1 963227781 GXCBUKZTJBRTCC-PXNSSMCTSA-N 448.422 2.883 0 1 IFAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@]12CCCSC2 963687880 PKNKVYBOLLWJLF-SXWKCWPCSA-N 426.538 2.522 0 1 IFAF C=CC(=O)NC[C@H]1CCNc2c(C(N)=O)c(-c3ccc(OCc4ccccc4)cc3)nn21 1772575998 HFIYXAVVPFTRQQ-GOSISDBHSA-N 431.496 2.887 0 1 IFAF Cc1cccc2nc(-c3c(O)nc(N4CCOCC4)nc3N[C@H]3CCCNC3)sc12 1772626174 PVXHTBGHEDRSOO-AWEZNQCLSA-N 426.546 2.768 0 1 IFAF O=C(C[C@H]1CCNC[C@H]1Cc1cc(-c2ccccc2)on1)N1CCN(C2=CC=C[CH]N2)CC1 2356857304 LNQFYBSTLWNUJG-FGZHOGPDSA-N 446.575 2.807 0 1 IFAF Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2CCCC[C@H]2C)C1 250993121 PPZYXLPJPZNQIS-PILCLVJQSA-N 438.594 2.611 0 3 IFAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N2CCOCC2)c(OC)c1 4081115 JXRSNEQYKJGONJ-FYYLOGMGSA-N 439.512 2.720 0 1 IFAF O=S(=O)(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1ccc(Br)cc1 28523856 IVHLIDRSUFCKEE-RTBURBONSA-N 436.375 2.828 0 1 IFAF C#Cc1cccc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc3[nH]/c(=N/C(=O)OC)[nH]c3c2)c1 35861629 YUNGGCFGLSXIDG-VWLOTQADSA-N 438.443 2.998 0 1 IFAF COc1cc2nc(N3CCC[C@@H](C(N)=O)C3)nc(NCCCOC(C)C)c2cc1OC 82129117 NNNOVTVGSCDNIB-OAHLLOKOSA-N 431.537 2.576 0 1 IFAF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95731938 FYPIPCFJMPJNQJ-LZJOCLMNSA-N 444.576 2.920 0 1 IFAF CC(C)C1=C2[C@H]3CC[C@@H]4[C@@H](O)O[C@@H]5[C@H](O)CO[C@H]6O[C@H]([C@@H]4[C@@]65O)[C@@]3(C)CC[C@@]2(C)CC1 100776813 FTZQOXPOWUWXJV-NAKBINPKSA-N 434.573 2.746 0 1 IFAF endogenous,in-man CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1ccc(OCC(=O)N2CCCC2)cc1 103203302 XFWGTRNPDCKUIT-QFIPXVFZSA-N 442.512 2.659 0 1 IFAF O=C(Nc1ccc(C2=CCN(C(=O)[C@H]3COCCO3)CC2)cc1)N1Cc2ccncc2C1 165532938 LSXSNCQDNSNHPF-JOCHJYFZSA-N 434.496 2.660 0 1 IFAF CCCS(=O)(=O)N1CCC(c2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)CC1 586953198 RAKPDHVUPDJXSJ-UHFFFAOYSA-N 439.481 2.776 0 1 IFAF N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)c1nc2ccc(Sc3ccccc3)cc2[nH]1 587225451 OYISCSGGXWCUBX-HOCLYGCPSA-N 442.497 2.538 0 1 IFAF CCOC(=O)[C@]1(c2csc(NC=O)n2)N[C@H](C)Cc2ccc(F)c(Br)c21 587852178 KQOVQRPEGQXYGU-VVVCHXIZSA-N 442.310 2.954 0 1 IFAF O=C(CCN1C(=O)NC(=O)[C@@H]2CCCC[C@H]21)NC[C@](O)(Cc1ccccc1)c1ccccc1 618015693 VFFZOLBDRSFDBA-XLGIIRLISA-N 449.551 2.734 0 1 IFAF CCOC(=O)[C@@H]1Cc2c(nc(C)n2C)[C@]2(C1)N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962706964 HCUZCKXLFBUCCX-IUSZMWJPSA-N 435.446 2.743 0 1 IFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)C[C@@H]1c1ccccc1F 1772616177 ZYLWUTHWGSSCNN-LJQANCHMSA-N 435.496 2.575 0 1 IFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccn2)CC1)Nc1ccccc1 2356298296 OQFAONRWSRQWMJ-XPNTWCBSSA-N 434.588 2.736 0 1 IFAF CNC(=N)N[C@@H]1C=CCC[C@@H]1CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O 2356505088 QXFKHDQIMDPHDJ-PLACYPQZSA-N 447.576 2.875 0 1 IFAF CCCCN1C(=O)[C@H](CC(=O)NCc2cccs2)CC(C(=O)N2CCOCC2)=C1C 61921989 DUEYXPVFSICNEU-KRWDZBQOSA-N 433.574 2.536 0 3 IFAF C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)CCc1ccccc1 61927698 LJAPGBCIDYEDIH-OAQYLSRUSA-N 434.945 2.910 0 3 IFAF CCS(=O)(=O)CCC(=O)NCC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21 1535882 UNUFNTGDXWPZFI-UHFFFAOYSA-N 436.917 2.920 0 1 IFAF COCCNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2 2126767 KPZTUCJRCCNJQA-GOSISDBHSA-N 442.512 2.921 0 1 IFAF biogenic C[C@@H]1COCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12 40764235 GTFGMVIPJXVJOV-CYBMUJFWSA-N 446.916 2.945 0 1 IFAF C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CCC(F)(F)F)c1ccccc1 95884619 LOVSINJIWNBKBE-GROZNQBWSA-N 449.473 2.642 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2cc(-c3ccc(F)cc3)cn2)n1 210619718 NLFICLOBLPGDKD-NRFANRHFSA-N 447.474 2.862 0 1 IFAF COc1cc(C[C@H]2CO[C@H](c3cc(OC)c4c(c3)OCO4)[C@H]2CO)cc(OC)c1OC 238764160 MYTSWJPGENHNDP-CKJXQJPGSA-N 432.469 2.988 0 1 IFAF CO[C@H]1CCN(c2ncc(F)c(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)C1 261162210 RBBPNYXFYGYINZ-RYGJVYDSSA-N 443.523 2.696 0 1 IFAF Cc1ccc(C(=O)N2CCOC[C@H]2Cc2cc(-n3nccn3)ccc2C)c(-n2nccn2)c1 1772580262 QRQCKASOXSZLKU-OAQYLSRUSA-N 443.511 2.549 0 1 IFAF N[C@H]1CCCC[C@H]1Nc1nc(N2CCOCC2)nc(O)c1-c1nc2ccccc2s1 1772616910 INWXVUUYXJQYBV-UONOGXRCSA-N 426.546 2.977 0 1 IFAF CC(C)CC[C@H](NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2)cc1)C(N)=O 1857619420 DLOFWOGCYAVBKT-QFIPXVFZSA-N 447.539 2.822 0 1 IFAF CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@@H]1c1ccc(F)cc1F 1857647248 ZKNHSMSJLXGXSD-GOSISDBHSA-N 448.495 2.662 0 1 IFAF CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1)C(=O)NCCOC 100459922 LXNUZWHEMOKYNJ-AWEZNQCLSA-N 434.953 2.944 0 3 IFAF COC(=O)C1=C[C@H](O)[C@H](OC(C)=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C 13607521 MKTFCDSHCGDUDE-XMTZKCFKSA-N 432.469 2.712 0 1 IFAF O=C(Cc1cccs1)N[C@H]1C(=O)N2C(C(=O)O)=C(CSC3=CCC=CC3)CS[C@H]12 27759233 YXFGFDLYFPMKKC-QFBILLFUSA-N 448.591 2.996 0 1 IFAF COC(=O)[C@@H]1C[C@@]23C(=O)[C@@H]4C[C@H]5N(C[C@H]4C)C[C@@H](CCC4=C2[C@@H]1CC4)[C@]53COC(C)=O 48999363 AKKGRTXQCJCVRL-LELLFQNPSA-N 427.541 2.755 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82198946 CNMHDVBGDWBYQP-IMRHEYAYSA-N 442.556 2.847 0 1 IFAF CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21 95892169 JITNZFCIXRRHJK-SUMDDJOVSA-N 431.489 2.606 0 1 IFAF Cc1cc(-c2nnn(C[C@H]3CC[C@H](C(=O)O)CC3)n2)cc(C(=O)NCc2ccccc2)n1 100097978 KRIHEVNEOOHLQA-HDICACEKSA-N 434.500 2.865 0 1 IFAF O=C(O)[C@]1(OCc2ccc(-c3ccccc3C(F)(F)F)cc2)C[C@@H](O)[C@@H](O)[C@H](O)C1 101042401 LBJHQBYLFUFPAN-MLYOOKFZSA-N 426.387 2.589 0 1 IFAF CN1C(=O)[C@@]2(N=C1N)c1cc(Br)ccc1OC21CCC(OC(F)F)CC1 169700475 VEMKSWQLZBRLCK-HDWNGQBPSA-N 430.249 2.744 0 1 IFAF C[C@@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1 221303987 UZGLLJQDQDOFFE-MRXNPFEDSA-N 446.559 2.771 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(Br)c3[nH]2)[C@@H](C)O)cc1 586939541 VXRFBZSBWLBBRY-BMIGLBTASA-N 440.319 2.734 0 1 IFAF COC(=O)C(=O)C[C@]1(c2cnn(C)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341923 KSLZTHZBKGRAHS-NFBKMPQASA-N 438.411 2.651 0 1 IFAF CCOC(=O)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587392467 AHWPULHSEKTYBO-IQMFZBJNSA-N 446.500 2.670 0 1 IFAF COc1cc2c3c(c1)O[C@@](CNC(=O)CCC(=O)O)(c1ccccc1Cl)[C@@H](C2)C3=O 587422782 ZXGNJFSJVWJNJN-NYHFZMIOSA-N 429.856 2.973 0 1 IFAF CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587760228 JVCRTYYAXKXRLW-NXPJVHOHSA-N 427.314 2.748 0 1 IFAF CCOC(=O)[C@@]1(c2csc(NC=O)n2)N[C@H](C)Cc2cc(Br)c(F)cc21 587850308 DLYVQBPCIMYJFW-VVVCHXIZSA-N 442.310 2.954 0 1 IFAF Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1[C@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962893926 GMPKXFCOXIBIOA-UUOWRZLLSA-N 432.407 2.541 0 1 IFAF COc1cc([C@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)ccc1OCC(=O)O 962966692 MYKOCKJCHJXTGP-XCLFUZPHSA-N 441.814 2.953 0 1 IFAF Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCNC2)c1-c1nc2cc(F)ccc2s1 1772589376 JTZCKJGJLGOYQM-CYBMUJFWSA-N 430.509 2.599 0 1 IFAF Oc1nc(N2CCOCC2)nc(N[C@H]2CCCCNC2)c1-c1nc2ccccc2s1 1772622183 OMJQTFKNPURBLE-AWEZNQCLSA-N 426.546 2.850 0 1 IFAF CC(C)CN1C(=S)N(Cc2ccc(-c3ccccn3)cc2)[C@@H]2[C@H]3OC(=O)[C@@H](C[C@@H]3O)[C@H]21 2356520521 PCRSFXCYCLILHO-OCVXTVMPSA-N 437.565 2.851 0 1 IFAF O=C(C[C@@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1ccncc1 11817567 LQQLMWMWYVSGLT-XMMPIXPASA-N 444.535 2.923 0 3 IFAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)CCN1C(=O)c1cccc(F)c1 61903661 SIOHRSNHULZOEF-GOSISDBHSA-N 444.406 2.954 0 3 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)Cc1ccccc1Cl 61904278 JEQYVIUPLLCBCH-IBGZPJMESA-N 442.871 2.657 0 3 IFAF C[C@H]1C[C@]2(C[C@@](C)(C(=O)CSc3nc(-c4ccccc4Cl)n[nH]3)OC2=O)C(=O)O1 4196776 FTZRUURQZZDBSC-GJPSWQHZSA-N 435.889 2.814 0 1 IFAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@@H]2C1)c1cnccn1 4222226 BYQDCPBPSIZZSB-KSSFIOAISA-N 433.493 2.560 0 1 IFAF biogenic CCCOc1ncc(C(C)=O)cc1-c1nc(O)c2nn(Cc3nccn3C)c(CC)c2n1 14955552 SKPWBUIUFSHXIX-UHFFFAOYSA-N 435.488 2.930 0 1 IFAF COCC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OCCN(C)C)(C2)[C@@H]13 26647327 NLVQALDWFSJMGA-WBEAWWQJSA-N 425.573 2.814 0 1 IFAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCOCCc3ccccc3)c2s1 34894742 FMJYIEYLOQSTQE-IBGZPJMESA-N 432.542 2.584 0 1 IFAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1 40894061 VOIBPIUMDBLMON-UHFFFAOYSA-N 437.880 2.625 0 1 IFAF CNC(=O)[C@@H]1Cc2c([nH]c3c(C)cccc23)[C@@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 45323158 NHJHKSZFYRFJIO-HRAATJIYSA-N 444.413 2.831 0 1 IFAF Cc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2ccccc2)n1 45354560 NGSHRTUKGSZFAB-UHFFFAOYSA-N 428.452 2.720 0 1 IFAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@H]34)cc2)c1 95795830 XIXMFKYZMQAWHS-VDKIKQQVSA-N 443.503 2.569 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21 95892149 FHKFRFOBLHJQGZ-QRTARXTBSA-N 430.482 2.856 0 1 IFAF CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C(=O)CO)C3)ccc1-2 96269654 VSWRDKQCEURVSQ-UHFFFAOYSA-N 425.514 2.503 0 1 IFAF CCCOC(=O)CCCN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1 103221010 LHBKGLQNOMYUFH-UHFFFAOYSA-N 439.944 2.941 0 1 IFAF O=C(Nc1ccc(O)cc1)[C@@H]1CCN(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1 148751018 CQNXRFKXUWYTAR-QGZVFWFLSA-N 442.947 2.655 0 1 IFAF CN[C@@H](C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)Nc1cccc2ccccc12)C(C)C)C(C)C 169355196 ZLKBWOYLJUESSU-ZLGUVYLKSA-N 426.561 2.668 0 1 IFAF CCn1nc(OC[C@H]2C[C@@H]2c2ccc(OC)cn2)cc(NCc2nnc(C)s2)c1=O 221926360 DOFFCXMIOJDTQA-HIFRSBDPSA-N 428.518 2.621 0 1 IFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@]13N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c13)N2C 963173522 LOGSNWMNOAAJAH-SEPHKXMZSA-N 446.853 2.809 0 1 IFAF O=S(=O)(Nc1cccc(-c2cn(-c3ccccc3Cl)nn2)c1)c1cnc(O)nc1O 1857559318 YDABBHDQJDZGJQ-UHFFFAOYSA-N 444.860 2.590 0 1 IFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](n2cc(CNc3ccccc3)nn2)[C@H]1NC(C)=O 1857611560 VXMMQKJTIVWKLC-BHDDXSALSA-N 441.532 2.925 0 1 IFAF COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2n1COC(=O)CCC(=O)O 1857644752 YHKDRKDNQBVJQL-UHFFFAOYSA-N 425.397 2.811 0 1 IFAF COc1ccc2c(c1)CCc1c(C(=O)N[C@@H](Cn3ccnc3)C(=O)OCC(C)C)noc1-2 1857755816 IXMDOEFZSIJGMO-IBGZPJMESA-N 438.484 2.643 0 1 IFAF CO[C@@H]1NC(=O)c2cc(O)c3c(c21)O[C@]1(C3)[C@H](C)CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@@]21C 3809584 XWOBYGVFHSMINH-LFTKEJNUSA-N 431.529 2.658 0 1 IFAF CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2nccs2)ccc1O 26830068 FEAIEGLSRLTACR-MJGOQNOKSA-N 433.555 2.827 0 1 IFAF CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc21 29056567 XCXPBKCUKHGLIE-UHFFFAOYSA-N 447.421 2.829 0 1 IFAF CC(=O)OCC(=O)O/C(=C1\C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 29477333 OPJLPCPGLZUFEG-NXVVXOECSA-N 438.820 2.941 0 1 IFAF CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc2ccccc12)C(C)C 64708251 VDIBIPHTPTVXHO-FKBYEOEOSA-N 438.572 2.893 0 1 IFAF O=c1nc(N(Cc2cccc3ccccc23)C[C@H](O)C(F)(F)F)cc(N2CCOCC2)[nH]1 95557152 MXWJAQNSLIHCBU-SFHVURJKSA-N 448.445 2.690 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2 95726149 GHPDCTDSYMTGDH-UMVXZRMNSA-N 438.528 2.502 0 1 IFAF CCCNC(=O)N1CC2(CN(C(=O)C3CCC3)C2)c2c([nH]c3cc(OC)ccc23)[C@H]1CO 95793725 SOUZDNCWMNNXEH-LJQANCHMSA-N 440.544 2.525 0 1 IFAF O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1 95907123 VKLUEJXQBKWDCF-SLFFLAALSA-N 446.935 2.514 0 1 IFAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)N1CCC(C)CC1 101617934 JFCCKXJYEFCXHV-ZMESVYRVSA-N 436.505 2.522 0 1 IFAF CCc1ccc(-n2c(SCC(=O)NC[C@H]3CCCO3)nc3nnc(C)c-3c2N)cc1 103622973 OGGHHBVUDGXJBM-MRXNPFEDSA-N 426.546 2.607 0 1 IFAF C[C@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 169291899 KLPPCDHCQOJYKU-LOGHNMBFSA-N 437.584 2.825 0 1 IFAF CCOC(=O)[C@@H]1C(=O)C[C@@](C)(O)[C@@H](C(=O)OCC)[C@@H]1c1ccc(Br)cc1 169293891 NTNFVQUAJMSDFP-YKTARERQSA-N 427.291 2.615 0 1 IFAF COCCOc1ccc2c(c1)[C@]1(N=C(N)N(C3CCC3)C1=O)C1(CCC(OC)CC1)C2 169700468 QMAYKXLGRARHFK-FXLJNVFASA-N 427.545 2.748 0 1 IFAF CC=C(C)C(=O)O[C@@H](C)[C@H]1CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C 2356466628 NVGOQZSLHLXOFV-WCUJMWCJSA-N 448.600 2.881 0 1 IFAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@@H]23)cc1 2356816304 CZVATLHQTVGMBN-CUDHKJQZSA-N 437.456 2.514 0 1 IFAF COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5ccco5)n4)CO[C@@H]23)cc1 2356839452 LUOUZNWGLBQACD-AFYVEPGGSA-N 438.440 2.941 0 1 IFAF COc1cccc(CS(=O)(=O)c2nnnn2-c2ccc(F)cc2Br)c1 13815236 DNNSITSIBKCHMK-UHFFFAOYSA-N 427.255 2.546 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C[C@H]23)CC1 28771121 YNJVCNKZQNAPMV-DTUDWBBSSA-N 435.568 2.651 0 1 IFAF O=C1N[C@H]2CCN(S(=O)(=O)c3ccc4ccccc4c3)[C@H]2C(=O)N1c1ccc(F)cc1 36366266 BYRDZHNMICZJSX-VQTJNVASSA-N 439.468 2.867 0 1 IFAF biogenic O=C1Nc2ncc(/C=C/C(=O)N3CCC(COc4ccc(F)cc4)CC3)cc2C[C@@H]1CO 169707531 FHLCDKAROOLURZ-OVMNBAEASA-N 439.487 2.655 0 1 IFAF COC[C@H](C)N(C)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 261186982 XTFKANVBFDHILZ-XGHQBKJUSA-N 427.549 2.803 0 1 IFAF C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)cc2c1ncn2CS(C)(=O)=O 299823656 SDTITDFDVMHDCX-CQSZACIVSA-N 425.514 2.807 0 1 IFAF O=S(=O)(NCc1nc2cc(Br)cc(F)c2[nH]1)c1ccc2c(c1)OCCO2 586941620 LMYGXTOUQCFNRY-UHFFFAOYSA-N 442.266 2.714 0 1 IFAF COc1cccc(Cn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cncnc2)C4)c1 1772655259 PGVUCMZQVOWYQL-QGZVFWFLSA-N 433.537 2.952 0 1 IFAF CCOC(=O)[C@]1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3OC)cc2)C(=O)O)CCCO1 13442304 LHDSVLWAOHWRLU-YADARESESA-N 441.480 2.586 0 1 IFAF COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(=O)O)cc4)CC3)c2cc1OC 13474789 GVGODJHCCDANKD-UHFFFAOYSA-N 437.456 2.699 0 1 IFAF Cc1c(C(=O)NCC(C)(C)N2CCOCC2)cnn1-c1ncc2c(n1)-c1ccccc1CC2 20255088 XXKOHLFLHUEADK-UHFFFAOYSA-N 446.555 2.577 0 1 IFAF CC(C)[C@@H](NS(=O)(=O)c1ccc2c(c1)oc1ccc(N3CCOC3=O)cc12)C(=O)O 43014503 FWPVXLYOKAOERT-GOSISDBHSA-N 432.454 2.930 0 1 IFAF COc1cccc(CNC(=O)C2CCN(c3ncccc3-c3noc(C)n3)CC2)c1OC 65227541 KSYBTRAVZXSEBI-UHFFFAOYSA-N 437.500 2.990 0 1 IFAF CC(C)C1=C2[C@@H]3CC=C(CO)[C@H]4O[C@@H]5[C@H](OC[C@@H](O)[C@H]5O)O[C@@H]4[C@]3(C)CC[C@]2(C)CC1 85729684 DMPGFSQMXITJPT-VJNNISDNSA-N 434.573 2.709 0 1 IFAF in-man O=C(N[C@@H]1CNC(=O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F 95583206 OBRIVOPVLAXDPM-JOCHJYFZSA-N 442.450 2.868 0 1 IFAF O=C(C[C@@H]1C=C[C@@H](NC(=O)CC2CC2)[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95675275 RLBPWNWBWPNMOA-RBZQAINGSA-N 434.536 2.961 0 1 IFAF O=C(c1ccncc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO 95798163 KMROYMYNBGOWDL-AOHZBQACSA-N 431.467 2.699 0 1 IFAF CO[C@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)C/C=C/[C@@H]1C 169294355 RFULMJQZKAYMPR-CGSDOOOUSA-N 427.563 2.504 0 1 IFAF C[C@H]1CCN(C(=O)[C@H]2CCN(Cc3ccccc3)C2=O)C[C@@H]1N(C)c1ncnc2[nH]ccc12 169306969 CKODHKNZMAPUTK-YYWHXJBOSA-N 446.555 2.680 0 1 IFAF CNC(=O)c1c(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)cnn1CC1CC1 169701661 IDLOSUBTXSDUEA-UHFFFAOYSA-N 432.488 2.711 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3ccccc3)sc2N)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 216889706 LRVMDZBBGDDMIM-NFAWXSAZSA-N 430.509 2.895 0 1 IFAF O=C(NCCN1C[C@H]2C[C@H](n3c(=O)[nH]c4ccccc43)C[C@H]2C1)c1ccc(F)c(F)c1 299836274 NBFIGLOBSRAMFW-FVQHAEBGSA-N 426.467 2.921 0 1 IFAF CN1CCC[C@@H]1COC(=O)[C@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 299883578 ROJNABWSAVJXQA-SJLPKXTDSA-N 444.513 2.960 0 1 IFAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2c[nH]c(=N)[nH]c-2n1 587217262 BTSWJHBSGZEUJB-AWEZNQCLSA-N 426.477 2.806 0 1 IFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(OC)c(C[S@@](=O)CC(=O)O)c1)[C@@H](C2)C3=O 587448887 MNPOKAWAQZLIFT-TVUWKHJISA-N 430.478 2.700 0 1 IFAF C=CS(=O)(=O)N[C@H]1CCCN(C(=O)COc2ccc(OCc3ccccc3)cc2)C1 621485770 KQRLYIQHLDEDRN-IBGZPJMESA-N 430.526 2.698 0 1 IFAF Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(Cl)cc4)nn3)[C@H]2O)cc1 1772607323 BDFSMWRYSDPYIG-IFLJBQAJSA-N 447.944 2.679 0 1 IFAF CN(C)CCN(C[C@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc(O)cc1O 1857773473 JIMXOYVPKCLRPG-IBGZPJMESA-N 437.584 2.981 0 1 IFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccn3)[C@H](O)[C@@H]2[C@@H]1C 2356319948 WFZNLLDUSYTMNI-FBWXYLTKSA-N 445.604 2.679 0 1 IFAF COc1ccc(CNC(=O)[C@@H]2CCC[C@H](NCc3c(C)noc3C)CN(C)C(=O)C2)cc1 2356336365 JWTAJAJSQLGYBE-UXHICEINSA-N 442.560 2.723 0 1 IFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccn2)CC1)Nc1ccsc1 2356533468 GOVXHNZQNSCERO-SBHAEUEKSA-N 440.617 2.797 0 1 IFAF O=C(COC(=O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1 971911 HMOOHAJODBTTHZ-NJRJFZHGSA-N 429.472 2.831 0 1 IFAF 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DGGBTHMYYVCKJG-IBGZPJMESA-N 430.258 2.798 0 1 IFAF CCCc1c(O)ccc2c1O[C@@]1(CC(=O)NCC13CN(C(=O)OC(C)(C)C)C3)CC2=O 587474808 JZNBJAIFNBLTKP-HSZRJFAPSA-N 430.501 2.806 0 1 IFAF O=C(O)Cn1nc(Cc2ccccc2S(=O)(=O)c2ccccc2)c2ccccc2c1=O 653717869 ROPUTRMOLQUJAU-UHFFFAOYSA-N 434.473 2.905 0 1 IFAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@]2(CS(=O)(=O)c3cc(C(F)(F)F)ccc32)N1 963227782 GXCBUKZTJBRTCC-XLIONFOSSA-N 448.422 2.883 0 1 IFAF CC[C@@H](C(=O)N[C@H]1CC(=O)Nc2c1c(C)nn2-c1ncnc2[nH]cnc12)c1ccccc1 1772590424 JHVBTXMRMLZZNB-CABCVRRESA-N 430.472 2.540 0 1 IFAF O=C(CCNC1CC(O)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857590626 MLAJDAXQFVALTR-UHFFFAOYSA-N 429.571 2.507 0 1 IFAF CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C(N)=O)cc5)cnc4cn3)cc2)CC1 1857646602 TWYKNRDHNFNBDF-UHFFFAOYSA-N 440.507 2.550 0 1 IFAF COC(=O)[C@]1(C)C2=C(CC[C@H]1O)[C@@]1(C[C@@H](c3ccoc3)OC1=O)[C@H](C)C[C@@H]2OC(C)=O 1911573604 WFOZOJQFTLJPKS-BOKQTPENSA-N 432.469 2.856 0 1 IFAF O=C(c1ccc(F)cc1)c1cccc(/C=c2\nc(O)/c(=C/c3nc[nH]c3C3CC3)nc2O)c1 1911574035 JHJLQOCBZQZJFV-ACXSEBCSSA-N 442.450 2.516 0 1 IFAF COc1ccc(CN[C@@H]2C[C@H](O)[C@H](CO)[C@@H]2Cc2ccnc(-c3ccccc3F)n2)cc1 2356735613 NDJLPVDDWVOGJZ-SCDRESIJSA-N 437.515 2.982 0 1 IFAF C[C@@H]1OC(=O)c2c(O)cc3c(c2[C@@H]1O)C[C@@H]1[C@]2(C)C=C[C@H](O)C(C)(C)[C@@H]2C[C@@H](O)[C@]1(C)O3 2356791673 IVRPGEXHLDGDDF-XHLOXYPRSA-N 444.524 2.638 0 1 IFAF O=C1C[C@@H](CN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)C(c2ccccc2)=NN1 28701597 CCMZORNFIBAFSX-NRFANRHFSA-N 436.531 2.947 0 1 IFAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccc(F)cc2)CC1)c1ccco1 43527381 QSGBGSNKJGUTTI-XQBPLPMBSA-N 426.536 2.681 0 1 IFAF biogenic O=c1n(C[C@H](O)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1 53229086 DTAPURRKADLRKH-YHELAOLJSA-N 425.573 2.619 0 1 IFAF NS(=O)(=O)c1ccc(CN2C(=O)c3ccccc3[C@@]2(O)c2ccc(Cl)cc2)cc1 66102145 WFQKXJXPGWNYAI-NRFANRHFSA-N 428.897 2.837 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)NCc3ccccc3N)cs2)c1 82082942 RXSWZHHFSAZXLR-ZDUSSCGKSA-N 440.525 2.844 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CN(CC2CC2)C1 95666471 LEOWFCAPXLSUCA-FQEVSTJZSA-N 426.561 2.617 0 1 IFAF O=C(NC1CCCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95797590 JHLLNRPLECHPJE-CQOQZXRMSA-N 434.540 2.762 0 1 IFAF O=C(NC1CCCC1)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1 95866710 RMEMMZYCLUDOSQ-VLYJIQRVSA-N 447.579 2.948 0 1 IFAF CC1(C)CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 114184743 MUYMDNNBTSAMKL-HNNXBMFYSA-N 437.548 2.786 0 1 IFAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@@](O)(Cn5cncn5)C4)cc23)ccn1 200819903 OHAWTTBQBDLXCC-JPYJTQIMSA-N 431.500 2.629 0 1 IFAF CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C(F)F)CCC3)cc1 206121303 PAKAFMZJDDOXDD-ZXGKGEBGSA-N 448.506 2.781 0 1 IFAF Cc1cc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)on1 261098291 FUAJGUYRNZZDBH-WGSAOQKQSA-N 439.560 2.814 0 1 IFAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1 586973705 QVGMMFMJQPVVOC-KRWDZBQOSA-N 432.571 2.924 0 1 IFAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)cc12 587038316 QLLKCGXIIVERIY-LLVKDONJSA-N 446.558 2.561 0 1 IFAF FC(F)(F)c1nn(CCc2nc3ccc(-n4cnnn4)cc3[nH]2)cc1Br 587119046 UPGZCPLPABUNAC-UHFFFAOYSA-N 427.188 2.759 0 1 IFAF Cc1nn(C)c(C)c1[C@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587584012 YFDPYRISTBTBRU-RDGATRHJSA-N 449.507 2.932 0 1 IFAF CCCCN(C)C(=O)CCCCN1C(=O)[C@@H]2C[C@H](OCC)[C@H](OCC)C[C@@H]2NC1=S 618016413 METVUKRHKZGDKP-YDZRNGNQSA-N 441.638 2.721 0 1 IFAF CCC(=O)[C@@H]1C(=O)OC(C)=C[C@@]12c1scnc1C[C@H](C(=O)O)N2C(=O)OC(C)(C)C 963152340 UHQPYOYCWRKDLJ-ZGLRSVDFSA-N 436.486 2.641 0 1 IFAF Cc1cc2c(cc1O)[C@H](c1c(Br)cccc1N1CCOCC1)N[C@H](C(=O)O)C2 963527629 PUEUSKRYCAVEQL-OXJNMPFZSA-N 447.329 2.988 0 1 IFAF NC(=O)c1c(F)ccc(OC[C@H]2COc3ccc(I)cc3O2)c1F 1772623058 MXROKUANXUBPGQ-SECBINFHSA-N 447.175 2.887 0 1 IFAF CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(CCc1ccccc1)c(=O)n2CCOC 1857550506 ZXHOSMAENQERME-UHFFFAOYSA-N 443.569 2.904 0 1 IFAF COc1cc([C@H]2CC(c3c(C)n(O)c4ccc(C)cc4[n+]3=O)=NN2)cc(OC)c1OC 1857653670 IJFRNDPTGWSNDV-OAHLLOKOSA-N 425.465 2.874 0 1 IFAF COc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5ccco5)n4)CO[C@@H]23)c1 2356646672 LUAHOHAEHNWIIS-AFYVEPGGSA-N 438.440 2.941 0 1 IFAF OC[C@@H]1CN(Cc2ccco2)C[C@H](n2cnc3c(NCc4ccc(F)cc4)ncnc32)O1 61904528 NLWPJEVBQCPPGJ-RBUKOAKNSA-N 438.463 2.562 0 3 IFAF Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@]1(C)C(=O)NS(=O)(=O)c1ccccc1 61925604 PRQDCPJYEPUUTL-GOSISDBHSA-N 441.431 2.519 0 3 IFAF CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@H]1O 13819135 DOIAAMNEXGWYFQ-IUKKYPGJSA-N 444.553 2.603 0 1 IFAF CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N[C@H]3CCC[C@H](C)[C@H]3C)cc2C[C@@H]1C 15936328 NTCKEVVPLWFMCB-MFCZKXCZSA-N 435.590 2.593 0 1 IFAF Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](CC[S@@](C)=O)C(=O)O)c(C)c3cc2c1C 15954525 VYOSUBZIMCLPMT-INZIPBBXSA-N 447.509 2.735 0 1 IFAF biogenic CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@](O)(CN)C2 27319044 DKSALKIFWFBTCZ-VEXUSMLFSA-N 430.614 2.893 0 1 IFAF c1cc2[nH]c(CCc3nc4ccc(N5CCOCC5)cc4[nH]3)nc2cc1N1CCOCC1 29471174 WMIYFWZVURGBNO-UHFFFAOYSA-N 432.528 2.898 0 1 IFAF COc1ccccc1N1CCN([C@H](C)CCN2C(=O)N[C@@H]3c4ccccc4N[C@@H]3C2=O)CC1 40979154 VQVKAYGUPIBMRC-ZQMYSKGWSA-N 449.555 2.683 0 1 IFAF CCCCCn1cc(CN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1 64394281 PAAREALBFARKGJ-JOCHJYFZSA-N 445.518 2.890 0 1 IFAF Cc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2Cl)n[nH]1 66100329 WTMZMIXYYDZHKB-NSHDSACASA-N 433.879 2.844 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C 95688181 WSRPYHZBDDQXRH-DMPWYTOCSA-N 445.560 2.778 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95859314 KNOZLDDBSFHVTH-ZSDSOXJFSA-N 444.507 2.909 0 1 IFAF O=C(NC1CCCC1)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1 95879245 NIRJUEGNANGTPL-IQFVJIFQSA-N 437.584 2.848 0 1 IFAF Cc1ccc(Cc2nc(-c3ccc(CC[C@](N)(CO)COP(=O)(O)O)cc3)co2)cc1 299834486 JJWUZQCFSYPLRY-QFIPXVFZSA-N 446.440 2.973 0 1 IFAF COC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2 474609611 RELYTUGZZNYKPH-QMMMGPOBSA-N 445.328 2.957 0 1 IFAF O=C(O)Cn1cc(I)c(-c2nc3c(Cl)nc(Cl)cc3[nH]2)n1 587186549 XTKQAMHOKOKMLI-UHFFFAOYSA-N 438.012 2.817 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C2C(=O)CC(C)(C(=O)O)CC2=O)N1 587827026 MSSBDERHNVFKPU-ALIAHLAWSA-N 426.282 2.977 0 1 IFAF C[C@]1(O)CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2)C1 653718546 ZJUPVLQHLOIMEV-DEOSSOPVSA-N 434.496 2.597 0 1 IFAF Cc1ccc(-c2noc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@H]4[C@@H](C)O)n3)n2)cc1F 1772654986 SNSAPFWSGVJLEA-RWSFTLGLSA-N 446.414 2.992 0 1 IFAF COC(=O)C1=C(CO[C@H]2CCOC2)NC(c2nccs2)=N[C@]1(C)c1ccc(F)cc1 1857617863 FIBZYWKZAVWEQZ-YCRPNKLZSA-N 431.489 2.780 0 1 IFAF CCc1cc(C(=O)N[C@@H](CC2CCCCC2)C(=O)NCc2ccccc2CC(N)=O)on1 1911573661 ATRFWIJGQBRSKZ-FQEVSTJZSA-N 440.544 2.650 0 1 IFAF COC(=O)c1ccc2nc(CO[C@H]3CN(Cc4ccc5c(c4)OCO5)C[C@@H]3F)[nH]c2c1 2356378588 QFXKLXKIRNITRU-YWZLYKJASA-N 427.432 2.817 0 1 IFAF COc1ccc(OC)c(NC(=O)N2CCC[C@H](CNS(=O)(=O)c3cccs3)C2)c1 11842683 HLVSSVRNJUXEJW-CQSZACIVSA-N 439.559 2.988 0 3 IFAF CC(C)N(C)c1ncnc2c1ncn2[C@H]1CN(Cc2ccc(Cl)cc2)C[C@@H](CO)O1 61902552 CIRPYXQKTFNWIR-ZWKOTPCHSA-N 430.940 2.716 0 3 IFAF O=c1cnn(-c2ccc(Oc3ccc(I)cc3)c(Cl)c2)c(=O)[nH]1 29552045 TVBFQMBZBBKEJX-UHFFFAOYSA-N 441.612 2.971 0 1 IFAF CN1CCN(c2ccc(Nc3ncc4ccc(-c5ccccc5C(N)=O)n4n3)cc2)CC1 72178880 AEDAFPKEIJOTMX-UHFFFAOYSA-N 427.512 2.991 0 1 IFAF CS(=O)(=O)c1ccc(-c2cccn3nc(Cc4cccc(S(C)(=O)=O)c4)nc23)cc1 96169636 YPKJMVPNWFJOQY-UHFFFAOYSA-N 441.534 2.794 0 1 IFAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccnc2n1Cc1ccccc1 101006311 HNWWRJPHLDUXDN-UHFFFAOYSA-N 432.461 2.711 0 1 IFAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CC[C@H](CO)C3)c2O)c(=O)c1=O)c1ccccc1 101278166 DFSBTODHIYEXSA-MAUKXSAKSA-N 449.507 2.749 0 1 IFAF Cn1cnc(S(=O)(=O)NCCOc2cccc([C@H](CN)Cc3cccc(Cl)c3)c2)c1 114260366 LMEZXEOCQVSTPY-SFHVURJKSA-N 448.976 2.716 0 1 IFAF CS(=O)(=O)c1ccc(-c2cnc3ccc(-c4cccc(S(C)(=O)=O)c4)nn23)cc1 169306660 JDMXXVFQJAZOTB-UHFFFAOYSA-N 427.507 2.870 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3c(Cl)ccnc3[nH]2)C(C)C)cc1 586933211 NLICTNGVNKMXAS-INIZCTEOSA-N 435.937 2.923 0 1 IFAF CCO[C@@H](C)c1nc(C)c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)s1 587014780 QSMUUEAGLXIAOU-HNNXBMFYSA-N 443.573 2.842 0 1 IFAF Cc1csc([C@](O)(Cc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)C(F)(F)F)n1 587094095 JQWWCTQTFAVRFB-OAHLLOKOSA-N 434.465 2.571 0 1 IFAF C[C@@H](F)[C@H](N)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587125629 SVPSBAAVGDGTRA-YGRLFVJLSA-N 435.442 2.844 0 1 IFAF CCS(=O)(=O)c1ccc2nc([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2c1 587207811 WSXFIABYMHLIDK-QGZVFWFLSA-N 431.470 2.799 0 1 IFAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)cc1 587228943 UILYFSIEWCCLGU-UHFFFAOYSA-N 448.483 2.817 0 1 IFAF O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(CC=CI)c1ccccc1 1857555608 MMUQVFDMUDOFSH-FUHWJXTLSA-N 427.282 2.850 0 1 IFAF COc1cc(O)c2c(c1C)[C@@H](C)[C@@](O)(COC(=O)c1c(O)cc(O)c(C)c1C)OC2=O 2356334989 REUACJUQRKZNRP-VERVWZFWSA-N 432.425 2.557 0 1 IFAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(F)c(F)c1 198622825 SVMWOQXSKDCYPE-LEWJYISDSA-N 441.478 2.877 0 3 IFAF NC(=O)CCCCCN1C(=O)[C@H](CCOc2ccccc2CC(=O)O)Oc2ccccc21 12358393 OAFBFGLRYISABR-NRFANRHFSA-N 440.496 2.923 0 1 IFAF Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@H](O)CN 33989793 YZDZFELRGNTLSQ-QGZVFWFLSA-N 434.968 2.647 0 1 IFAF COc1cccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@H](C)CN3)c1 82210910 LRIRJGDDBOOYOY-CYBMUJFWSA-N 427.530 2.625 0 1 IFAF CN(C)C(=O)[C@H]1Cc2ccccc2N1C(=O)CCN1CCN(C2CCCCCC2)CC1 84726343 YVVNIQVPRJNGBM-HSZRJFAPSA-N 426.605 2.763 0 1 IFAF Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)(C)NS(C)(=O)=O)nnc2c1 84732973 GLBGHBRMBGOVTM-UHFFFAOYSA-N 445.520 2.520 0 1 IFAF CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(-c3nccc(=O)[nH]3)c2)cc1 96273784 MBDMOOWXMYBAHP-AWEZNQCLSA-N 430.482 2.782 0 1 IFAF Cc1c(N)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1 115495039 JZADLEPITNIZQD-OAQYLSRUSA-N 432.528 2.526 0 1 IFAF N[C@H]1CCN(c2ccc(N3C[C@@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2F)C1 144586861 CHWLKSLEUUHXEB-WCQYABFASA-N 438.912 2.833 0 1 IFAF CSc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NS(C)(=O)=O)ccc2CC3)cc1 150267508 KOCKLTRUNLHTQZ-UHFFFAOYSA-N 428.539 2.830 0 1 IFAF COc1cc(OC)nc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)n1 169707983 MCTUITKRKFAUCJ-UHFFFAOYSA-N 447.455 2.698 0 1 IFAF CCC(=O)N[C@@H]1C[C@@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12 202830087 PMCLLUCMPAMXHP-YIVKGZRPSA-N 435.402 2.529 0 1 IFAF Cn1cc(-c2cc3c(-c4cccc(N5CC[C@@](N)(C(F)(F)F)C5)n4)n[nH]c3cn2)cn1 205262263 JYVYFFTYRRBLNY-IBGZPJMESA-N 428.422 2.890 0 1 IFAF N#Cc1c(N)ncnc1N1CCC(c2nc(-c3ccccc3)cn2CCN2CCC2)CC1 218692386 GIIXJDCFQJQOJU-UHFFFAOYSA-N 428.544 2.884 0 1 IFAF O=C([C@@H]1CCCN(c2ccc3[nH]c(-c4cccc(C5(O)CC5)n4)nc3n2)C1)N1CCCC1 221404472 JNMXYXZZGNUZQB-MRXNPFEDSA-N 432.528 2.840 0 1 IFAF NS(=O)(=O)c1c[nH]c(-c2nc3cc(Br)c(OC(F)(F)F)cc3[nH]2)c1 586930025 MCTJTMUZGWEDOU-UHFFFAOYSA-N 425.186 2.867 0 1 IFAF CNS(=O)(=O)NCc1nc2cccc(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)c2[nH]1 586942356 KKNUNNDPZHUSKJ-UHFFFAOYSA-N 445.398 2.527 0 1 IFAF CCOC(=O)Cn1cc([C@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)nn1 587344175 WDFXFXVMABBRNN-IRLDBZIGSA-N 425.416 2.960 0 1 IFAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2sc(N3CCOCC3)nc2Cl)N1 963225378 JYIFWRDFWWXILA-HZPDHXFCSA-N 430.917 2.870 0 1 IFAF COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@]21NC(=N)N(CC(N)(F)F)C1=O 1772602327 XXSIMBMDYZVQKH-YBHUKKOHSA-N 448.514 2.720 0 1 IFAF Cn1cc2c(nc(=NCCCCCNC(=O)OC(C)(C)C)n3nc(-c4ccco4)nc23)[nH]1 1857583325 RPFPWIKYZINHAA-UHFFFAOYSA-N 440.508 2.800 0 1 IFAF Cc1c(C(=O)NCc2ccco2)sc2ncn(CC(=O)N3CCCC[C@@H]3C)c(=O)c12 2922540 HISXNMHOTUEFQC-ZDUSSCGKSA-N 428.514 2.690 0 1 IFAF O=C1CC[C@@](CCC(=O)N2CCC[C@@H]2c2n[nH]c(=O)[nH]2)(Cc2ccc3ccccc3c2)N1 12052421 RNLWVDCMNPQGQK-NTKDMRAZSA-N 433.512 2.586 0 1 IFAF COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2ccc(-c4ccco4)c(=O)n2C3)cc1 25235635 HTCOMHIBIMPSLH-CVEARBPZSA-N 426.494 2.925 0 1 IFAF biogenic C[C@@H](O)CN(C)Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1 28901648 SHTWNFWCUXHAJL-CYBMUJFWSA-N 433.961 2.996 0 1 IFAF O=C(Cc1ccc(F)c(C(F)(F)F)c1)Nc1cccc2c(=O)n([C@@H]3CNC[C@@H]3O)ccc12 43064320 XGXFLZNXZMMWLK-MOPGFXCFSA-N 449.404 2.846 0 1 IFAF Cc1ccc(-c2cc(C(=O)N3CCCC[C@@H]3C)no2)cc1S(=O)(=O)N1CCOCC1 71928018 BNOGBJWTOVFURW-INIZCTEOSA-N 433.530 2.686 0 1 IFAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82210187 VNPJOCIKUXKOFX-RBBKRZOGSA-N 446.592 2.980 0 1 IFAF COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95714538 IHCNHOZBELGNPI-YVHKJVDXSA-N 448.585 2.692 0 1 IFAF CCN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccn1 95879763 QVLAPONSHSINRA-CJTFWIGWSA-N 448.567 2.501 0 1 IFAF NC1=N[C@@](c2cc(NC(=O)c3ccc(OC(F)F)cn3)ccc2F)(C(F)F)COC1 113656683 KOFGSVGFHARRGP-SFHVURJKSA-N 430.333 2.922 0 1 IFAF Cc1csc([C@H](O)[C@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)n1 148328210 VGWNPSUSZJAAIC-HNAYVOBHSA-N 426.546 2.576 0 1 IFAF Cc1nn(-c2ccccc2)nc1CNC(=O)CN(Cc1ccccn1)Cc1ccccn1 230558983 OXRNEOJTWAPAOD-UHFFFAOYSA-N 427.512 2.684 0 1 IFAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 253632530 GUFHSJBKIHCMCT-CDXWEADSSA-N 435.564 2.947 0 1 IFAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 586937082 PBXPROKQKBZNIL-CYBMUJFWSA-N 432.527 2.667 0 1 IFAF COc1ccc(Cc2nc3cnc4ccccc4c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956817 KAUKIOARFRFWSE-UHFFFAOYSA-N 438.509 2.731 0 1 IFAF COc1ccc(Cc2nc3c(C)cnc(Cl)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957321 YJTNJZPUTQQMEZ-UHFFFAOYSA-N 436.921 2.540 0 1 IFAF COC(=O)[C@@]1(CC(=O)c2cn(C)nc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587758121 PPRCNWININBYRD-DGIBIBHMSA-N 438.297 2.806 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CO)(c2ccc(S(C)(=O)=O)cc2)N1 587848696 ILZFMTAROXPNRK-ADLMAVQZSA-N 428.323 2.762 0 1 IFAF COCCN1CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)[C@@H](C)C1 653670296 STVDXMOVKVJSHD-ZDUSSCGKSA-N 434.491 2.757 0 1 IFAF CC[C@@H](N[C@H](C)CC(=O)NCCN)c1ccc(Cl)c(C(=O)c2ccc(N)nc2)c1F 1772630310 PHFJRQMCZKKNJQ-MLGOLLRUSA-N 435.931 2.582 0 1 IFAF C[C@H]1CCC[C@@H](NC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)[C@@H]1C 4111701 NSSUXYQMXSEYIM-RZQQEMMASA-N 445.585 2.878 0 1 IFAF CCCC[C@@H](Sc1cc(Cl)c(C)cc1S(=O)(=O)Nc1nnc(N)[nH]1)C(=O)OC 5729355 LEJYVRSJMLWXKX-LLVKDONJSA-N 447.970 2.973 0 1 IFAF COc1cc([C@@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2COC(C)=O)ccc1O 13400175 ICLAWMWLMZMRGC-MJGOQNOKSA-N 428.393 2.960 0 1 IFAF biogenic COc1cc(C)c2c3c1CO[C@](C)(O)O[C@H]1OC(=O)c4c(O)c(C)c(c(c41)O3)OC2=O 14828549 PYXLIRYVDGURGG-RTWAWAEBSA-N 430.365 2.724 0 1 IFAF biogenic COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@@H]23)cc1 25432876 LUOUZNWGLBQACD-NBYUQASBSA-N 438.440 2.941 0 1 IFAF biogenic CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(Cc2ccc(C(=O)O)cc2)CCO1 27708282 CQJUWQQCAORDOB-MRXNPFEDSA-N 447.919 2.650 0 1 IFAF COc1cc(CN/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)cc(O)c1OC 45484302 WQLDJWGOTMSDSG-ZROIWOOFSA-N 433.258 2.573 0 1 IFAF CNCc1cccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@H](C)O[C@H](C)C4)nc3n2)c1 95587861 MZFFDHRVQXFAKC-HDICACEKSA-N 448.571 2.861 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccccc1F)CC31CN(C(C)=O)C1 95868532 SPNOEYIAMKIELH-QFIPXVFZSA-N 437.515 2.975 0 1 IFAF CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21 95891951 BPZMSPNAHXLDCN-CUWPLCDZSA-N 438.480 2.723 0 1 IFAF O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2 95900783 LQLAETCVZWZFIB-NOOBJOLFSA-N 428.529 2.822 0 1 IFAF COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)C3CCCCC3)[C@@H](CO)O2)nn1 95905049 CLHWPOAUJXNTFQ-QMHWCDLVSA-N 442.560 2.949 0 1 IFAF Cc1cc(C)c(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-n3nccn3)c2)c1 205637100 PYRHLDRQRCTVES-OAQYLSRUSA-N 443.511 2.549 0 1 IFAF O=C(O)c1cc(F)cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12 586941524 AQIHSGDLAXWVFV-UHFFFAOYSA-N 434.268 2.703 0 1 IFAF CCn1nccc1[C@@]1(CC(=O)C(=O)OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587755893 BJTZFNRWQUNKEA-JEOXALJRSA-N 438.297 2.715 0 1 IFAF COc1ccccc1OCCN[C@H](C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1 653833264 SOGVSTQOWIDIQK-QGZVFWFLSA-N 425.529 2.731 0 1 IFAF COc1ccccc1CNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 768401 NFTWVSJYKCTIND-RBBKRZOGSA-N 446.507 2.602 0 1 IFAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1ccccc1 13681413 GTKIJKRXGXRCQI-JQVVWYNYSA-N 442.537 2.755 0 1 IFAF COc1cc([C@H]2CN=C(c3ccc4c(ccn4S(C)(=O)=O)c3)O2)cc(OC)c1OC 27524121 GURGLVGHUACRCX-LJQANCHMSA-N 430.482 2.993 0 1 IFAF Clc1ccc(N2CCN(c3nc(Cc4ccccc4)nc(N4CCNCC4)n3)CC2)cc1 28008211 YOETWEQQTQCZDA-UHFFFAOYSA-N 449.990 2.852 0 1 IFAF C[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(-c3ccc(F)cc3)c(=O)[nH]c2c1 28640198 TYLSZDFXWFXCQG-MRXNPFEDSA-N 438.503 2.812 0 1 IFAF COCON1C(=O)[C@H](CC(C)C)N(Cc2ccccc2)[C@@H]([C@H](O)c2ccccc2)C1=O 84707848 CNDWLASFZYYAJL-FDFHNCONSA-N 426.513 2.910 0 1 IFAF CCCNC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95731748 FYPIPCFJMPJNQJ-XGHQBKJUSA-N 444.576 2.920 0 1 IFAF CNC[C@H]1Oc2c(NC(=O)NC3CCCCC3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95859905 HFFGMDRCIAVIES-GQIGUUNPSA-N 432.565 2.580 0 1 IFAF O=C(NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(NC2CCOCC2)nc1OC1CCC1 101584916 OQYNPGFEABZSEN-QUJJGTNASA-N 442.560 2.668 0 1 IFAF CC(C)Oc1ccc(Nc2nc(=O)n(CCO)c(=O)n2Cc2ccc(Cl)cc2)cc1F 145587557 XKUBPFCGXISTNR-UHFFFAOYSA-N 448.882 2.769 0 1 IFAF CC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)cn2)CC1 147233111 JLBOFOMSKIFPRP-UHFFFAOYSA-N 444.601 2.738 0 1 IFAF Cc1nc(=O)cc(N2C[C@H]3CN(C(=O)c4nc(C)sc4-c4ccc(F)cc4)C[C@@H]3C2)[nH]1 167100019 JMXRYIQGNBDASF-HOTGVXAUSA-N 439.516 2.858 0 1 IFAF NC[C@H]1CN(c2ccc3nc(C(F)(F)F)nn3n2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F 169312427 YAPSZYWKLDCDIG-IUCAKERBSA-N 444.339 2.656 0 1 IFAF CC(=O)Nc1ccc([C@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4)NN32)cc1 473135990 MKLHCSCEWOTUQC-IBGZPJMESA-N 434.525 2.925 0 1 IFAF CN(C)S(=O)(=O)c1ccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc2c1 587120322 YDZWNVPTFCSVOQ-UHFFFAOYSA-N 440.407 2.732 0 1 IFAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1 587228228 JVKDCYZQGRLDTA-UHFFFAOYSA-N 436.516 2.813 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cnc3c(c1)c(C)nn3[C@H]1CCS(=O)(=O)C1)O2 587409835 JQCZIBLCDHBEKY-LIRRHRJNSA-N 426.498 2.696 0 1 IFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@@H]1CCCN(S(C)(=O)=O)C1 587863669 QDGYNTIONPSUTQ-GFCCVEGCSA-N 431.436 2.889 0 1 IFAF COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CC[C@@H](C(=O)N(C)C)C4)c1 1857563728 FZCDZTJYZBKDBO-OAHLLOKOSA-N 441.553 2.911 0 1 IFAF Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc([S@@](=O)CC(=O)O)cc3)n(C)c2c1 1857609984 RHSOEDPOOBZLGM-ZQHDKMAOSA-N 448.928 2.796 0 1 IFAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@H](C)[C@@H]2[C@H]1O 2356319734 AUYNZDBCQGTOGS-USQSPFLJSA-N 449.617 2.943 0 1 IFAF CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@]23CC(=O)O[C@]24[C@@H]1CCCCN4[C@H]([C@H]1C[C@@H](C)C(=O)O1)C3 2356438513 INTFPUGQTLUMQL-IHIQTMJSSA-N 431.529 2.660 0 1 IFAF COc1ccc(CN2C(=O)[C@@H](CC(=O)NC3CCCC3)CC(C(=O)N(C)C)=C2C)cc1 61923357 OXQVHALAQYPMAL-GOSISDBHSA-N 427.545 2.855 0 3 IFAF Cc1nc2ccn(Cc3cccnc3)c(=O)c2cc1C(=O)N1CCN(c2ccccn2)CC1 9686091 DLYMJERVZCZJJX-UHFFFAOYSA-N 440.507 2.506 0 1 IFAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]2C1)c1cnccn1 25199274 GDXGEAYLKDQOGE-DNVCBOLYSA-N 433.493 2.560 0 1 IFAF biogenic COc1ccc(NC(=O)COc2cc3oc(=O)c(NC(C)=O)cc3cc2OC)cc1OC 84672177 FLROUTXCGQARMR-UHFFFAOYSA-N 442.424 2.795 0 1 IFAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@H]34)cc2)cc1 95866676 ZIPXEGCNPLTJSK-VDKIKQQVSA-N 427.504 2.868 0 1 IFAF CC(=O)N1CCN([C@H]2C[C@@H](c3nc(-c4cc5ccccc5[nH]4)c4c(N)nccn43)C2)CC1 102826975 IZQGMQDZYUHBKD-IYARVYRRSA-N 429.528 2.870 0 1 IFAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)NCc1ccccc1 102875507 WPAHAASQRUNVPD-ASBZNUFUSA-N 444.484 2.580 0 1 IFAF Cn1cnc(S(=O)(=O)NCCOc2cccc([C@@H](CN)Cc3cccc(Cl)c3)c2)c1 114260363 LMEZXEOCQVSTPY-GOSISDBHSA-N 448.976 2.716 0 1 IFAF CC(C)(O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c4c3CCC4)CC2)cn1 117265790 WGIYTWPOLQQZOV-UHFFFAOYSA-N 430.556 2.900 0 1 IFAF Cc1cc(CNC(=O)c2ccc(OCc3c(-c4ccccc4)noc3C)nc2)c(=O)[nH]n1 142910694 RLDMJJVJPFZHJC-UHFFFAOYSA-N 431.452 2.946 0 1 IFAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CC[C@H](CO)C3)c2n1 207623632 OMWXNSVMTWUXKV-HNNXBMFYSA-N 431.500 2.996 0 1 IFAF COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2cc(I)cnc2[nH]1 587232581 ZTKDVRCQVYYUSV-RYUDHWBXSA-N 428.274 2.599 0 1 IFAF COc1ccc([C@]2(C(O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587807059 LKQSXXPSLUTIMW-OVWNDWIMSA-N 426.282 2.694 0 1 IFAF CCCCC[C@@H](C(=O)NCNC(=O)[C@H]1CC[C@@H](c2ccccc2)O1)[C@@H](CC)N(O)C=O 1857580861 QWJSNJDBDYZPHJ-MXEMCNAFSA-N 433.549 2.919 0 1 IFAF CC(C)=CCc1c(O)ccc2c1NC(=O)[C@]21C[C@@]23NC(=O)[C@@]4(CCCN4C2=O)C[C@H]3C1(C)C 2356861243 UGWPARBFCQBZRT-QWBXGMEYSA-N 449.551 2.770 0 1 IFAF COC(=O)c1ccc(S(=O)(=O)N2[C@H]3CC[C@@H]2CC(NC(=O)NC2CCCCC2)C3)cc1 4399739 AFFSTIGIZRAUDK-YQQQUEKLSA-N 449.573 2.789 0 1 IFAF COC(=O)C1=CO[C@H](C)[C@H]2CN(C)CCc3c([nH]c4cc(OC)c(OC)cc34)C(=O)C[C@H]12 14655478 XAOOFOZJPUTOAS-UKPHBRMFSA-N 442.512 2.954 0 1 IFAF biogenic O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(C(F)(F)F)cc1 58568583 PFPXIIGXRXHJNO-UHFFFAOYSA-N 446.473 2.864 0 1 IFAF Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccc(F)cc2c1=O 64447793 CFOHOEGJDCNBCR-UHFFFAOYSA-N 446.530 2.943 0 1 IFAF O=C(c1cc(Cc2nnc(O)c3c2NCCC3)ccc1F)N1CCN(c2ccccn2)CC1 84688573 MRVGWOBRIRYOAG-UHFFFAOYSA-N 448.502 2.628 0 1 IFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccc(C(F)(F)F)cc1 95661066 OXZQWOWZCAUFPZ-BRWVUGGUSA-N 429.439 2.652 0 1 IFAF CC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(-c3cccc(C(=O)N(C)C)c3)cc1)[C@@H]2CO 95874400 PNBMAGKXUBWRIL-DSNGMDLFSA-N 435.568 2.826 0 1 IFAF O=C1C=CC[C@H]([C@H](O)[C@@H](O[C@@H]2[C@@H](c3ccccc3)O[C@H]3C=CC(=O)O[C@H]32)c2ccccc2)O1 95911779 PMXAPHLBNYPMGP-RHPPNAIYSA-N 448.471 2.967 0 1 IFAF biogenic,in-vitro CC(=O)O[C@H]1CC[C@]2(C)[C@H]3[C@H](OC(C)=O)C(=O)[C@]4(C)[C@@H]5CC[C@]4(OC5=O)[C@@H]3CC[C@@H]2C1 96927209 GLRAJMZTKYLLDO-BTJOPTGFSA-N 432.513 2.977 0 1 IFAF Cc1ccccc1C(=O)O[C@H]1[C@H](Cc2ccccc2)NS(=O)(=O)[C@H]2C[C@H]3C=C[C@]12O3 103108767 XOHBODDKAJGVNQ-NSMXDQILSA-N 425.506 2.531 0 1 IFAF COC(=O)c1cc2c([nH]c1=O)C[C@]13CCN(CC4CC4)[C@H](Cc4ccc(OC)cc41)[C@@H]3C2 218933150 WBKHEIGOCHOWIS-POGFHVCPSA-N 434.536 2.863 0 1 IFAF COCCN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(C(F)(F)F)c2)nc(C2CC2)n1 653670149 LAKLLVCKKJWLGJ-GJZGRUSLSA-N 434.466 2.926 0 1 IFAF Cn1c(=O)c2c(nc3n2CCCN3Cc2cc(C(F)(F)F)ccc2Cl)n(C)c1=O 1857604492 OZKDRLQNKLUWBQ-UHFFFAOYSA-N 427.814 2.516 0 1 IFAF O=c1c2sccc2n(Cc2cc(=O)n3cc(Cl)ccc3n2)c(=O)n1-c1ccccc1 2466728 ZLKLHHHKRPSUER-UHFFFAOYSA-N 436.880 2.924 0 1 IFAF C[S@@](=O)CCN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 28818226 ITZHANABIRXRJA-SUMNFNSASA-N 435.958 2.949 0 1 IFAF COc1c(C)c(OC)c(OC)c2c1C[C@H]1CNCC(=O)N1[C@H]2COCc1ccccc1 40940470 WBUARVMPLASQSV-HKUYNNGSSA-N 426.513 2.635 0 1 IFAF COc1ccc([C@@H](CC(=O)O)NC(=O)CCCC(=O)Nc2ccc3c(c2)CNCC3)cc1 58541809 ZNBYKEFOMOGFQE-OAQYLSRUSA-N 439.512 2.782 0 1 IFAF Cc1cccc(NC(=O)Nc2cnn(-c3cccc(C(=O)NCCN4CCOCC4)c3)c2)c1 87613138 ZTOSXXBNZHZMNU-UHFFFAOYSA-N 448.527 2.887 0 1 IFAF COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 95715762 YQTCIELABCKZDG-GSHUGGBRSA-N 448.585 2.692 0 1 IFAF COc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5cccnc5)CC(=O)N4[C@H]3CO)cc2)cc1 95866018 SZPSDRUEQWIWAP-GIFXNVAJSA-N 443.503 2.569 0 1 IFAF O=C(c1nn(-c2cccc(Cl)c2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112940921 KLXHRWVNBWIZHK-UHFFFAOYSA-N 443.912 2.952 0 1 IFAF CC(=O)N(C)c1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1 113090378 SZIWHTROWJZPIN-OAQYLSRUSA-N 437.475 2.542 0 1 IFAF Cc1cccc(C(=O)N2[C@H](C)COC[C@H]2Cc2cccc(-n3nccn3)c2)c1-n1nccn1 205637028 UFYCDZYJXMCYQI-WIYYLYMNSA-N 443.511 2.629 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4C[C@H](C)O[C@H](C)C4)n3)C2)cc1 261189283 YMRNFMJAZVYHFS-RQXXJAGISA-N 439.560 2.945 0 1 IFAF CCOC(=O)CCCCC[C@@]1(C2CCC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963209773 XMCAPJJCIHOZJZ-AXHZCLLHSA-N 442.560 2.677 0 1 IFAF CC(C)CN1CCC([S@@](=O)c2ccc(CNC(=O)c3ccc4nccn4c3)nc2)CC1 1772585793 VPNVZBMAYZXHGS-WJOKGBTCSA-N 439.585 2.887 0 1 IFAF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)C2CCCCC2)c1 198622907 AYYGNHZXPJXUMC-FGZHOGPDSA-N 441.572 2.874 0 3 IFAF CCOc1cccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCOCCO)c1 4152547 ULQWNURHEBIFQV-GGAORHGYSA-N 442.512 2.701 0 1 IFAF NS(=O)(=O)c1cc(S(=O)(=O)O)c(NCc2ccccc2)cc1Oc1ccccc1 40506037 RPCYFUBQOQTBRM-UHFFFAOYSA-N 434.495 2.985 0 1 IFAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@H](O)C2 40864052 VKSSJQWARREZDB-IDHHARJASA-N 447.523 2.739 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95709005 SBQYKGIHSSUGKV-PZPWOCDFSA-N 429.492 2.586 0 1 IFAF O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@H](CCNC(=O)c2ccccc2F)O[C@H]1CO 95797107 OOVSSMIUCYUNIE-AHRSYUTCSA-N 433.455 2.815 0 1 IFAF CCN1[C@H](C(=O)Nc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]21 95880516 NIPSEBPMTADDBV-RLBLXZPPSA-N 430.508 2.533 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CC3)O[C@H]1CO2 95892369 KICHFZXSYRHWSE-LMNJBCLMSA-N 443.544 2.722 0 1 IFAF CCCNC(=O)c1onc(CS(=O)(=O)c2ccc(Cl)cc2)c1C(=O)NCCC 103209354 CGCJGDFBIGCVMB-UHFFFAOYSA-N 427.910 2.582 0 1 IFAF COc1ccc(CNC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)OCc2ccccc2)cc1 103270699 SSDMOLDCWREEDR-OAQYLSRUSA-N 441.528 2.769 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@H](Oc3ncc(C(F)(F)F)cn3)[C@@H]2C)n1 225880616 AYQWNXKVNDAZFP-XJKSGUPXSA-N 447.421 2.852 0 1 IFAF Cn1cc(NC(=O)c2ccc3cnc(N[C@@H]4CC(F)(F)CC[C@@H]4N)nn23)c(C(F)F)n1 473154557 ILCMELDGZVUPMY-WDEREUQCSA-N 440.405 2.580 0 1 IFAF C[C@]1(CN2NC3=CSc4ccccc4N3C2=O)N[C@H](C(=O)O)Cc2cccc(F)c21 962901851 SLVMFCHZVREKLD-LHSJRXKWSA-N 426.473 2.991 0 1 IFAF N=c1nc(N2CCC(N3Cc4cnccc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)[nH][nH]1 1911585163 OGDIGXJUZFGWNW-IBGZPJMESA-N 439.951 2.740 0 1 IFAF CC[C@H](C)[C@H](O)[C@](C)(O)C=Cc1cc2c(o1)[C@H](CO)[C@@H](OC(C)=O)[C@@](C)(Cl)C2=O 2356801347 RNAWWYSOSNMVQZ-MAIBOTCNSA-N 428.909 2.652 0 1 IFAF O=C(NCCc1ccccc1C(F)(F)F)[C@H]1CCC(=O)N(CCCN2CCCC2=O)C1 12206970 AKEPPRZLVLKWKU-KRWDZBQOSA-N 439.478 2.615 0 3 IFAF COc1ccc(CCCNC(=O)[C@@H]2Cc3c(-c4cccc(C(N)=O)c4)ccnc3O2)cc1 61895689 NSPQYVPYOWBFML-QFIPXVFZSA-N 431.492 2.909 0 3 IFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C1 61904498 MOCCASSEVAROPY-FQEVSTJZSA-N 444.981 2.982 0 3 IFAF COc1c(N2C[C@@H](C(F)(F)F)[C@H](CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 3828984 FNLVMYDBCGAHSS-NOZJJQNGSA-N 443.397 2.756 0 1 IFAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3ccco3)C2)c1 82213779 CSJXGQWOXZTLJL-JBACZVJFSA-N 444.528 2.611 0 1 IFAF Cn1cc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2cccc(F)c2)[C@@H](N)CC3)cn1 88260850 XZGNTSNNIOOGQW-VXKWHMMOSA-N 428.533 2.638 0 1 IFAF CCC(=O)N1CC2(C1)[C@@H](c1ccc(-c3ccc(C)cc3)cc1)[C@H](CO)N2S(=O)(=O)CC 95796521 SVOCWFRBGOZTRL-GMAHTHKFSA-N 442.581 2.763 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)CC1CC1 95833030 MULGLWHDMXCJTJ-CKJXQJPGSA-N 429.561 2.597 0 1 IFAF O=C(Cn1ncc2c3ccccc3nc-2c1O)NCCCN1CCN(c2ccccc2)CC1 101785561 FYVLTVWLBTZFLH-UHFFFAOYSA-N 444.539 2.570 0 1 IFAF CCN(Cc1ccccc1)C(=O)C1CCN(S(=O)(=O)c2cccc3c2OCCO3)CC1 205402824 VZXCJTVGCMTSHC-UHFFFAOYSA-N 444.553 2.907 0 1 IFAF O=C1OCc2cc(CCC3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21 219588027 VGZWIKVDBMDIPI-UHFFFAOYSA-N 431.496 2.747 0 1 IFAF Cc1csc([C@](O)(Cc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)C(F)(F)F)n1 587093454 DYXAUJAHEMBQON-OAHLLOKOSA-N 434.465 2.571 0 1 IFAF O=C(c1ccc2nc([C@@H]3C[C@@H]3c3cccc(F)c3F)[nH]c2c1)N1CCN(CCO)CC1 587152085 JSPSCSCPXOSUTQ-IAGOWNOFSA-N 426.467 2.862 0 1 IFAF C[C@H](C(=O)c1c(CO)oc2cc(Br)cnc12)N1C(=O)c2ccccc2C1=O 587272909 DJFMHKTWAQNJJH-SECBINFHSA-N 429.226 2.950 0 1 IFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)CC(=O)N(c2ccc(OC)cc2)N=C1C(=O)O 587489313 UAUYPFIIASLUGC-HSZRJFAPSA-N 438.436 2.935 0 1 IFAF COc1cc(C2(c3nc4ccc(C(=O)N5CCN(CCO)CC5)cc4[nH]3)CC2)ccc1C 587927528 QBLVSHOPUQUJFC-UHFFFAOYSA-N 434.540 2.710 0 1 IFAF CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)NCCc2c1sc(C)c2C 963005302 DTILWHWDNKRSKB-OAQYLSRUSA-N 436.599 2.958 0 1 IFAF COCc1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4[nH]c(=N)nc(O)c34)cc2)c1 1857558690 ZEGLZVITHYSRPB-UHFFFAOYSA-N 447.451 2.764 0 1 IFAF NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CCO)cs1 1857616746 AIEDLDYFKFLMCU-HNNXBMFYSA-N 425.436 2.517 0 1 IFAF CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC)[C@H]1C(=O)OCC(=O)N1CCCC[C@@H]1C 1857626931 MYBKYZYJHVGDDO-ORAYPTAESA-N 436.505 2.665 0 1 IFAF CS(=O)(=O)c1ncn2c(NCc3c(F)ccc4c3CCO4)ncc(C3CCOCC3)c12 1911583980 PZTCMTKBLRFUCQ-UHFFFAOYSA-N 446.504 2.713 0 1 IFAF O=C(NCc1ccccc1)NC[C@@H]1O[C@@H](Cc2cc(-c3cccc(O)c3)on2)CC[C@H]1O 2356458623 PKKCUFFYIYWBBI-XPNTWCBSSA-N 437.496 2.998 0 1 IFAF Cc1cccc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@]23O4)c1 36383011 YNTRIKTWDJSOCJ-DDTUGOMQSA-N 425.506 2.531 0 3 IFAF O=c1[nH]c2ccccc2n1C1CCN(CCNS(=O)(=O)c2ccc(Cl)cc2)CC1 199473458 DOKICIMWGYWMCZ-UHFFFAOYSA-N 434.949 2.598 0 3 IFAF Cc1cccc2c1O[P@](=O)(OC[C@H]1C[C@@H](F)[C@@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 29389805 IYKVVAGXWCLMQP-POJUOMTCSA-N 436.336 2.788 0 1 IFAF CNc1cc(-c2cc[nH]n2)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 43067053 ROSKLIXFNYXZCF-MRXNPFEDSA-N 431.496 2.674 0 1 IFAF CC[C@H](C)OC(=O)CN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1 103219685 MKNOADOPIFVVDF-AWEZNQCLSA-N 425.917 2.549 0 1 IFAF O=C(Nc1ccc(N2CCN(C(=O)c3ccncn3)CC2)cc1)N1Cc2ccccc2C1 165564827 VQEVNFJXNDSTBO-UHFFFAOYSA-N 428.496 2.987 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc([C@@H](N)N=O)cc2[nH]1 586945675 KGHOEGFCQXJPSP-LIRRHRJNSA-N 429.502 2.719 0 1 IFAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2ccc(I)cc2[nH]1 586950718 BIUTYJMOBGAZDW-UHFFFAOYSA-N 434.284 2.971 0 1 IFAF CC[C@H](c1nc2cc(C(=O)OC)ncc2[nH]1)n1cc(I)c(C)n1 587185304 RPEBBBASAJYCMD-CYBMUJFWSA-N 425.230 2.853 0 1 IFAF NC(=O)CN1C(=O)[C@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587333831 CXELNYRUCCXLAB-URXFXBBRSA-N 432.407 2.618 0 1 IFAF COc1ccc(S(=O)(=O)NCCc2cccc3ccc(F)cc23)cc1N1CCNCC1 653726371 FJOCNAUYKRQCHF-UHFFFAOYSA-N 443.544 2.918 0 1 IFAF COc1cc(F)ccc1OCCN[C@@H](C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1 653833261 SCPHBHCWLOVVMW-INIZCTEOSA-N 443.519 2.870 0 1 IFAF CNC(=O)C[C@H]1COc2cc(C(F)(F)F)ccc2N1C(=O)c1ccc2c(c1)NC(=O)CO2 1857552842 JJTJZAROTNIJSJ-ZDUSSCGKSA-N 449.385 2.580 0 1 IFAF CN=c1[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)NC1CCCCC1 2356311048 DQXYMSQWWIUTBA-JGZQNTQSSA-N 435.634 2.861 0 1 IFAF CS(=O)(=O)c1ccc(CNC(=O)[C@]2(C(F)(F)F)C[C@@H](CCCO)CCCO2)cc1 13829144 MLCPHCWQPWCFJO-KSSFIOAISA-N 437.480 2.597 0 3 IFAF O=C1Nc2ccc(-c3ccco3)cc2C(=O)N2CCN(C(=O)COc3ccccc3)C[C@@H]12 4222697 SGMVUBBMZHWZLS-FQEVSTJZSA-N 431.448 2.631 0 1 IFAF biogenic O=C1Nc2ccc(Br)cc2C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@@H]12 4222709 OKZHLAKRILNSAS-INIZCTEOSA-N 435.322 2.570 0 1 IFAF biogenic C[C@@H]1CCC[C@@H](C)N1CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2 9405587 YECFQZNSIJJMLW-HZPDHXFCSA-N 430.574 2.757 0 1 IFAF COc1cc([C@@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@H]2COC(C)=O)ccc1O 13400181 ICLAWMWLMZMRGC-HKUYNNGSSA-N 428.393 2.960 0 1 IFAF biogenic Cc1ccnc(CNC(=O)Cn2c(Cl)cnc(NCC(F)(F)c3ccccn3)c2=O)c1 13493150 ZPULVJAGGJKMCK-UHFFFAOYSA-N 448.861 2.515 0 1 IFAF CC(C)[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15957279 BJLNUBUORVZSKO-BQMFCVJUSA-N 438.528 2.523 0 1 IFAF biogenic Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC2)NCNC3=O)nc1 40892866 MBPWBRLIXYHMKP-UHFFFAOYSA-N 448.552 2.661 0 1 IFAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)Nc1ccccc1 43527448 OQFAONRWSRQWMJ-FUPPJEDESA-N 434.588 2.736 0 1 IFAF biogenic O=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4cccc(F)c4)c3)n2)cc1 45348763 VMAHZFWSXKJIIT-UHFFFAOYSA-N 432.415 2.551 0 1 IFAF in-vitro CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(Cl)cc2)C1)C(C)(C)C 82151594 NRCKEKHBXPOXNH-FFZOFVMBSA-N 437.028 2.602 0 1 IFAF COC(=O)/N=c1/[nH]c2ccc(S(=O)(=O)NCc3ccc(Cl)c(Cl)c3)cc2[nH]1 84614651 VGNOVOXETXBJIF-UHFFFAOYSA-N 429.285 2.948 0 1 IFAF COc1ccc(-c2nc3c(NCCCNC(=O)C4CCCC4)c(C(N)=O)cnc3[nH]2)cc1 84615162 XHNAYNYWJBNROG-UHFFFAOYSA-N 436.516 2.841 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95709004 SBQYKGIHSSUGKV-VFCRVFHLSA-N 429.492 2.586 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)NC[C@H]1C 95871875 ORTRZUOJERNCOR-IIYDPXPESA-N 431.455 2.671 0 1 IFAF O=C1C(=O)N(Cc2ccc3ccccc3c2)c2ccc(S(=O)(=O)N3CCOCC3)cc21 103229713 BWGFGUKNOFRZPA-UHFFFAOYSA-N 436.489 2.590 0 1 IFAF O=c1cc(-c2ccnc(N[C@@H]3CCOC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1 144820827 MCJBRLXQSAUMIC-DNVCBOLYSA-N 430.867 2.880 0 1 IFAF C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cccc(Cl)c1 205037951 ROWOHQPHJFJFOF-SOOGHKCXSA-N 438.879 2.705 0 1 IFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOc3ccc(S(N)(=O)=O)cc32)N1 587840464 LIIOBOFFERMBBS-XTZNXHDOSA-N 441.322 2.796 0 1 IFAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl 963051899 ZJIXSVMSEYLULV-VBKZILBWSA-N 446.960 2.996 0 1 IFAF COC(=O)C[C@H]1C(=O)N(Cc2cccs2)C=C[C@@]12NCCc1c(C(=O)O)cccc12 963131238 MOWORVDKDMIOCA-AVRDEDQJSA-N 426.494 2.523 0 1 IFAF Cn1nnc(Br)c1[C@@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963173111 FEJHUXDOONNXGC-VHSXEESVSA-N 439.619 2.938 0 1 IFAF NCc1cc(Oc2cccc3c2ccn3CC(=O)N2CCNCC2)nc(C(F)(F)F)c1 1857539654 DDGXRJAUXIYLKP-UHFFFAOYSA-N 433.434 2.738 0 1 IFAF O=C(NCCc1ccccc1F)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1 790008 HJXNTYSQOJMIOU-OFNKIYASSA-N 448.498 2.775 0 1 IFAF COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)c4ccco4)C[C@H]2C(=O)N3)cc1 5396265 KRXWRUUFDIBNBM-FQEVSTJZSA-N 431.448 2.874 0 1 IFAF biogenic CC(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O 13641623 HDKXXEJJLTXATL-UHFFFAOYSA-N 433.516 2.657 0 1 IFAF O=C(O)[C@H]1CCCC[C@@H]1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 28817878 NBNFKQYGXDDSSQ-JYJNAYRXSA-N 449.356 2.906 0 1 IFAF CCOc1ccc(C(=O)N[C@@H](C)C(=O)C(=O)Nc2cc[nH]n2)c(Cl)c1C(F)(F)F 64559776 SVWMYRNQZSRCPR-QMMMGPOBSA-N 432.786 2.807 0 1 IFAF COc1cc(CC[C@@H](C[C@@H](O)CCc2cc(OC)c(O)c(OC)c2)OCO)ccc1O 85595734 QCYVDCCTIVWDMX-ROUUACIJSA-N 436.501 2.775 0 1 IFAF biogenic,in-vitro CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(CCc4ccc(O)cc4)[C@@H]2C(=O)N(C)[C@@H]3C1)OCO5 95486235 MNZZTIOCKJEHEP-XTFDTTDVSA-N 448.519 2.601 0 1 IFAF biogenic,in-vitro CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)C[C@]23CC[C@@H](CC2=O)C3(C)C)cc1 101138883 IYAZMFOEKBYHFM-MGPUTAFESA-N 442.603 2.854 0 1 IFAF CCCS(=O)(=O)Nc1ccc(O[C@H]2CCOC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146731885 PYJGJQOFSIAPKN-HNNXBMFYSA-N 431.514 2.853 0 1 IFAF CCOC(=O)[C@@]1(C)N[C@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 169299827 FNDRMHMJFIHCSU-FIXDAVPBSA-N 438.455 2.800 0 1 IFAF Cn1c(=O)c2c(-c3cccc(C#N)c3)n3c(c2n(C)c1=O)[C@H](c1ccc(Cl)o1)NCC3 209531549 IQOHEKUCKAGGKV-KRWDZBQOSA-N 435.871 2.516 0 1 IFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3nc(C)ccc3F)c(=O)n(C)n2)nc1 218538114 HZOIMYQYNMFIBY-ZBFHGGJFSA-N 425.464 2.821 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCSCC4)n3)C2)cc1 261173001 UDPSBKOWFBDPNS-OXJNMPFZSA-N 427.574 2.885 0 1 IFAF C[C@@H](O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCO)cc1 474602148 ANBXVQIBWMFPMT-CQASOGEESA-N 436.618 2.766 0 1 IFAF CN(C)CCOc1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@H]4CCCO4)cc3)nc2c1 586945969 FATAKMQCDXGPCU-GOSISDBHSA-N 444.557 2.628 0 1 IFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(F)c(F)c(F)cc4[nH]3)cc2)CC1 586956784 INXBTSQWPUHFMB-UHFFFAOYSA-N 438.431 2.500 0 1 IFAF COc1ccccc1Nc1ccnc(O)c1C(=O)Nc1ccc(N2CCN(C)CC2)nc1 653738891 KWARNOGWLHQIKF-UHFFFAOYSA-N 434.500 2.939 0 1 IFAF Cc1cc(-c2nc3cnc(N4CCN(C)CC4)cc3n2[C@@H](C)c2ccccn2)cn(C)c1=O 1772578778 OFDPRTJXXHXMFF-SFHVURJKSA-N 443.555 2.862 0 1 IFAF CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccc(F)c(F)c4F)C3)n2)c1 1772620876 FAPIQTLZZWVARZ-UHFFFAOYSA-N 430.390 2.660 0 1 IFAF CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2COC2)c(=O)n4C)cn1 1772647114 WGCDXRFFSPQJBW-UHFFFAOYSA-N 433.512 2.852 0 1 IFAF O=C(NC[C@H]1O[C@H](CNCc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O)C1CCCCCC1 2178320059 CULSWJIEXZROHO-UAFMIMERSA-N 445.387 2.659 0 1 IFAF COc1cc(NC(=S)NCCCN2CCOCC2)c(OC)cc1NC(=O)c1ccco1 20098268 ZFXYHVQJLNAISY-UHFFFAOYSA-N 448.545 2.558 0 3 IFAF COC(=O)[C@H]1CN(C2CCCC2)CCS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1 96020344 CIZLDMNEYZPHPX-QGZVFWFLSA-N 434.480 2.637 0 3 IFAF O=C(NCCc1ccc(F)cc1)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 790094 UJNHFQCIEGWRMJ-JTHBVZDNSA-N 448.498 2.775 0 1 IFAF Cc1cc(=O)n([C@H](C)C(=O)N2CCC3(CC2)OCCO3)c2c1c(C)nn2-c1ccccc1 9645344 VRSVHZQSHDGASK-GOSISDBHSA-N 436.512 2.731 0 1 IFAF CCOC(=O)C(=O)Nc1nc(-c2ccc3c(c2)OC[C@@H](CN2CCCCC2)O3)cs1 40639468 RTFABBRCYOUZEP-OAHLLOKOSA-N 431.514 2.937 0 1 IFAF O=C(CN1C(=O)CCc2ncccc21)Nc1scc(Br)c1-c1ncn[nH]1 72179071 JIQMILPCZGXYEY-UHFFFAOYSA-N 433.291 2.609 0 1 IFAF O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@H]2C1 95795156 POYXIPLFSJWUBD-XWVKAQFSSA-N 446.547 2.781 0 1 IFAF CC(C)CCNn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101033574 LMHHQDADJXOMCP-UHFFFAOYSA-N 426.498 2.858 0 1 IFAF CC(C)(CO)CNS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 224743146 JTSLCICSFZAISS-UHFFFAOYSA-N 430.505 2.829 0 1 IFAF CCOC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2c1 586946077 GFUPENPPPCTZDV-INIZCTEOSA-N 429.498 2.864 0 1 IFAF COc1cc2c3c(c1)O[C@H](c1cn(C)nc1CN1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O 587433625 ZUGZJBXXJCJSGF-AOMKIAJQSA-N 429.432 2.714 0 1 IFAF O=CNc1ccccc1[C@]1(CCC(=O)O)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962957711 CKBPEAZWCKUQSM-YWZLYKJASA-N 438.814 2.894 0 1 IFAF COc1cc(C(=O)N[C@H](CNS(=O)(=O)C2CC2)c2ccccc2)ccc1-c1cn[nH]c1 1772628459 KXFSTXOGNHZERD-HXUWFJFHSA-N 440.525 2.638 0 1 IFAF CCCC[C@H](O)[C@H](O)C=CC=C(CCCC[C@@H](CCC(=O)O)NCC)C[C@@H](O)CO 2356358076 MZYRPLHXQKZCNR-LNRXMEIDSA-N 429.598 2.528 0 1 IFAF COC(=O)[C@]1(O)[C@H]([S@](C)=O)CC[C@@H]2[C@]3(C)C[C@H](c4ccoc4)OC(=O)[C@@H]3CC[C@]21C 2356410320 HLTQYYURIKFIDW-UPIFPVPTSA-N 438.542 2.751 0 1 IFAF COc1cc(=O)oc(C=CC=CC=C[C@@H]2O[C@@]3(C)[C@H](C)O[C@](C)([C@@H]3OC(C)=O)[C@@H]2O)c1C 2356611669 FTWIOXOSTCMJLC-GYZCOYRBSA-N 446.496 2.710 0 1 IFAF CO[C@H]1[C@@H](O)CC(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@H]2[C@@H](C)C(C)=C[C@H]3C=C(C)CC[C@H]1O 2356680801 VDFBOYQHOXIVOC-XWQAWKOASA-N 433.589 2.782 0 1 IFAF CSc1ccc(NC2=N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)NCc4ccccc4)[C@H]3S2)cc1 2356834111 JZNHNYXZMNKXQK-LASHMREHSA-N 443.594 2.719 0 1 IFAF COc1ccc([C@@H]2[C@@H](C(=O)N3CCOCC3)CC(=O)N2C(=O)CCc2ccccc2)cc1 206025103 BMZBHFHSOLHLMA-XUZZJYLKSA-N 436.508 2.603 0 3 IFAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC 767276 DNGWLCQDUOXSQW-UYAOXDASSA-N 442.512 2.939 0 1 IFAF O=C(CCCNS(=O)(=O)c1cccc2nsnc12)NCCc1ccc(Cl)cc1 9692394 ZJKLSXALUCICJK-UHFFFAOYSA-N 438.962 2.762 0 1 IFAF CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@](C(C)C)(N2CCN(C(=O)OC(C)(C)C)CC2)C1 66073632 JLNGMGABULWYPG-AWWSKVOZSA-N 425.614 2.880 0 1 IFAF O=C(OCCc1ccccn1)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085470 DSGVKLYQAZEPEL-SFHVURJKSA-N 435.436 2.856 0 1 IFAF CC1CCN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccccc2F)CC1 82160022 MRLJTNHASGGQEJ-INIZCTEOSA-N 425.508 2.857 0 1 IFAF COC(=O)N[C@H]1CSCON2CCc3c([nH]c4cc(Br)c(O)cc34)[C@H]12 85758674 CSGQYPRAGAJCNS-WFASDCNBSA-N 428.308 2.896 0 1 IFAF biogenic CCCC(=O)N1CC2(C1)CN(C(=O)CC1CC1)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95796205 NZLYMEQXPPSBSK-HXUWFJFHSA-N 439.556 2.743 0 1 IFAF O=C(N[C@@H](CC1CC1)C(=O)N[C@H]1CC[C@H](O)C1)c1ccc(C2CC2)c(OCC2CC2)n1 143387874 TYWQLBBPYFLOGS-WFXMLNOXSA-N 427.545 2.676 0 1 IFAF O=C(c1cc(Cl)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2)N1CC(OCCO)C1 144804221 UKEULZQJGQEWOY-LJQANCHMSA-N 427.806 2.952 0 1 IFAF Cn1c2c(c3ccccc31)CCN1C(=O)[C@H]3S[C@]21[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31 254093791 ROBPMFOYMOZBLS-GSRZOBFVSA-N 429.501 2.651 0 1 IFAF N#Cc1ncc2nc1OCC=CCOc1cc(N3CCOC3=O)c(Cl)cc1NC(=O)N2 299806175 PJOPCEQAEVVOJK-UHFFFAOYSA-N 442.819 2.930 0 1 IFAF C[C@]1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1=O 473084280 GEPQSAHBZMDGIE-HSZRJFAPSA-N 425.916 2.705 0 1 IFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3[nH]c(Cl)nc(C(F)(F)F)c-3n2)cc1 586932232 WVPVUVWAHJGMHZ-UHFFFAOYSA-N 435.815 2.806 0 1 IFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(F)c(C)c3[nH]2)cc1 586940371 OARCBQKLVFPBSR-SFHVURJKSA-N 430.505 2.961 0 1 IFAF COc1cccc2c3c(cnc12)CCN[C@@]3(CC(=O)c1cnn(C)c1C)c1cnn(C)c1C 963048072 RMBKGYISVRFEHP-VWLOTQADSA-N 444.539 2.990 0 1 IFAF Cc1cc2c(cc1O)[C@@](Cn1nnc(-c3ccccc3)n1)(c1ccccc1)N[C@H](C(=O)O)C2 963511834 VFSKXBUULFKFBP-SQJMNOBHSA-N 441.491 2.897 0 1 IFAF C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1ccon1 1772603872 ZGPGMFPDIVGLEN-ZETCQYMHSA-N 433.259 2.808 0 1 IFAF COC(=O)[C@@H]1CCCN1c1ncc(-c2ccc3c(N=c4cncc[nH]4)ccnc3c2)cn1 1857540450 JGHSCGTUSYNBIU-FQEVSTJZSA-N 427.468 2.789 0 1 IFAF CC(F)(F)c1ccn(-c2nc(=NCC(O)(F)F)[nH]c(=Nc3cc(F)cc(Cl)c3)[nH]2)n1 1857772477 BHACTKOJOLSNGN-UHFFFAOYSA-N 449.771 2.546 0 1 IFAF O=C(NC[C@@H]1Cn2cc(-c3ccc4c(c3)OCCCO4)nc2CO1)c1ccc2c(c1)OCO2 2356475920 VSJACILACLLISU-QGZVFWFLSA-N 449.463 2.769 0 1 IFAF CCNC(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OC(=O)Nc1ccc(Oc2ccccc2)cc1 2356849564 PLFUASUIQKMQIG-YSTOQKLRSA-N 427.457 2.881 0 1 IFAF CN(C(=O)Cc1cccc(CNS(C)(=O)=O)c1)[C@H](CN1CCCC1)c1ccccc1 28473192 XFSTYCGZQPEHNM-JOCHJYFZSA-N 429.586 2.574 0 1 IFAF COCO[C@@H]1CC(=O)O[C@H](C)[C@H](C)C(=O)O[C@@H](C(C)C)C(=O)N(C)[C@H]1Cc1ccccc1 29331471 RUUILPBPMVBRRX-ASTLDXIKSA-N 449.544 2.585 0 1 IFAF CS(=O)(=O)N1CCC(n2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1 71295536 CXUFYCPSBOYQMV-UHFFFAOYSA-N 436.541 2.749 0 1 IFAF O=C(Cc1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95794993 SXIARWAIGWKGPB-PPJWLVRDSA-N 445.494 2.628 0 1 IFAF C/C(=C\CC/C(C)=C/COc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1O)CO 95914986 HQPXIDJWLNJWEK-JYOYLVLZSA-N 437.558 2.653 0 1 IFAF biogenic,in-vitro Cc1ccc(C(=O)N2C[C@H]3CNC[C@H](C2)O3)cc1C(=O)NCC12CC3CC(CC(C3)C1)C2 101094928 ZXXHOPIILTVLIT-PSVYDJGESA-N 437.584 2.754 0 1 IFAF CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)[C@@H]1C(=O)OCC(=O)N1CCCC[C@H]1C 102861809 MYBKYZYJHVGDDO-BIQDWFFHSA-N 436.505 2.665 0 1 IFAF CN(C)CCn1nc(CN(C)C)n(-c2ccc(Cl)cc2C(=O)c2ccccc2)c1=O 169334263 QPTGYTJCLSZGFP-UHFFFAOYSA-N 427.936 2.542 0 1 IFAF O=C(c1nnc(-c2ccccc2)o1)N1CC(Oc2ccc(CN3CC4(CCOC4)C3)cc2)C1 169701424 POWPLCVUTNYQQH-UHFFFAOYSA-N 446.507 2.862 0 1 IFAF C[C@@H](c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ncc2[nH]1)n1cc(Cl)cn1 205304339 VKZMFONLOPNWIE-UONOGXRCSA-N 428.928 2.651 0 1 IFAF O=C([C@@H]1CCCN(c2ccc3[nH]c(-c4ccnc(C5CC5)n4)nc3n2)C1)N1CC(F)(F)C1 221407655 XVHHPYILYNHIRF-CQSZACIVSA-N 439.470 2.986 0 1 IFAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 586939494 UZNADRANWRXCJU-MRXNPFEDSA-N 442.950 2.539 0 1 IFAF C[C@@H](C(=O)c1c(CO)oc2cc(Br)cnc12)N1C(=O)c2ccccc2C1=O 587272910 DJFMHKTWAQNJJH-VIFPVBQESA-N 429.226 2.950 0 1 IFAF COC(=O)[C@@]1(CC(=O)c2cnn(C)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587762768 FXOCNBGUAOJRQX-DGIBIBHMSA-N 438.297 2.806 0 1 IFAF COC(=O)CCN1C=C[C@]2(N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c2cc(F)ccc21 963506978 GRQNWKMAFCSLNB-SBUREZEXSA-N 426.444 2.579 0 1 IFAF NC(=O)c1sccc1N=c1[nH]c(=Nc2cccc(OC(F)(F)F)c2)nc2[nH][nH]cc1-2 1857551569 WRKVGUHSZNDNMT-UHFFFAOYSA-N 435.391 2.695 0 1 IFAF COCCCn1c(Cc2csc(Nc3ccc(F)cc3)n2)nnc1SCC(N)=O 8772899 OFCDIZYCKYKPJA-UHFFFAOYSA-N 436.538 2.822 0 3 IFAF O=C(C1=CC2=N[C@H](c3ccco3)C[C@H](C(F)(F)F)N2N1)N1CCN(c2ccccn2)CC1 18209771 PIXBPVRIYXEZBS-WMLDXEAASA-N 446.433 2.502 0 3 IFAF CCCCNC(=O)[C@H]1C[C@H](OCCCC)CN1C(=O)CNC(=O)OCc1ccccc1 4546577 HGUNKDZIZZNMRS-VQTJNVASSA-N 433.549 2.615 0 1 IFAF COCC(=O)N1CCC[C@H](c2nc(SCC(=O)OC)ncc2-c2ccc(F)cc2)C1 12329359 LZAWKFSUEJIEJY-HNNXBMFYSA-N 433.505 2.900 0 1 IFAF CCCCS(=O)(=O)N1CCC[C@@](Cc2ccc(Cl)cc2)(C(=O)CC(=O)C(=O)O)C1 13674082 CFMMNDSPDHMKEK-FQEVSTJZSA-N 443.949 2.708 0 1 IFAF CN1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Nc3cccc(C#N)c3)c2=O)CC1 25238243 ZBYGOBQONYBBBW-MOPGFXCFSA-N 446.555 2.877 0 1 IFAF biogenic Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4nccc4C)cc[nH]c3=O)nc12 29040955 PEKRZORROVAFCW-UHFFFAOYSA-N 433.516 2.680 0 1 IFAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NCCC)cc3C(=O)N2C)O1 95798468 FHNKDEASBVFABM-QRFRQXIXSA-N 446.548 2.515 0 1 IFAF CNC[C@@H]1Oc2c(NC(=O)NC3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95861433 HFFGMDRCIAVIES-QINHECLXSA-N 432.565 2.580 0 1 IFAF O=C(O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1C(=O)C1CCCC1 95869171 URBLJFOOKVXNAF-RRGOUWDNSA-N 448.519 2.784 0 1 IFAF COc1ccccc1C(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Cc1cccnc1 95894749 XLJJZSBNOHLXNG-WRALFONMSA-N 443.503 2.649 0 1 IFAF CCNC(=O)Nc1nc2cc(-c3ccc(=O)n(CCOC)c3)c(=O)n(C(C)C)c2s1 103264846 XXYDWRHARDMGQK-UHFFFAOYSA-N 431.518 2.655 0 1 IFAF CC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4ncnn4CCO)cc3)c2n1 150330057 AVFBWXOQOHKAKW-GOSISDBHSA-N 433.472 2.628 0 1 IFAF CN1CCN(c2nccn3c(-c4ccnc(N[C@@H](CCN)c5ccsc5)n4)cnc23)CC1 169701252 QUGOGKYQIGBDNP-KRWDZBQOSA-N 449.588 2.502 0 1 IFAF C[C@]12CC[C@](O)(C[C@H](O)CO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 299846644 IUOVTMOUSUARLM-NGOGYNQDSA-N 448.600 2.718 0 1 IFAF C[C@H]1C[C@@H](C)CN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccc(C#N)cc2)C1 299883278 RAXWSTQQWUAPRP-FUHIMQAGSA-N 446.555 2.835 0 1 IFAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(S(=O)(=O)NCCC(=O)O)c1)CC2=O 587483978 GZBJULZBGRNTFD-JOCHJYFZSA-N 447.509 2.978 0 1 IFAF O=c1cc(NCCCN2CCN(c3nccc4ccc(F)cc34)CC2)c2c(o1)CCNC2 1857598544 VDONAVXHUBXBTE-UHFFFAOYSA-N 437.519 2.597 0 1 IFAF COc1cccc(CN2CCN3C=C(C(=O)N[C@H]4CCc5ccccc54)OC3=NC2=O)c1 206055653 IFBAJQGJWAIWKY-FQEVSTJZSA-N 432.480 2.964 0 3 IFAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)cc1 4205777 PEQVVJXNMHEHTP-FPOVZHCZSA-N 432.904 2.956 0 1 IFAF O=C(CO)N/C(=C\c1ccc(Oc2ccccc2I)cc1)C(=O)O 28522324 RYOALEOHXHJXNR-ZROIWOOFSA-N 439.205 2.618 0 1 IFAF CN1CCc2c(sc3ncn(CCN4CCN(c5ccccc5Cl)CC4)c(=O)c23)C1 28529879 OUCJGZCXQWDKNF-UHFFFAOYSA-N 444.004 2.922 0 1 IFAF COc1ccc(Cl)cc1CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O 28656136 LJLMHEFJMXWPHX-CKUKBARFSA-N 442.328 2.721 0 1 IFAF CC(C)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O 29401680 KYDXAOFKIPDVIS-PKTZIBPZSA-N 448.567 2.844 0 1 IFAF COc1ccc(Cn2cc(C(=O)O)c(=O)c3cc4c(nc32)N2CCC[C@H]2CO4)c(OC)c1 36472181 IVEYMCSFVQZFER-AWEZNQCLSA-N 437.452 2.521 0 1 IFAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1cnc2ccccc2c1 64286926 CAVWYRPALCSFGD-UHFFFAOYSA-N 447.514 2.532 0 1 IFAF CN(C)CCOCCOC(=O)[C@@H]1CCCN(C(=O)c2csc(-c3ccccc3)n2)C1 82075902 FMYCOGVPYVQKPQ-GOSISDBHSA-N 431.558 2.784 0 1 IFAF CCOCCC(=O)Nc1c2n(c(=O)n(CC3CCCCC3)c1=O)[C@@H](c1ccccc1)CN2 82210194 UYVJUVAWBDROBN-LJQANCHMSA-N 440.544 2.970 0 1 IFAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H]1C 95679812 CSNNSJDFQTXECX-ZOCZFRKYSA-N 445.560 2.778 0 1 IFAF NS(=O)(=O)c1cc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)ccc1Cl 299870936 XGBIWGOLMNIHTE-UHFFFAOYSA-N 447.948 2.685 0 1 IFAF Cc1cccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](N=c2cnc(C(F)(F)F)c[nH]2)C3)c1-n1nccn1 473179365 FUWWGWDGZGAMFS-BPUTZDHNSA-N 443.433 2.664 0 1 IFAF CC[C@@H](c1nc2cc(C(=O)OC)ncc2[nH]1)n1cc(I)c(C)n1 587185305 RPEBBBASAJYCMD-ZDUSSCGKSA-N 425.230 2.853 0 1 IFAF COC(=O)C(=O)C[C@]1(c2ccn(C)n2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342070 LOZOEZRXPTUTNG-NFBKMPQASA-N 438.411 2.651 0 1 IFAF CN1C(=O)C[C@@H]2CN[C@](C)(C3=C4CO[C@H](c5ccccc5)OC[C@H]4ON3)c3cccc1c32 963031862 RQEJJNVIFHFMPZ-SXRIYSQISA-N 433.508 2.858 0 1 IFAF C[C@@H](CO)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(F)cn3)c2)c2cnccc21 1772570401 SYFRPNJQPGCXIP-AWEZNQCLSA-N 433.443 2.931 0 1 IFAF O=C(c1cc(-c2ccccc2)[nH]n1)N1CC[C@@H]2C=C(S(=O)(=O)Nc3ncccn3)C=C[C@H]21 1772602595 NZCBZLXDFDDAAE-OXQOHEQNSA-N 448.508 2.593 0 1 IFAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H](C(C)(C)CO)C2 1857653534 NSGMSGXQCMMMDV-OAQYLSRUSA-N 431.485 2.753 0 1 IFAF COC(=O)[C@@]12CCCCC3=C1N(CCC3)C(=O)[C@H]2CC(=O)NCCc1ccccc1OC 203469027 IYSOBIDVFDTCHD-KBMIEXCESA-N 440.540 2.984 0 3 IFAF CCCCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13833747 GOYRCQFAGVGQLH-OALUTQOASA-N 433.549 2.708 0 1 IFAF CCCOC(=O)c1ccccc1N1CCN(CCCN2C(=O)[C@H]3CCCCN3C2=O)CC1 13861470 PJNVZRIKRVAABG-OAQYLSRUSA-N 442.560 2.582 0 1 IFAF C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(C)[C@H](CCC[C@]23CO3)[C@@](C)(CCC2=CC(=O)OC2)[C@@]1(C)O 36454799 KRXVJMGQMINQIO-HYNWNCJASA-N 448.556 2.835 0 1 IFAF COc1ccc(COc2ccc3c(c2)n2ncc(I)c2n[n+]3[O-])cc1 43019508 VJZMJZMKGBCQTN-UHFFFAOYSA-N 448.220 2.708 0 1 IFAF N[C@@H](CC(=O)N1CCn2nnc(-c3ccc(F)cc3)c2C1)Cc1cc(F)c(F)cc1F 66073781 ARQBLIKEBTXMSP-OAHLLOKOSA-N 433.409 2.804 0 1 IFAF Cc1c(CC(=O)O)c2ccsc2n1Cc1ccc(S(=O)(=O)N2CCOCC2)cc1 66097601 ATPAWLVIHLGKER-UHFFFAOYSA-N 434.539 2.708 0 1 IFAF CNC[C@@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95846571 RKVKDUWOYQBGEN-FTRWYGJKSA-N 426.517 2.770 0 1 IFAF CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1 95899353 RGYFPQTYZPKXAW-ZLLBNUPZSA-N 431.533 2.614 0 1 IFAF COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@H]2CO)cc1 95907349 XJJMOYLBPQNSEP-WMQCIHAUSA-N 445.491 2.684 0 1 IFAF CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCC(=O)OC(C)C)CN1C 103207806 VOYRDMQCVVHIEU-UHFFFAOYSA-N 425.917 2.549 0 1 IFAF CCc1ccc(-n2c(SCC(=O)NC[C@@H]3CCCO3)nc3nnc(C)c-3c2N)cc1 103622969 OGGHHBVUDGXJBM-INIZCTEOSA-N 426.546 2.607 0 1 IFAF CNC(=O)c1c[nH]c(-c2n[nH]cc2CN2CCN(c3ccc(C(F)(F)F)cn3)[C@H](C)C2)c1 115169831 GXDSXMZXWLPHBK-CYBMUJFWSA-N 447.465 2.889 0 1 IFAF Cc1c(Cc2ccccc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1CO 168334590 MAPIDHQVJDJWLV-QGZVFWFLSA-N 448.571 2.601 0 1 IFAF COc1ccc(CN2C(=O)CC[C@H]2C(=O)N2CCC[C@H](CNC(=O)OC(C)(C)C)C2)cc1 169341603 PKFFECHUIYNWMX-QUCCMNQESA-N 445.560 2.950 0 1 IFAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cc(Br)cc(C(=O)O)c2[nH]1 586951688 UWWPERQZEUASDT-UHFFFAOYSA-N 431.293 2.827 0 1 IFAF CCCc1c(O)ccc2c1O[C@H](c1ccc(S(=O)(=O)NCCC(=O)O)cc1)CC2=O 587484839 HQPBMQNRZCXXMS-IBGZPJMESA-N 433.482 2.804 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2cn(C)nc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587759480 UFJZDVSZZALVSD-OVWNDWIMSA-N 438.297 2.540 0 1 IFAF CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)C[C@@H]1c1ccc(C(F)(F)F)cc1 1857564071 ZHUSGNBPGSZQLE-QGZVFWFLSA-N 427.404 2.985 0 1 IFAF CC(C=C[C@H](C)O)=CC(=O)NCC(C)(C)C(=O)C(C)(C)CNC(=O)C=C(C)C=C[C@H](C)O 2356387384 QWDUIMTWTQIEFM-PMACEKPBSA-N 448.604 2.607 0 1 IFAF CC(C=C[C@@H](C)O)=CC(=O)NCC(C)(C)C(=O)C(C)(C)CNC(=O)C=C(C)C=C[C@@H](C)O 2356387385 QWDUIMTWTQIEFM-WOJBJXKFSA-N 448.604 2.607 0 1 IFAF O=C(NCc1ccccc1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(Cl)cc3)S[C@@H]12 2356824855 GZJWLWDIOYDJJU-BCYZHJNNSA-N 431.945 2.650 0 1 IFAF COc1cccc(C(=O)CSc2nnc(CNS(=O)(=O)c3ccc(C)cc3)n2C)c1 1341279 WTNXIEOEMDPSKE-UHFFFAOYSA-N 446.554 2.586 0 3 IFAF COc1cccc(CN2CC[C@]2(C)C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1OC 61906132 CXLGZOSKMBRZAJ-OAQYLSRUSA-N 433.530 2.678 0 3 IFAF CCOC(=O)N1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1 20580853 ZBCWODOQHRBGDA-UHFFFAOYSA-N 439.437 2.885 0 1 IFAF CCNC(=O)N[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@@H]21 36362373 PLFUASUIQKMQIG-IYWMVGAKSA-N 427.457 2.881 0 1 IFAF biogenic CC(=O)N1CCC(Oc2cc3cnccc3cc2-c2ccc(S(N)(=O)=O)cc2)CC1 40937420 VNYNKUYRGDBEEL-UHFFFAOYSA-N 425.510 2.939 0 1 IFAF COc1c(N2CCN(CCC(C)=O)[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 72114820 FOYKTNYCJPAPEN-CYBMUJFWSA-N 445.491 2.672 0 1 IFAF CSCCCNC(=O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82218728 NKMMTMSVNXXYNP-TZIWHRDSSA-N 442.585 2.578 0 1 IFAF CCCNC(=O)N1CC2(C1)CN(C(=O)CCC)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95663130 ZKUQVUYIMFVMMQ-GOSISDBHSA-N 428.533 2.525 0 1 IFAF COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)C3CCCC3)[C@@H](CO)O2)nn1 95794163 ITJYKBHCNFWCLH-ZWCUEREDSA-N 428.533 2.559 0 1 IFAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1 95888234 ASJCWGXGCFMQIX-ILZDJORESA-N 431.533 2.722 0 1 IFAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95892380 CVKUXGCCCXQKFR-QRFRQXIXSA-N 446.548 2.513 0 1 IFAF Cc1ncc(CNC(=O)c2sc(-n3cnn(Cc4ccc(F)cc4)c3=O)nc2C)s1 113375432 WUYMXUBFJNKBRW-UHFFFAOYSA-N 444.517 2.681 0 1 IFAF COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CN(C(=O)OC(C)(C)C)C3)c2=O)cn1 140674243 AVUFBCPVZPCPIH-UHFFFAOYSA-N 438.488 2.545 0 1 IFAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccn(C(F)F)c(=O)c2)cc1 150560795 FIZIEQVDEPGNOZ-UHFFFAOYSA-N 434.346 2.762 0 1 IFAF O=c1nc(N2CCOCC2)[nH]c(NCCN2CCCCC2)c1-c1ccc2ccccc2n1 205743275 IGURQZZDGYAZKD-UHFFFAOYSA-N 434.544 2.720 0 1 IFAF NCCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)/C=C/c1ccc(O)cc1 238736723 SFMLRCDOOPCKCM-VOMDNODZSA-N 437.540 2.898 0 1 IFAF CCN1C(=O)[C@@H]2[C@H](c3ccc(-c4c(C)noc4C)cc3)N(CC)[C@@](C)(C(=O)O)[C@@H]2C1=O 299821572 LACNPMHTNKNMLJ-KEXUJGGDSA-N 425.485 2.799 0 1 IFAF CC[C@]1(C[C@@H](N)C(=O)O)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963417087 QJRMLDNCKYYZOV-VUMVONDWSA-N 435.480 2.727 0 1 IFAF N[C@@H]1CCCC[C@H]1Nc1nc(N2CCOCC2)nc(O)c1-c1nc2ccccc2s1 1772616912 INWXVUUYXJQYBV-ZIAGYGMSSA-N 426.546 2.977 0 1 IFAF CC1CCN(C(=O)[C@H](NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)CC1 3959714 VWKHFCPEISNOGQ-GOSISDBHSA-N 430.555 2.969 0 3 IFAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)C1CCCCC1 61905232 BQFAJXYSDKYGFB-GOSISDBHSA-N 443.363 2.825 0 3 IFAF CC1=C(C(=O)N2CCOCC2)C[C@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccccc1 61922005 FYEFDVPEBDBHFH-HXUWFJFHSA-N 439.556 2.617 0 3 IFAF N=C(N)c1ccc(NC(=O)CCC(=O)N[C@H](CC(=O)O)c2cnc3ccccc3c2)cc1 13741907 KDXUYDLPEDTZOU-LJQANCHMSA-N 433.468 2.570 0 1 IFAF CCC/N=c1\c(O)c(O)\c1=N/[C@@H](Cc1ccc(-c2c(OC)cccc2OC)cc1)C(=O)O 25999671 VGXUNPYFCYQNIR-BXQDWYBSSA-N 438.480 2.565 0 1 IFAF O=S(=O)(c1ccc(-c2ccnc(Nc3ccc(F)c(F)c3)n2)cc1)N1CCNCC1 27406382 UCALGAJMXMXUOX-UHFFFAOYSA-N 431.468 2.759 0 1 IFAF CC(C)(C)CNC(=O)COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1 29467177 ORAUEOLWORHFDT-IBGZPJMESA-N 430.545 2.636 0 1 IFAF CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cc4[nH]cccc-4n3)C2=O)cc1 102178367 DSIHLXKFYMWWPT-IBGZPJMESA-N 426.542 2.891 0 1 IFAF O=C(NCCc1ccccn1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168434499 PSCWBIQFHYABIF-KAOXLYBCSA-N 436.600 2.561 0 1 IFAF CCOC(=O)C(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2 474609005 NLPBUFDDDFGFJO-ZETCQYMHSA-N 431.301 2.567 0 1 IFAF COc1cc2c3c(c1)O[C@]1(C(=O)N(C4CC4)C(=O)c4cc(OC)cc(OC)c41)[C@@H](C2)C3=O 587434766 BZTOUPSEONKRSI-UPCLLVRISA-N 435.432 2.500 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CS(=O)(=O)N(C)C)(C(F)(F)F)N1 587704256 IDNONKHSSYVOFJ-AMIZOPFISA-N 433.265 2.771 0 1 IFAF CCOc1ccc(OCC)c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 587779203 YQXODFHMFNBWTL-UHFFFAOYSA-N 438.528 2.777 0 1 IFAF CC1=C([C@]2(C)NCCc3nc4ccccn4c32)[C@@H](c2ccc(C(=O)O)cc2)N2NC=NC2=N1 962995050 LVYNUGCHQPBAFY-YKSBVNFPSA-N 441.495 2.627 0 1 IFAF CC(=O)OC[C@@H]1O[C@@]23Oc4cccc(O)c4[C@@](O)(c4c(O)cc(C)c(c42)OC1(C)C)[C@H]3C 2356844321 NTLDKJCPDFLPTP-ZBEIUOKXSA-N 442.464 2.956 0 1 IFAF O=C(NCCCN1CCN(c2ccccc2F)CC1)[C@H]1CCC(=O)N1C1CCCCC1 4057255 QISVYEFPPSJAGV-JOCHJYFZSA-N 430.568 2.778 0 3 IFAF C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)COc2ccc(Cl)cc2Cl)C1 61925995 FLJNZDMJPYIIMG-GOSISDBHSA-N 449.356 2.609 0 3 IFAF COCCCN(C(C)=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 2487600 VSDDHILBTAWSTO-PMACEKPBSA-N 445.560 2.572 0 1 IFAF CCCCOC(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@H](C)C(=O)N1CCC[C@@H]1C(=O)O 28757042 SJZSCNBOYIWMHJ-YTQUADARSA-N 432.517 2.795 0 1 IFAF CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1cccc(Br)c1 49035531 SPHLCPSCFAGQKF-PBHICJAKSA-N 438.322 2.809 0 1 IFAF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95661963 IWWWZDOKZYPUGF-PPJWLVRDSA-N 445.494 2.628 0 1 IFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCCCC3)O[C@@H]1CO2 95889523 SDFDDXJULRMKKP-SYYKKAFVSA-N 443.544 2.865 0 1 IFAF O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2 95900488 LQLAETCVZWZFIB-JBIZMDSKSA-N 428.529 2.822 0 1 IFAF Cc1csc([C@@H](O)[C@@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)n1 148309487 VGWNPSUSZJAAIC-BEFAXECRSA-N 426.546 2.576 0 1 IFAF C[C@H](NC(=O)[C@@H](C)O)c1ccc(O[C@@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709605 QLYZZMMAZPAGCB-QMTMVMCOSA-N 435.471 2.941 0 1 IFAF CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@]2(F)CO[P@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F 209649059 OHMXRZDNFDWVSQ-KWNUSORESA-N 449.351 2.679 0 1 IFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@@H](N)C3)cc2F)cn1 212140775 RFVVZPNWDOTGCH-OAHLLOKOSA-N 427.505 2.644 0 1 IFAF Cn1cc(NC(=O)c2csc3ncc(N[C@@H]4CCCNC4)nc23)c(C(F)(F)F)n1 473156205 SXSGWFWLRWMBQS-SECBINFHSA-N 425.440 2.860 0 1 IFAF Cc1c(F)ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12 586962681 YHNVAJHJXUTETF-UHFFFAOYSA-N 442.472 2.952 0 1 IFAF Cc1c(S(C)(=O)=O)nn2c(Nc3cc(Cl)cc(Cl)c3)c3c(nc12)CCNC3=O 653793823 CWRSELIFKXREAE-UHFFFAOYSA-N 440.312 2.778 0 1 IFAF COc1cccc2c3c(cnc12)CCN[C@]31CN(C(=O)OC(C)(C)C)CC[C@H]1C(=O)O 963060574 TXWXQENCAHDTJD-HJPURHCSSA-N 427.501 2.926 0 1 IFAF Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)c(C(F)(F)F)c2)n(C)c1=O 1857601427 STMYECDZQZYEQH-UHFFFAOYSA-N 427.814 2.516 0 1 IFAF Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)CN2C(=N)NC[C@@H]2CC(C)C)cc1 1911576964 LLBOYUQWZGNOOB-PMACEKPBSA-N 444.601 2.845 0 1 IFAF COc1cc([C@@H]2OC[C@H]3[C@H]2CO[C@H]3c2ccc(OS(=O)(=O)O)c(OC)c2)ccc1O 2356330023 ODEQQZORHQBZKE-NIHZBZNOSA-N 438.454 2.666 0 1 IFAF O=C(O)c1nc(-c2sccc2NS(=O)(=O)c2ccc3ccccc3c2)[nH]c(=O)c1O 3582757 DSGPMSDUSJPPQB-UHFFFAOYSA-N 443.462 2.856 0 1 IFAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@@H]2CC(c3cccc(O)c3)=NO2)cc1 13489926 ZGAATMJAVJOTIL-FQEVSTJZSA-N 437.477 2.838 0 1 IFAF CC(C)c1cn(C[C@H]2CN(c3ccc(C4=CCS(=O)(=O)CC4)c(F)c3)C(=O)O2)nn1 13607972 IAAMYGAUILRLIF-INIZCTEOSA-N 434.493 2.768 0 1 IFAF CCCOc1ccc(NC(=S)NC(=O)OCC)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 13755585 GTJIAMAJUZVCPV-UHFFFAOYSA-N 444.517 2.864 0 1 IFAF CN(C)C(=O)c1cccnc1N1CCC(NCCOc2ccccc2-c2cncnc2)CC1 13764575 WXGIPCLOTPTJPY-UHFFFAOYSA-N 446.555 2.878 0 1 IFAF CCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(Nc2ccccc2)n1 82084306 ICODTGRXJWJLOS-INIZCTEOSA-N 449.602 2.728 0 1 IFAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cccnc2SC)C1 82200611 PLOPBYHIYXNVQI-AITUJVMLSA-N 435.590 2.623 0 1 IFAF O=C(Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12)N1CC[C@@H](O)C1 118237469 JSJOUFCSIYXYAC-RHSMWYFYSA-N 428.443 2.948 0 1 IFAF 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CCC[C@]1(CC(=O)N[C@H]2CCOC2=O)N[C@@H](C)Cc2ccc(F)c(Br)c21 587745042 UICGSJAIESPDOH-NXPJVHOHSA-N 427.314 2.940 0 1 IFAF CN(C)c1ccc(C(=O)NCCNC(=O)c2ccc(-c3ccc4c(=N)[nH][nH]c4c3)cc2)cc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c1ccccc1)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381427 ZLELEMCYSMELAS-VSKRKVRLSA-N 434.492 2.929 0 1 IFAF N[C@H](Cc1ccsc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 26158283 AXEYQIQVIRZLKE-JOCHJYFZSA-N 441.597 2.824 0 1 IFAF 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CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2c(O)nc(O)nc2[nH]1 587218950 MUYVTLFGBISVHZ-CYBMUJFWSA-N 443.460 2.854 0 1 IFAF O=S(=O)(c1ccc(F)cc1)N1CCN(c2nc(Cl)ncc2Br)CC1 1772580877 OUEGYTPVBXUIBM-UHFFFAOYSA-N 435.706 2.543 0 1 IFAF O=C(NCc1ncccc1F)c1csc(CCNCCc2nc3ccc(F)cc3[nH]2)n1 1857544426 DHGBLGYMHXLHGY-UHFFFAOYSA-N 442.495 2.997 0 1 IFAF NC(=O)C1CCN([C]2C=C(c3noc([C@@H]4CCCN4Cc4ccccc4)n3)C=CN2)CC1 2356875203 PZYGZBUKZDWMQG-FQEVSTJZSA-N 433.536 2.594 0 1 IFAF Cc1cc(N2CCC(C(=O)N3CCN(c4cccc(C)c4C)CC3)CC2)n2ncnc2n1 4092006 PKOKVYHKIGONQL-UHFFFAOYSA-N 433.560 2.615 0 3 IFAF COCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cccc(OC)c2OC)C1=O 16043191 FBGWZWQCXNNUPZ-AUSIDOKSSA-N 449.507 2.516 0 1 IFAF biogenic CCOCCN(CCOCC)C(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1F 82151781 KEVCHFFLDWXZFI-UHFFFAOYSA-N 446.523 2.635 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCCC3)O[C@H]1CO2 95888455 LDZPUANJADCVQI-DSKINZAPSA-N 443.544 2.865 0 1 IFAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)N4CC(O)C4)CC3)cc12 226070799 HBKIZXJUHANRFK-UHFFFAOYSA-N 436.487 2.670 0 1 IFAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41/C=C/C=C/C=C/CO 299811476 YLAGUKSDJBZKIZ-WCBKVXCPSA-N 439.508 2.560 0 1 IFAF COC(=O)c1cc2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2cn1 587170203 OPKWTUDUYGQZEW-LJQANCHMSA-N 440.456 2.952 0 1 IFAF CCCCNS(=O)(=O)c1ccc2nc(CNC(=O)[C@H](C)Oc3ccccc3)[nH]c2c1 587225216 NQTNUPSUWSSNCN-HNNXBMFYSA-N 430.530 2.725 0 1 IFAF COC(=O)C(=O)C[C@]1(c2ccccc2C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962957647 CDYHWQYNXCJLAC-YCRPNKLZSA-N 437.826 2.901 0 1 IFAF CC(C)(C)OC(=O)N1CCC(=O)[C@H]([C@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)C1 963228731 IMEBXYKGGWNZTG-KPFFTGBYSA-N 425.485 2.701 0 1 IFAF COc1ccc(NC(=O)c2ccc(Cc3c[nH]c4[nH]c(=N)nc(O)c34)cc2)c(C(=O)O)c1 1857558446 DJHOLCPECVFYRN-UHFFFAOYSA-N 433.424 2.626 0 1 IFAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@H](NCc3cccc(Cl)c3)CN12)Nc1ccccc1 2356840989 NDKUOFSNZUOLQE-PWRODBHTSA-N 426.948 2.790 0 1 IFAF CS(=O)(=O)c1ccc(CNC(=O)[C@@]2(C(F)(F)F)C[C@@H](CCCO)CCCO2)cc1 13829142 MLCPHCWQPWCFJO-KBXCAEBGSA-N 437.480 2.597 0 3 IFAF Cc1ccc(CC(=O)N2CCC(c3nc4n(Cc5ccccc5)[nH]nc-4c(=O)n3)CC2)cc1 103990981 RHUBXECYSUXBEC-UHFFFAOYSA-N 442.523 2.772 0 3 IFAF CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)Nc3cccc(F)c3)cc2C[C@@H]1C 169300911 KLRBJWHLBIVOQP-QKKBWIMNSA-N 445.516 2.915 0 3 IFAF CN1C[C@@H]2C[C@H]1CN2c1c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3)c2c1F 13650284 DYRLCUDRTWYEHX-KBPBESRZSA-N 429.398 2.999 0 1 IFAF CN(C)c1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1COC(C)(C)C2 64540184 DITHSWKFXOPMHH-UHFFFAOYSA-N 442.589 2.901 0 1 IFAF O=C(N[C@H]1CNC(=O)c2ccccc21)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F 95583207 OBRIVOPVLAXDPM-QFIPXVFZSA-N 442.450 2.868 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C 95691692 CAPXFCIRSRTCCK-MCFFVMPBSA-N 445.560 2.778 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)CC2CC2)Oc2c(NC(=O)C3CC3)cccc2C1=O 95833241 MULGLWHDMXCJTJ-XFQAVAEZSA-N 429.561 2.597 0 1 IFAF C[C@@H](NC(=O)[C@@H]1N[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@H]1CO)c1ccccc1 95878912 WXRUIDFDRWJESR-DTVKDGSMSA-N 433.552 2.934 0 1 IFAF C[C@]1(c2nc(NC(=O)c3nn(C(F)F)cc3Cl)ccc2F)N=C(N)OCC1(F)F 96923948 PUANGZKWYIUWGX-CQSZACIVSA-N 438.744 2.913 0 1 IFAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4c(Cn5ccc(=N)cc5)cccc4c3)C[C@H]12 377810349 HGUBOEOAXJWASZ-KHIBUBOWSA-N 429.476 2.576 0 1 IFAF CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(-n3cnnn3)cc2[nH]1 586935617 FMTKGRLHBLAXPY-KRWDZBQOSA-N 431.909 2.868 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3c(Cl)c(Cl)cnc3[nH]2)[C@H](C)O)cc1 586935628 FNOYNQMIRXPPQE-SDBXPKJASA-N 431.301 2.674 0 1 IFAF CC1=C[C@]2(CC(=O)N1C[C@H]1CCCO1)N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962699289 IHXPHEDQABOATO-ASUYLVSUSA-N 442.409 2.954 0 1 IFAF Nc1nc(N2CCOCC2)sc1C(=O)c1cc2cc(Br)ccc2oc1=O 1857633241 QKXCDCSSYOCYOB-UHFFFAOYSA-N 436.287 2.662 0 1 IFAF COc1cc(O)c2c(c1C)[C@H](C)[C@@](O)(COC(=O)c1c(O)cc(O)c(C)c1C)OC2=O 2356334987 REUACJUQRKZNRP-AMXDTQDGSA-N 432.425 2.557 0 1 IFAF O=C(N[C@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@H]12)c1cnccn1 2356763588 KVGKHDMURIGLQQ-UNMCSNQZSA-N 439.475 2.612 0 1 IFAF COc1cc(CC(=O)N2CCC(n3nccc3NC(=O)C3CC3)CC2)cc(OC)c1OC 11839068 GWCXIIYEZWVJOM-UHFFFAOYSA-N 442.516 2.664 0 3 IFAF Cc1ccc2cc(CN(C[C@H]3CCCO3)S(=O)(=O)c3ccccc3)c3nnnn3c2c1 12493510 HEGAPMRLXAQUBN-LJQANCHMSA-N 437.525 2.956 0 3 IFAF Cc1cc(CN(C)C(=O)C[C@@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)on1 59434681 NDTLYUBXPSNCLO-XMMPIXPASA-N 446.551 2.964 0 3 IFAF CC(C)CNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(Cl)cc2)C[C@@H](CO)O1 61898599 VCIGTRCQVXPDMM-ZWKOTPCHSA-N 430.940 2.940 0 3 IFAF CCOC(=O)c1nc2c(O)nc3cc(C(F)(F)F)c(-n4ccc(C(=O)O)c4)cc3n2n1 13532597 KYOPMIWBLBJLFB-UHFFFAOYSA-N 435.318 2.668 0 1 IFAF COCCN(Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1)c1nc(C)ncc1C(=O)O 13832799 UJRHILJVNPARFI-UHFFFAOYSA-N 445.483 2.983 0 1 IFAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)[C@H]2CCCCN2)sc1CO 84711517 DABZTAYFUWRJOD-ZBFHGGJFSA-N 440.928 2.674 0 1 IFAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]2CCCCN2)sc1CCO 84757161 CXKXTRRHRJSSBG-DOTOQJQBSA-N 436.965 2.578 0 1 IFAF O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95866177 ZQHBRDKWSCDSEC-ZDXQCDESSA-N 431.467 2.699 0 1 IFAF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccs1 100406038 DUZJHLXCAPABTB-JXXFODFXSA-N 440.521 2.837 0 1 IFAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@H]3[C@]41/C=C/C=C/C=C/CO 101994803 YLAGUKSDJBZKIZ-ABVNJETJSA-N 439.508 2.560 0 1 IFAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)CC1 104213852 OKSCBRDSRWBDBO-NOZRDPDXSA-N 449.599 2.598 0 1 IFAF NC1=N[C@](c2cccc(NC(=O)c3ncc(Br)cc3O)c2)(C(F)F)COC1 113657687 MRRRJQINMAQVMT-QGZVFWFLSA-N 441.232 2.650 0 1 IFAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3ccn4ncnc4c3)c2)c2cncnc21 169707953 CHKYVLNOXSVFHA-UHFFFAOYSA-N 426.440 2.933 0 1 IFAF COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c4c3CCC4)C[C@H]2C)cn1 201149791 AUJCBNXMODHUDL-QGZVFWFLSA-N 444.539 2.848 0 1 IFAF CC/C=C/C/C=C\C/C=C\CCCCCCCC(=O)OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O 238761727 OASOZYQSSVWTER-DMJBVJDKSA-N 440.577 2.921 0 1 IFAF CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2c(Br)cnc(Br)c2[nH]1 587203037 HNOCPFXKYXTLQS-QMMMGPOBSA-N 447.131 2.562 0 1 IFAF Cc1cc(Cl)c2cc(C(=O)N[C@H](CO)c3ccc([S@](=O)CC(=O)O)cc3)n(C)c2c1 1857609983 RHSOEDPOOBZLGM-BJLXPSRBSA-N 448.928 2.796 0 1 IFAF O=C(NC[C@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1)C(F)(F)F 12473229 HQKMNRGEMWIHBN-VIFPVBQESA-N 443.658 2.627 0 3 IFAF CCOC(=O)C1=CN(Cc2cccc(-c3ccc4c(c3)OCO4)c2)S(=O)(=O)N(C)[C@@H]1C 61958936 KNRCEVXTSNLYDH-OAHLLOKOSA-N 444.509 2.910 0 3 IFAF COc1cccc(CNC(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)c2ccc(C)cc2)c1 198623553 AOZJFBMFHKDXMZ-DHIUTWEWSA-N 449.551 2.916 0 3 IFAF COc1c2c(cc3oc(C)cc(=O)c13)OC(=N)[C@@H](C(N)=O)[C@H]2CC(=O)c1ccc(N)cc1 5582344 VRWBXMASPWFWQD-ORAYPTAESA-N 435.436 2.520 0 1 IFAF C[C@H]1C[C@@H](C)CN(C(=O)c2cc(Br)ccc2NC(=O)NCC(=O)N(C)C)C1 29044071 ANYUESXJKVIZBA-BETUJISGSA-N 439.354 2.777 0 1 IFAF CNCCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2N)c1 49050364 MWQMYWYAOGIVAO-UHFFFAOYSA-N 446.477 2.712 0 1 IFAF N[C@@H](CC(=O)NC1(c2ccccc2)CCS(=O)(=O)CC1)Cc1cc(F)c(F)cc1F 95562576 XQHUNZLJGVLJKJ-MRXNPFEDSA-N 440.487 2.584 0 1 IFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)C 95856916 MWCQOQYATDENRI-LBTNJELSSA-N 445.482 2.749 0 1 IFAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCN(C)CC3)c2O)c(=O)c1=O)c1ccccc1 101278108 OQCIAVOJSLDHHC-GOSISDBHSA-N 448.523 2.683 0 1 IFAF N=c1n(CC(=O)NCc2ccccc2)c2ccccc2n1CC(=O)NCc1ccccc1 101730018 ZYWDUYBUMVQBRZ-UHFFFAOYSA-N 427.508 2.555 0 1 IFAF Cn1cc(S(=O)(=O)NCCOc2cccc([C@H](CN)Cc3ccc(Cl)cc3)c2)cn1 114259130 QKQRCZOFDCTJEI-SFHVURJKSA-N 448.976 2.716 0 1 IFAF CC1(C)c2[nH]nc(Nc3nc(N)nc(Cl)n3)c2CN1C(=O)N[C@@H]1C[C@H]1c1ccccc1 115990668 HCWDWDOSGSYGIZ-WCQYABFASA-N 439.911 2.890 0 1 IFAF Cc1ccc(-c2nc(N3CCC(NS(C)(=O)=O)CC3)ccc2Br)nc1 167888813 NAOPBCISQQKFDC-UHFFFAOYSA-N 425.352 2.733 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC[C@H](CN)O1 205642482 UOSZAFGQFIRDHS-NOZJJQNGSA-N 434.472 2.835 0 1 IFAF CCS(=O)(=O)N[C@@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 218786145 PTSXTSUAZSPCBY-FXALBQAHSA-N 434.602 2.941 0 1 IFAF Cn1nc(-c2nc3ccc(C(C)(C)C)nc3[nH]2)c(I)c1C(=O)O 587180209 FDQDRGQSOTVNOM-UHFFFAOYSA-N 425.230 2.959 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2ccnn2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341468 JLAQYVHZBDOONZ-REWPJTCUSA-N 438.411 2.651 0 1 IFAF COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4c(I)cccc41)[C@@H](C2)C3=O 587429428 VEGTVFNSAOXXAI-BBATYDOGSA-N 433.201 2.895 0 1 IFAF CCOC(=O)Cc1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587777618 VBAHAEWZNKYAOW-UHFFFAOYSA-N 435.528 2.668 0 1 IFAF CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]3C=C(C)CC[C@@H](O)C1=O 2356485422 GKNWQNLEUNDXAP-FDRVNFPBSA-N 431.573 2.990 0 1 IFAF C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC(C)(C)O2 2488151 QDGNEVOTYMZFHC-YLJYHZDGSA-N 430.593 2.571 0 1 IFAF COc1cc([C@@H]2c3c(cc4c(c3OC)OCO4)C[C@@H]3COC(=O)[C@H]32)cc(OC)c1OC 13906448 SXYMZPDEDWTMMB-OMWUSAIZSA-N 428.437 2.927 0 1 IFAF biogenic C[C@H]1C[C@H](C)C(=O)[C@@H]([C@@H](CC2CC(=O)NC(=O)C2)OC(=O)CC(=O)c2ccccc2)C1 17147957 BCMABKOQTPATAU-AIUZKBQUSA-N 427.497 2.865 0 1 IFAF Cc1c(F)c(N2C[C@H]3CC[C@@H]2CN3)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F 27560384 SLKUQGFJSJAACW-CHWSQXEVSA-N 444.413 2.750 0 1 IFAF C[C@@H](O)[C@H](NC(=O)c1ccccc1)C(=O)NCCCN1CCC2(CCc3ccccc32)CC1 28569045 QXOXMRZIJUKWDF-YKSBVNFPSA-N 449.595 2.652 0 1 IFAF CCO[C@@H](Cc1cccc(C2=NO[C@H](c3ccc(OS(C)(=O)=O)cc3)C2)c1)C(=O)O 40938296 JNPBOHQFVOEQCH-PMACEKPBSA-N 433.482 2.923 0 1 IFAF COc1ccccc1C(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)nc1N 72176953 LKFCUYWUDZVYQC-UHFFFAOYSA-N 432.484 2.653 0 1 IFAF COc1ccccc1CCNc1ncc(C(=O)NCCNC(C)=O)c(-c2ccccc2)n1 82134112 LFGGTUDZBBOAIF-UHFFFAOYSA-N 433.512 2.673 0 1 IFAF Cc1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2CCCO)cc1C 82191807 LZEFJPHBGRWORT-NRFANRHFSA-N 435.528 2.869 0 1 IFAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CC1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95689986 VQXGITUCISALNO-MRUHUIDDSA-N 445.560 2.778 0 1 IFAF O=S(=O)(c1ccccc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2CCC(F)(F)F 95794229 TWVXVSBBSHKQQY-MOPGFXCFSA-N 440.487 2.842 0 1 IFAF CCC(=O)N1CC2(CN(Cc3nccs3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95868740 IRVBRWWQDQSPMS-GOSISDBHSA-N 440.569 2.683 0 1 IFAF Cc1nn(C2CCOCC2)c2sc(C(=O)Nc3ccc(N4CCNC(=O)C4)cc3)cc12 114712520 APEBFNQOTDPNEH-UHFFFAOYSA-N 439.541 2.946 0 1 IFAF O=C(NC[C@H]1CCOC1)C1CCN(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167488939 NUDLPMGLTYQNIO-GOSISDBHSA-N 449.555 2.998 0 1 IFAF CN(C)C(=O)Cn1cc(Nc2ncc3c(n2)-c2c(nn(C)c2Cc2ccccc2)CC3)cn1 169702337 KOINPRRUDKKWEJ-UHFFFAOYSA-N 442.527 2.595 0 1 IFAF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)OC[C@@]23C[C@H]4C[C@@H](O[C@]4(C)C2)[C@H]31 195223613 GUDBDPPLQKZBPQ-NSWKABSMSA-N 445.468 2.652 0 1 IFAF Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)O)cc3)n3nc(-c4ccco4)nc23)n1 224303451 QOVZGPDUOLJANP-UHFFFAOYSA-N 432.400 2.542 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Cl)nc3[nH]2)C(C)C)cc1 586932654 INFWOTQQHCIVGX-QGZVFWFLSA-N 435.937 2.923 0 1 IFAF COC(=O)[C@@H]1C[C@@H]1c1ccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1 587783796 AMKLIKVOEPVAPH-QZTJIDSGSA-N 441.509 2.527 0 1 IFAF CN(C)C[C@@H]1CCC[C@H](CN(C)C)[C@@]12N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962975725 MPRWXHOFMYFDCB-CXCSCZSYSA-N 429.939 2.952 0 1 IFAF CN(CCO)c1ccc([C@H]2N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cn1 963176242 HQNYJMDGRNZOFV-SUMWQHHRSA-N 429.826 2.871 0 1 IFAF CC(=O)N1N=C(c2cccc(OS(N)(=O)=O)c2)C[C@H]1c1ccc(C(F)(F)F)cc1 1857564070 ZHUSGNBPGSZQLE-KRWDZBQOSA-N 427.404 2.985 0 1 IFAF CCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccc(OC)cc3)C(=O)N12 1857600148 SUAMWMFVDCCFIQ-WIYYLYMNSA-N 432.542 2.645 0 1 IFAF O=C(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCN(c2ccccn2)CC1)Nc1ccccc1 2356298295 OQFAONRWSRQWMJ-MQSCRBSSSA-N 434.588 2.736 0 1 IFAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@@H]2[C@H]1O 2356309077 WUCHLTJKSMIIEI-WZGCNLPQSA-N 428.577 2.657 0 1 IFAF CCc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCC(C(N)=O)CC2)c1 3022696 WZXNGVFPUDOXJP-UHFFFAOYSA-N 433.505 2.526 0 3 IFAF COc1ccccc1CNC(=O)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 768402 NFTWVSJYKCTIND-UNMCSNQZSA-N 446.507 2.602 0 1 IFAF CNCCc1c[nH]c2ccc(CCN3C(=O)N[C@H](Cc4cccc(NC(C)=O)c4)C3=O)cc12 13603549 YGNNMHWICCXYQA-HSZRJFAPSA-N 447.539 2.594 0 1 IFAF OCc1cc([C@@H](O)CN[C@@H]2Cc3ccc(NC[C@H](O)c4ccccc4)cc3C2)ccc1O 73224086 XLLFIZZCSSXWLL-AFESJLNVSA-N 434.536 2.820 0 1 IFAF CC(C)(CO)Nc1ncc(C(=O)NC2[C@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CCCC2)n1 95575664 MPDGGGHSMKQUPM-FOKCHKIOSA-N 428.577 2.986 0 1 IFAF NC[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2ccc(CC(=O)O)cc2)CC1 101659692 MHXICYJVWPVGLT-RZUBCFFCSA-N 437.540 2.745 0 1 IFAF CC1(C)c2cc(C(=O)NCCS(C)(=O)=O)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114802276 BYXGNTKVSBMLEO-UHFFFAOYSA-N 435.505 2.684 0 1 IFAF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCN(c4ccccc4F)CC3)[C@@H]2C[C@H]1O 299824022 AJADKKGMZZDTBU-QUAYSBGESA-N 444.547 2.754 0 1 IFAF C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(Cn4ccc(=N)cc4)c4ccccc4c3)C[C@H]12 378655029 NICNLJNTVQERCG-GAQQMNMRSA-N 429.476 2.576 0 1 IFAF COC(=O)c1cc(Br)c2nc(-c3cc(S(=O)(=O)NC(C)C)c[nH]3)[nH]c2c1 586938434 JOGZEGRHNUEQJJ-UHFFFAOYSA-N 441.307 2.794 0 1 IFAF CC[C@H](C)n1cc(Cl)c(-c2nc3cc(C(=O)N4CCN(CCO)CC4)ccc3[nH]2)n1 587079763 NKTJCLRUJPKPMK-AWEZNQCLSA-N 430.940 2.801 0 1 IFAF C[C@H]1C[C@H]2CSC(=N)N[C@]2(c2nc(NC(=O)c3ccn(C(F)F)n3)cs2)CO1 1772580899 RODMHPIORBBNPR-OMQMVUIESA-N 428.490 2.878 0 1 IFAF COc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1cc(F)c(F)c(F)c1 1857552519 HGWQJEQDSLQDHF-UHFFFAOYSA-N 444.431 2.510 0 1 IFAF CC(=O)Oc1ccc2c(c1)O[C@@H]1c3ccc(OC(C)=O)c(OC(C)=O)c3CO[C@H]1C2=O 2356338010 KEBCRIMCWHJEPU-YADHBBJMSA-N 426.377 2.678 0 1 IFAF O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccn2)[C@@H]1C(=O)c1cc2ccccc2o1 2253139 ZLSCMEOYQGSVDP-YADHBBJMSA-N 447.491 2.502 0 1 IFAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCCOCCO)cc1 4041249 LWLJVZWHHUUQSV-PZJWPPBQSA-N 449.910 2.762 0 1 IFAF COC(CN1CC(=O)N2[C@@H](c3ccccc3C)c3[nH]c4ccccc4c3C[C@@H]2C1=O)OC 15953965 VKNOYTRGTAJFOT-YKSBVNFPSA-N 433.508 2.780 0 1 IFAF biogenic COc1cccc(NC(=O)[C@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)c1 16031356 IWFLRMVAYVMQBI-HYFFOGBASA-N 438.528 2.649 0 1 IFAF biogenic CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)CCCCc1ccccc1 27097605 BJEHDFJENJGXGI-VQTJNVASSA-N 432.561 2.957 0 1 IFAF CC(=O)O[C@H]1C[C@@H](C(=O)N(C)C)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 40763053 SCFOTQFUDWXWNV-WFOQEEKOSA-N 445.512 2.915 0 1 IFAF CCN(C[C@H](C)NC(=O)OCc1cncs1)C[C@H](C)NC(=O)OCc1nccs1 49033070 QURAXYQDHTYNMN-KBPBESRZSA-N 441.579 2.851 0 1 IFAF CCN1[C@H](C(=O)NC2CCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]21 95880877 ADBISPCARLOZLX-LBVMUVSTSA-N 439.531 2.697 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@H]3C2=O)CC1 100679005 YNJVCNKZQNAPMV-ZWALLPKMSA-N 435.568 2.651 0 1 IFAF CCOC(=O)[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2C 100805812 PNZRJDWZPRCYEG-YHUYYLMFSA-N 443.281 2.862 0 1 IFAF CC[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCN1C 102167644 SGHLSPGSRSXDJF-NSHDSACASA-N 430.505 2.832 0 1 IFAF COc1cc([C@@H]2c3c(cc(OC)c(OC)c3OC)C[C@H](CO)[C@H]2CO)cc(OC)c1OC 238736268 GZDNLIQJLPCMPD-QINHECLXSA-N 448.512 2.643 0 1 IFAF Cn1c(-c2cc(C(=O)c3ccc(Br)cc3)n3ccccc23)nc(O)nc1=O 473115617 ULTYQIGUBKXDHV-UHFFFAOYSA-N 425.242 2.794 0 1 IFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(C)cnc(Cl)c3[nH]2)cc1 586940511 VGRIGRXUAKCBIR-HNNXBMFYSA-N 447.948 2.870 0 1 IFAF Oc1nc(O)c(I)c(-c2nc3ccc(Br)c(O)c3[nH]2)n1 587183460 ZQAWIVUYNXDBCD-UHFFFAOYSA-N 449.002 2.504 0 1 IFAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC3(C4CCCCC4)CC3)C[C@H]3C[C@H]32)c2cnccc12 1772601213 MHCUBYZXKGNNFL-AHRSYUTCSA-N 449.555 2.852 0 1 IFAF Cc1cc(-c2noc([C@@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)O)n3)n2)ccc1F 1772623890 DBIUWIKBQRDZEO-JMSVASOKSA-N 428.424 2.853 0 1 IFAF CCOc1c(Br)cc([C@@H]2NS(=O)(=O)N=C3CCCCCN32)cc1OC 2660032 OIEVXYJHIHYXKM-MRXNPFEDSA-N 432.340 2.978 0 3 IFAF COC(=O)C1=C(c2ccc(S(C)(=O)=O)cc2)C[C@@H]2CC[C@H]1N2C(=O)NCc1ccco1 12479530 RMGWZFHIQJVCSC-HNAYVOBHSA-N 444.509 2.756 0 3 IFAF O=S(=O)(NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1)c1cccs1 58136050 RQWZVLYMKHQCFD-FQEVSTJZSA-N 428.583 2.985 0 3 IFAF NS(=O)(=O)c1ccc(CCNC(=O)c2ccc3nc(N4CCCCC4)sc3c2)cc1 8912697 WPYFSXWAWGTJOP-UHFFFAOYSA-N 444.582 2.907 0 1 IFAF CCOC(=O)C(=O)Nc1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12 40380616 XCPLJZPKKYYYBZ-UHFFFAOYSA-N 437.387 2.617 0 1 IFAF CCOC(=O)c1c2n(c3cc(N4CCN(CC(C)=O)CC4)c(F)cc3c1=O)[C@H](C)S2 40498244 JGRALVUIQHMDJU-ZDUSSCGKSA-N 433.505 2.653 0 1 IFAF CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H]1C 95688767 ISTJSGUPMUQIIL-ZOCZFRKYSA-N 448.564 2.571 0 1 IFAF CCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95703354 XIEDEXDZGNQBHW-WHSLLNHNSA-N 443.519 2.976 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95716983 VFCWJKASGFIUHM-LZGBPENZSA-N 437.540 2.950 0 1 IFAF O=C(c1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95795287 CSXAVIOBTDLUSY-WPFOTENUSA-N 431.467 2.699 0 1 IFAF O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1Cc1ccccc1 95881005 NOVCTGNRPXZUQX-PJIZGREPSA-N 434.467 2.903 0 1 IFAF O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2)C1CCC1 95899494 PRYLYKQBYRUEPT-YZBYQZESSA-N 428.529 2.822 0 1 IFAF CN(CCO)C(=O)c1cc(-c2cncnc2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144825721 MHWBVOINLPVZNJ-NRFANRHFSA-N 429.398 2.987 0 1 IFAF C[C@H]1CN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)C[C@@H](C)N1 212129102 GQASNJYFAPTKDL-GASCZTMLSA-N 441.532 2.903 0 1 IFAF COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]3CC/C(=C/C(=O)OCCN(C)C)[C@H](C)[C@H]3C(=O)[C@H](O)[C@@H]12 238769610 DFDLSTQZQLKKOB-HKXWMXMKSA-N 449.588 2.609 0 1 IFAF C=CC(=O)Nc1ccc(CN=c2[nH]c(Nc3cnn(CCOC)c3)ncc2Cl)cc1 473086036 AMYIJBBLRSDKIG-UHFFFAOYSA-N 427.896 2.875 0 1 IFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4nc(C(C)(C)C)ccc4[nH]3)cc2)CC1 586957346 ZGVKPWGIJJDVKV-UHFFFAOYSA-N 441.557 2.775 0 1 IFAF C[C@@H](N=c1[nH]c(F)nc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1ccccc1 1857574090 FQTRCZWVJFWCKK-GFCCVEGCSA-N 437.460 2.653 0 1 IFAF COc1cc([C@@H]2OC[C@@H]3[C@@H](c4ccc(OS(=O)(=O)O)c(OC)c4)OC[C@@H]23)ccc1O 2356330021 ODEQQZORHQBZKE-BBNYVJOESA-N 438.454 2.666 0 1 IFAF CC[C@H](O)[C@@H](O)CC=CCC=CCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O 2356399322 SGWBJJCEIJQCHD-UFYCRDLUSA-N 440.581 2.576 0 1 IFAF Cc1cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c[nH]cn3)C2)ccc1Br 13132222 MWSBNSSTYFLTGD-GFCCVEGCSA-N 427.324 2.520 0 3 IFAF Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)OCc4c(Cl)cccc4O3)O2)c(=O)[nH]c1=O 3641418 IMUOYDBGQMLQRT-WATLYEHWSA-N 426.749 2.686 0 1 IFAF O=C1N=C(O)C[C@@]12c1ccccc1S(=O)(=O)N2Cc1ccc(Br)cc1F 3781537 WBVUGCWQLGRRSY-QGZVFWFLSA-N 439.262 2.875 0 1 IFAF O=C(CNS(=O)(=O)c1cccc2ccccc12)N1CCN(c2ccccc2F)CC1 28705051 YCQKPUGSRZEJBB-UHFFFAOYSA-N 427.501 2.606 0 1 IFAF Cc1nn(C)c(NC(=O)CNCCCN2CCC[C@@H](C)C2)c1C(=O)c1ccccc1F 29389346 RERTYSAIDBQYCY-MRXNPFEDSA-N 429.540 2.749 0 1 IFAF CCOC(=O)CCCC(=O)N1CCc2c(c(=O)[nH]c3c2c(Cc2cccs2)nn3C)C1 82196295 ISVUVPOMAQPCSL-UHFFFAOYSA-N 442.541 2.532 0 1 IFAF CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)CC[C@H]1C 85628343 CLZSXYPDBDXMFN-VQIXPAPJSA-N 449.592 2.812 0 1 IFAF biogenic,in-vitro COc1ccc(CN2CC3(CN(C(C)=O)C3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)cc1 95796511 KGEFONGMHZUKCP-QHCPKHFHSA-N 449.551 2.845 0 1 IFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(N[C@H]4CCCc5ccccc54)nc23)N1 205048774 OZZBFQLRJPTXLV-PGLQMZEQSA-N 429.484 2.973 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1C[C@@H](N)CCO1 205644991 SFIDXKZRNIJEDQ-TVQRCGJNSA-N 434.472 2.835 0 1 IFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@H]3CO)cc2F)cn1 224768639 DQVMLXCGXSJBEC-HNNXBMFYSA-N 428.489 2.677 0 1 IFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3c(Br)ccnc3[nH]2)c1 587232083 SOSUCBIVMZGFQK-UHFFFAOYSA-N 446.305 2.668 0 1 IFAF CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587517143 HTEZONCZCCAPCC-NZQKXSOJSA-N 426.469 2.812 0 1 IFAF O=C(OCc1ccccc1)N1CCO[C@H](C(=O)n2ncc3ccc(Cl)cc3c2=O)C1 587654521 KVPCTBMCPUEMBB-SFHVURJKSA-N 427.844 2.728 0 1 IFAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1)N1CCN[C@@H](CO)C1 1772601280 FTJAPQFLCMDRST-CQSZACIVSA-N 432.402 2.847 0 1 IFAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccccc1C(F)(F)F 198622165 QAAKRAPFISRDBX-UHFFFAOYSA-N 446.473 2.864 0 3 IFAF COc1ccc(C[C@@]2(CCC(=O)N(C)CCn3nc(C)cc3C)CCC(=O)N2)c(F)c1 11966047 NTAAIXXXNLADCW-QHCPKHFHSA-N 430.524 2.778 0 1 IFAF COc1ccc(-n2nc3c(NC(=O)c4ccc(N)cc4)nc4ccccc4n3c2=O)cc1 84596812 FBYKFERGBCFEJR-UHFFFAOYSA-N 426.436 2.877 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95711588 HBFMRNNRINOYOM-GXZWQRSESA-N 429.492 2.586 0 1 IFAF O=c1c(NC[C@H](O)CO)nc2ccccc2n1C1CCN(C2CCCCCCC2)CC1 114709547 GGHWXCOOJVZLNV-FQEVSTJZSA-N 428.577 2.911 0 1 IFAF O=C(NO)[C@H]1C[C@H](OC(=O)N2CCCC2)CC[C@@H]1C(=O)N1CCC(c2ccccc2)CC1 118233116 ZQQITVPPJYESAU-HKBOAZHASA-N 443.544 2.915 0 1 IFAF O=C(CN1CCOCC1)N1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)nc2)CC1 166911531 BCPIDQLZJJEHPO-UHFFFAOYSA-N 447.539 2.577 0 1 IFAF C=CC(=O)Nc1ccc(OC)c(N=c2[nH]c(=Nc3ccccc3C(N)=O)c3cc[nH]c3[nH]2)c1 1857550996 CCBRJMCGHRTXRT-UHFFFAOYSA-N 443.467 2.521 0 1 IFAF C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1 13478803 SZSYXAMBJQHJDE-AJVJWRDQSA-N 436.512 2.673 0 3 IFAF COc1ccc(-c2noc(CN3CCC[C@H](C(=O)NCc4ccco4)C3)n2)cc1OC 9225980 PJSNCQKJGMTOER-INIZCTEOSA-N 426.473 2.875 0 1 IFAF COc1cc(O)c(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC 14616656 LQWYACWFYYOVGS-UHFFFAOYSA-N 434.397 2.923 0 1 IFAF biogenic CN(C[C@H](O)CNCCc1c[nH]c2ccccc12)S(=O)(=O)c1cccc2cnccc12 29129642 CBQHSLBOCRLEEI-LJQANCHMSA-N 438.553 2.530 0 1 IFAF C[C@H]([C@](O)(Cn1cncn1)c1ccc(F)cc1F)S(=O)(=O)CCCCCCCCO 29244630 YGOYPBDVLQNBON-OXQOHEQNSA-N 445.532 2.580 0 1 IFAF CN1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1 40953753 XXHROJHHXVCFML-UHFFFAOYSA-N 449.584 2.819 0 1 IFAF CN(C)C(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1 95796942 XPKHBHSMJCFLDQ-LMNJBCLMSA-N 443.544 2.674 0 1 IFAF Nc1ncc(-c2cccc(-c3cn[nH]c3)c2)nc1C(=O)NC1[C@@H]2CC3C[C@@H]1CC(O)(C3)C2 101503482 QFSCDERTPOBRFJ-ZFVDLTDPSA-N 430.512 2.785 0 1 IFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@@H]3CO)cc2F)cn1 224768516 DQVMLXCGXSJBEC-OAHLLOKOSA-N 428.489 2.677 0 1 IFAF CC1=CC(=O)O[C@@H]2C[C@@H](CC[C@H](C)C=CCC1)O[C@@](O)([C@@H]1CSC(=O)N1CO)C2 299807054 OFLWPNGXBLYXIX-JYTGUGRZSA-N 425.547 2.966 0 1 IFAF COc1ccc(NC(=O)NC2CCN(CCn3c(=O)ccc4ncc(F)cc43)CC2)cc1 299823184 DSJKIGBCOSPOLR-UHFFFAOYSA-N 439.491 2.830 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(F)c(F)c(F)c(F)c3[nH]2)[C@@H](C)O)cc1 586937251 LLUDJEYVQPNYKP-NXSYQRQQSA-N 433.383 2.528 0 1 IFAF CC1=C(c2ccc3nc([C@@H](CC(=O)O)NC(=O)OCc4ccccc4)[nH]c3c2)NNC(=O)C1 587208146 ZYAXELCKXICJPG-GOSISDBHSA-N 449.467 2.761 0 1 IFAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(C(=O)OC)c(OC)c3[nH]2)cc1 587227919 BLCKLLJKAQWFRD-UHFFFAOYSA-N 426.429 2.857 0 1 IFAF O=c1c2cc(-c3ccc(Br)cc3)n(-c3ccccc3)c2ncn1C[C@H](O)CO 1857656111 PUNNAAHSQXDGSS-KRWDZBQOSA-N 440.297 2.970 0 1 IFAF O=C(Nc1cccc2ccccc12)c1ccc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)nc2c1 61904641 LKOQAWXJCPYWSX-CWJKEVGVSA-N 436.489 2.856 0 3 IFAF O=S(=O)(c1sccc1Br)n1c(CN2CCOCC2)nc2ccccc21 203475467 DECFZHXNAXHMLD-UHFFFAOYSA-N 442.360 2.930 0 3 IFAF CCN(CC)CCN1C(=O)[C@@](O)(c2ccccc2)c2c1cc(C(N)=O)cc2C(F)(F)F 28341726 VAEJGCPNIKWEIU-OAQYLSRUSA-N 435.446 2.729 0 1 IFAF O=C(NCCN1CCOCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 72180869 JXTHWYAJDHDFKC-UHFFFAOYSA-N 436.516 2.506 0 1 IFAF COCCCN[C@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 82180350 HMNFHXMXNTZXNO-QFIPXVFZSA-N 445.604 2.901 0 1 IFAF CCOCCC(=O)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)C[C@@H](CC)N2 82208092 SJRQGJLKBBUKMR-GOSISDBHSA-N 436.512 2.781 0 1 IFAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CCn3cc(C4CCCC4)nn3)O[C@H]2CO)cc1 95796923 AEHUBNOKDRALPB-VCOUNFBDSA-N 448.589 2.521 0 1 IFAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3cncc(Cl)n3)CC1)[C@H]1C=C[C@H]2CCC1 100679107 JWYMJWDIWFHMKV-JYWFKMLOSA-N 443.979 2.620 0 1 IFAF Cn1c(=O)n(C[C@@H]2CC2(F)F)c2ccc(C3=C[C@H]4CN(C(=O)c5ncco5)C[C@@H]4C3)nc21 145232932 RRUVLKVKZHRSAI-KKUMJFAQSA-N 441.438 2.554 0 1 IFAF Cc1nc([C@](C)(NC(=O)c2cc(OCC(F)(F)F)c(C3(F)COC3)cn2)C2CC2)no1 146490363 XGJVWIAMHQEAER-QGZVFWFLSA-N 444.385 2.964 0 1 IFAF Nc1ncnc2c1sc1cc(-c3cccc(C(=O)NCC(=O)N4CCOCC4)c3)ccc12 203679454 WHUBHFOPVAPFDR-UHFFFAOYSA-N 447.520 2.682 0 1 IFAF O=C(c1ccc2nc([C@@H]3SCCc4sccc43)[nH]c2c1)N1CCN(CCO)CC1 587036617 HPTNREQZSNRPJL-LJQANCHMSA-N 428.583 2.753 0 1 IFAF COC(=O)[C@H]1C[C@@H]1c1ccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1 587783795 AMKLIKVOEPVAPH-MSOLQXFVSA-N 441.509 2.527 0 1 IFAF C[C@@H]1CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)CCN1C1COC1 653686445 CPWAXZRSOYLLDI-GFCCVEGCSA-N 432.475 2.509 0 1 IFAF CON(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cl)ccc1O 1772627989 WVDBTWWOSGINKX-IRXDYDNUSA-N 441.956 2.741 0 1 IFAF C[C@]1(O)CCC[C@@H]2c3c(cc4oc(CO)c(CCO)c(=O)c4c3OC3CCCC3)O[C@H]21 2356612013 RIRYOHBUQCGXCU-PQRODAJWSA-N 430.497 2.921 0 1 IFAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCOCCO 4205715 RYDHSGOPVSVZGG-FPOVZHCZSA-N 432.904 2.956 0 1 IFAF O=C1Nc2ccc(Br)cc2C(=O)N2CCN(C(=O)NC3CCCCC3)C[C@H]12 4236004 OKZHLAKRILNSAS-MRXNPFEDSA-N 435.322 2.570 0 1 IFAF biogenic O=C(O)CCC(=O)N1CC[C@@H]2[C@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1 4236373 BXWKDOYLYAWZLZ-APWZRJJASA-N 445.472 2.690 0 1 IFAF biogenic O=C1NC(=O)[C@@](Cc2ccccc2)(C2CCN(Cc3cccn3-c3cccnc3)CC2)N1 12047475 DDNPBWCARZPIIL-RUZDIDTESA-N 429.524 2.905 0 1 IFAF COc1cc(C[C@H]2C(=O)O[C@H](OC)[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC 40846711 VNANGTQGDNXBKZ-LNPFQXMTSA-N 430.453 2.988 0 1 IFAF COc1cc(N[C@@H](C)CCCN2C(=O)[C@@H](C)N(C(=O)CN)C2(C)C)c2ncccc2c1 45254550 AVXGQHVURUOTAB-JKSUJKDBSA-N 427.549 2.578 0 1 IFAF Cc1noc(C)c1-c1cncnc1N[C@@H](Cc1ccc(OC(=O)N(C)C)cc1)C(=O)O 66074766 PSUBZHJGIYPUCZ-KRWDZBQOSA-N 425.445 2.917 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95715242 MESVOQYCHQLEES-XFQAVAEZSA-N 436.574 2.501 0 1 IFAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CC3)O[C@@H]1CO2 95891857 VSNLALAZNUYBBU-YFVAEKQCSA-N 443.544 2.578 0 1 IFAF CCOC(=O)[C@@H]1[C@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2O[C@]1(C)O)OCO3 105473041 YSGQHASRQDLYFR-DXIQSLLYSA-N 432.425 2.550 0 1 IFAF Cc1cccc(N2CCN(Cc3cn[nH]c3-c3ccc4oc(=O)[nH]c(=O)c4c3)CC2)c1C 144037664 GXALTZIXKSNMGV-UHFFFAOYSA-N 431.496 2.810 0 1 IFAF CC(C)(c1nc(-c2ccc(F)c3[nH]ccc23)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O 218304371 AHVXXMNBSSNGJJ-LBPRGKRZSA-N 446.504 2.641 0 1 IFAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(Cl)ncc(Cl)c2[nH]1 587180712 XPQYOCUXTVFIAX-UHFFFAOYSA-N 438.012 2.968 0 1 IFAF Oc1ncnc2c(-n3cc(CCN4CCC(Cc5noc(C6CC6)n5)CC4)cn3)nccc12 653735527 FWXNBMPVCHFMRX-UHFFFAOYSA-N 446.515 2.674 0 1 IFAF COc1ccc2nc(CO[C@@H]3CN(Cc4ccc(S(C)(=O)=O)cc4)C[C@@H]3F)[nH]c2c1 2356307551 BLIJOTCTRVRJAF-FXAWDEMLSA-N 433.505 2.714 0 1 IFAF CCCCCCC(=O)CCCCCCC=C[C@H](OC(C)=O)[C@H](O)[C@H](O)[C@@](C)(N)C(=O)O 2356820000 FGZWUZGSOGCWLM-VVSUKSJXSA-N 443.581 2.878 0 1 IFAF COC(=O)[C@H](O)C[C@H](OC)c1c(O)c(OC)c(C)c2c1Oc1c(C)cc(O)cc1OC2=O 2356869048 XHKSUZNDAMTMLB-OLZOCXBDSA-N 448.424 2.660 0 1 IFAF COc1ccc([C@@H](OC(C)=O)[C@H]2COC(=O)[C@@H]2C(=O)c2ccc3c(c2)OCO3)cc1OC 66259037 VPEDPWUASQDKTN-GJULWVSJSA-N 442.420 2.709 0 1 IFAF in-vitro Cc1cn2c(-c3cncnc3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1 72123545 MOFPVHXLUOGXDQ-UHFFFAOYSA-N 448.918 2.937 0 1 IFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCCN(CCc2ccccc2)C1)C1CCCCC1 73197929 CAFLULIZDAEVDZ-OYDLWJJNSA-N 442.648 2.873 0 1 IFAF CN(C[C@@H](O)c1ccccc1)c1ccc(CCNC[C@H](O)c2ccc(O)c(CO)c2)cc1 73224084 JHGYOHODXBDVBO-IZZNHLLZSA-N 436.552 2.920 0 1 IFAF COc1cc(C[C@@H]2[C@H](Cc3cc(OC)c4c(c3)OCO4)CO[C@@H]2O)cc(OC)c1OC 85833558 ADGULOHTKSMBCP-LNPFQXMTSA-N 432.469 2.816 0 1 IFAF biogenic COc1cccc(CN2CC3(CN(C(C)=O)C3)c3c(n(C)c4cc(OC)ccc34)[C@@H]2CO)c1 95868567 TWFABVMBRNMOLD-QHCPKHFHSA-N 449.551 2.845 0 1 IFAF O=C(CCN1CCCC1)N1CC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166653227 CTUKSDGXNDQIFT-UHFFFAOYSA-N 435.528 2.705 0 1 IFAF O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccn2)[C@H]1C(=O)c1cc2ccccc2o1 169687247 ZLSCMEOYQGSVDP-FCHUYYIVSA-N 447.491 2.502 0 1 IFAF CNC(=O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1 204145884 NKOUTELHRIQKFT-UHFFFAOYSA-N 432.484 2.932 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)c(F)c(F)c3[nH]2)[C@H](C)O)cc1 586939962 YJAGPISBQJCDFJ-VXJOIVPMSA-N 431.848 2.904 0 1 IFAF COC(=O)c1cc(Cl)c2[nH]c(CNC(=O)CNC(=O)OCc3ccccc3)nc2c1 587227818 YYWBKJJVMZMSRM-UHFFFAOYSA-N 430.848 2.546 0 1 IFAF CC(C)Oc1cc2c(cc1NC(=O)c1ccccc1O[C@@H]1CCN(C)C1)n(C)c(=O)n2C 653827673 HODHIQXUBGHORO-MRXNPFEDSA-N 438.528 2.999 0 1 IFAF COCc1nc(-c2c(C)nn(C)c2-c2ccc(C(F)(F)F)cc2)n2c1c(=O)[nH]c(C)[n+]2[O-] 1772605675 WHPQNBKQVPSZHC-UHFFFAOYSA-N 448.405 2.506 0 1 IFAF O=C(NC[C@H](O)CO)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772640330 PIDZRJZOTALLIN-CKDFRHGISA-N 429.480 2.955 0 1 IFAF O=C(NC[C@@H](O)CO)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772640331 PIDZRJZOTALLIN-SXAWMYDMSA-N 429.480 2.955 0 1 IFAF CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C[C@@H](O)c1ccccc1 1857583025 NMXJYHHOVIHSBO-HXUWFJFHSA-N 432.484 2.646 0 1 IFAF CN(Cc1ccccc1)Cc1cn(C[C@@H]2C[C@H]3CCN2C[C@@H]3C(=O)NCc2ccco2)nn1 2356299842 HRNAZPCXZKSTOP-SFLYRZDNSA-N 448.571 2.530 0 1 IFAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3Cl)[C@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356754696 RHKFLXSBHKASJB-YCSIXTNKSA-N 448.922 2.561 0 1 IFAF COc1c(N2CC[C@@](CF)(CN(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 27559381 GBMIWVMMLVLNAY-JOCHJYFZSA-N 435.471 2.910 0 1 IFAF CCCc1ccc(OCC(=O)NCCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 40466890 CEADQQISPVRJBU-UHFFFAOYSA-N 431.577 2.736 0 1 IFAF CC(C)Oc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F 95573212 RPLIQXGXCXIYIQ-QOOYFGEHSA-N 445.388 2.770 0 1 IFAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CCCC3)[C@H](CO)O2)nn1 95794380 ITJYKBHCNFWCLH-KPLVRAHFSA-N 428.533 2.559 0 1 IFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]2N1CCC 95879388 HWNJZFGSXCBBJP-KEIPIJCRSA-N 435.568 2.919 0 1 IFAF CC(C)(CO)Nc1ncc(C(=O)N[C@H]2[C@H]3CC4C[C@@H]2C[C@](O)(C4)C3)c(C2CCCC2)n1 101585121 MPDGGGHSMKQUPM-GDAMDIACSA-N 428.577 2.986 0 1 IFAF CC1=C[C@@H]2C[C@@H]1[C@H]1C(=O)N(c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C(=O)[C@H]21 104052833 CDSLEGLABBJAPL-ZWQIFLOQSA-N 438.509 2.596 0 1 IFAF Cc1csc([C@H]2NCCn3c(-c4cccc(Cl)c4)c4c(=O)n(C)c(=O)n(C)c4c32)n1 209533424 CUCGEJJYGQZQCV-HNNXBMFYSA-N 441.944 2.817 0 1 IFAF NC1=N[C@@](c2cc(NS(=O)(=O)c3ccc(Cl)cn3)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 225700108 IELPNUBNHREWFS-XTQGRXLLSA-N 446.838 2.869 0 1 IFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccn2)C[C@@H]1c1ccc(F)cc1F 1772583022 XHJOIRKFCOJNKZ-LJQANCHMSA-N 435.496 2.575 0 1 IFAF CNC(=O)c1cnc(Nc2ccc(OC)c(F)c2)cc1N[C@@H](c1ccccc1)[C@H](O)CO 1772613036 JCKCNGWRVGOVOL-KNQAVFIVSA-N 440.475 2.839 0 1 IFAF CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(OC3CCOCC3)cc2)CC1 1857556340 INJCVXPPSSPECW-UHFFFAOYSA-N 438.503 2.834 0 1 IFAF Cc1cccnc1[C@@](O)(c1ccc(F)cc1)c1nc2ccc(C(=O)NC[C@@H](C)O)cc2n1C 1857579802 LHPMAQSABZZYGN-CPJLOUKISA-N 448.498 2.811 0 1 IFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N1C(=O)N(c3ccc(OC)cc3)C(=O)[C@@]21C 15936626 QZRAJORBFCKZFY-KYCQWFEFSA-N 447.491 2.907 0 3 IFAF COc1ccccc1-c1ccnc(-n2ncc(C(=O)N[C@H]3CCCCNC3=O)c2C2CC2)n1 12121674 LHBONCQSYUPXPN-IBGZPJMESA-N 446.511 2.614 0 1 IFAF O=C(CCCOCCc1ccccc1)NCCNCCc1ccc(O)c2[nH]c(=O)sc12 13524269 VSDSVOTVSJQZSZ-UHFFFAOYSA-N 443.569 2.583 0 1 IFAF CN1CCN(c2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)c[nH]c3=O)cc2)CC1 13680572 OLQJOCFRZLUUEL-UHFFFAOYSA-N 432.480 2.775 0 1 IFAF C[C@H](C(=O)NCCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15953945 CPFKTTQCEPZJGA-PUAOIOHZSA-N 430.508 2.951 0 1 IFAF biogenic COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2c(C)nn(C)c2C)cc1 20239844 PBTUPTLNBQCZOI-UHFFFAOYSA-N 434.562 2.690 0 1 IFAF CCNC(=O)C(CC)(CC)C(=O)N[C@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 28822900 ISYBSPODGQIOTR-OAQYLSRUSA-N 434.540 2.885 0 1 IFAF Cc1ccccc1/C=C/C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5 36221614 HZDFHSBNWGNVNS-LDHJJSPKSA-N 444.531 2.891 0 1 IFAF CC(C)CC(=O)O[C@@H]1CC[C@]2(C)[C@H]([C@H](O)C[C@H]3C[C@](O)(CO)[C@H]4CC[C@]32C4)[C@]1(C)CO 59779141 SISDWSWQMNJRHZ-FLYLZWCYSA-N 438.605 2.654 0 1 IFAF Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5cccnc5)CC(=O)N4[C@H]3CO)cc2)cc1 95869555 ILADHFOUDJHQSQ-GIFXNVAJSA-N 427.504 2.868 0 1 IFAF COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccs1 169353783 DUZJHLXCAPABTB-TWOQFEAHSA-N 440.521 2.837 0 1 IFAF CN1CCN(c2nccn3c(-c4ccnc(N[C@H](CCN)c5ccsc5)n4)cnc23)CC1 169701253 QUGOGKYQIGBDNP-QGZVFWFLSA-N 449.588 2.502 0 1 IFAF O=C(NC[C@H]1CN(c2ccc(N3CC[C@H](O)C3)c(F)c2)C(=O)O1)c1ccc(Cl)s1 200661625 HYLFUJWLOLVJRE-STQMWFEESA-N 439.896 2.867 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)[C@@H](C)CC 299875887 DQZAYHBLUVBFKW-YNIDDFKDSA-N 432.561 2.671 0 1 IFAF O=S(=O)(NCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccc(F)c(F)c1F 587134074 KTYYCBRMCRUGSY-UHFFFAOYSA-N 445.732 2.873 0 1 IFAF Nc1ccc(-c2ccc3nc(CNC(=O)CNC(=O)OCc4ccccc4)[nH]c3c2)cc1N 587227747 VKLNXUWHKZDRCZ-UHFFFAOYSA-N 444.495 2.937 0 1 IFAF CN1[C@@H](C(=O)O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O 587531129 JUKJBFDHIKXCCY-RBBKRZOGSA-N 427.478 2.513 0 1 IFAF C[C@@H](Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1nccn1C 653682165 ZCRLKBVBDWDHIV-COXVUDFISA-N 433.516 2.849 0 1 IFAF O=C(C1CCN(c2cc(N3CCOCC3)ncn2)CC1)N1CC[C@@H](Cc2ccccc2)C1 1857546418 ITPYWDKTRNIWHG-NRFANRHFSA-N 435.572 2.621 0 1 IFAF CC(=O)Nc1ccc(S(=O)(=O)N2C[C@@H](F)[C@H](OCc3nc4ccccc4o3)C2)cc1 2356298761 AAOZGCNLGZRORS-VQIMIIECSA-N 433.461 2.714 0 1 IFAF CCOc1c(Br)cc([C@H]2NS(=O)(=O)N=C3CCCCCN32)cc1OC 2660031 OIEVXYJHIHYXKM-INIZCTEOSA-N 432.340 2.978 0 3 IFAF CCCSc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC 36386470 AGYHSCJITHWKGG-ZQAYVECASA-N 446.569 2.881 0 3 IFAF CC1CCN(C(=O)c2cnc(N3CCC[C@H](C(N)=O)C3)nc2-c2ccc(F)cc2)CC1 82140845 HJWCCVVNSCDLCO-KRWDZBQOSA-N 425.508 2.857 0 1 IFAF COc1cnc(N2CCOc3cc(S(=O)(=O)Nc4nccs4)ccc32)c(OC)c1 220236705 CVOCTPVLHFXKLG-UHFFFAOYSA-N 434.499 2.887 0 1 IFAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@H]2ON=C(Br)[C@H]2C1 473156060 SHWQLRPDJNVQSQ-SOUVJXGZSA-N 438.322 2.688 0 1 IFAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2cccc(OCCN3CCOCC3)c2)N1 963239122 ZWUDRZLNVGXYIL-DNQXCXABSA-N 433.508 2.634 0 1 IFAF CN(Cc1ccccc1)C(=O)[C@@H]1O[C@H](CCN2CCN(c3ccccc3)CC2)CC[C@H]1O 2356300259 CPUAEVNUBTZPJL-ISJGIBHGSA-N 437.584 2.766 0 1 IFAF CCOC(=O)c1ccc(NC(=O)c2[nH]cnc2C(=O)N2CCN(c3ccccc3)CC2)cc1 15952251 QHJJQDGMEUECLN-UHFFFAOYSA-N 447.495 2.801 0 3 IFAF COC(=O)[C@]12CCCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCOCC1)C2 199206335 SYPZUPWEAUYIPK-NLFFAJNJSA-N 440.540 2.901 0 3 IFAF COCCCNC(=O)[C@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2160823 YKWPKKFJCDNUIB-YADARESESA-N 440.544 2.771 0 1 IFAF biogenic CN1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)NC3CCCCC3)c2=O)CC1 25409892 VEODJJUQRHPIGF-MSOLQXFVSA-N 427.593 2.816 0 1 IFAF biogenic COc1ccc2c(c1)CO[P@@](=O)(OC[C@@H]1CC[C@@H](n3cnc4c(N)ncnc43)O1)O2 29329285 KIVOXFXIRSBNQB-IYHDKUBDSA-N 433.361 2.829 0 1 IFAF Cc1ccc(CN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 40564148 RDGBMHVGYQWFOU-QHCPKHFHSA-N 427.499 2.570 0 1 IFAF COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NS(C)(=O)=O 73279270 DYVHPJBHLVNHSQ-CYBMUJFWSA-N 440.543 2.605 0 1 IFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H]3CCCC[C@H]3O)N(C(=O)c3ccco3)C2)c1 299874696 BUZJAPSMEYHBMP-PLACYPQZSA-N 442.512 2.508 0 1 IFAF C[C@]1(c2ccc(NS(C)(=O)=O)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962626543 BQDDNIZEUCQJNY-XZOQPEGZSA-N 439.537 2.968 0 1 IFAF CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(C(=O)[C@@H]5CCCO5)CC4)ncn3)c2c1 1772592730 VDDZKWFNBWOICN-FQEVSTJZSA-N 436.516 2.635 0 1 IFAF C[C@]12CC[C@H]3[C@](C)(C1=CC[C@@H]2[C@@H]1CCOC1)[C@H](O)[C@@H]1OC[C@]2(C)[C@@H](O)C[C@H](O)[C@@]3(C)[C@@H]12 2356807425 XTAGTVJUEBVTLP-FHXQWVSKSA-N 432.601 2.919 0 1 IFAF CC[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)c2cc(Cl)ccc2O1 8583709 FUYVEDIRONWNRU-GFCCVEGCSA-N 435.889 2.987 0 3 IFAF O=C(C1=C[C@H](c2ccc(Br)cc2)C[C@H](OCCCCO)O1)N1CCOCC1 13656813 YNLIFEKUUUXABR-QFBILLFUSA-N 440.334 2.811 0 3 IFAF CCOc1ccccc1C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1 198623361 NFPWGYMXDSMBAQ-FCHUYYIVSA-N 449.551 2.997 0 3 IFAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 13671675 HHOJHFKKQUQMQF-NFQUHZNNSA-N 449.473 2.956 0 1 IFAF COc1cccc(CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1 20355063 IJEOCHOGLPZVPU-IBGZPJMESA-N 439.537 2.961 0 1 IFAF Cc1ccc(Nc2nccc(-c3sc(N)nc3C)n2)cc1S(=O)(=O)N1CCOCC1 35984693 OQWUAZIPUCLTLQ-UHFFFAOYSA-N 446.558 2.564 0 1 IFAF O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)[C@@H]1COC(c2ccccc2)=N1 49068343 RWGWFVGUGLMQMY-SFHVURJKSA-N 429.402 2.807 0 1 IFAF COc1c(C)nc(C)nc1C(=O)NCCN1CCN(c2cccc(Cl)c2Cl)CC1 64527090 CLZVMJZVHPVNNR-UHFFFAOYSA-N 438.359 2.961 0 1 IFAF NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCc3ccccc3)c(-c3ccccc3F)n2)C1 82160024 CAKGBHATADAHKR-KRWDZBQOSA-N 433.487 2.914 0 1 IFAF CCCNC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H]1C 95688169 IYBONAPYVNZMDF-XFQAVAEZSA-N 448.564 2.571 0 1 IFAF O=C(c1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95795027 ZLPGUURDRHYGHW-FIXSFTCYSA-N 431.467 2.699 0 1 IFAF O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95795154 POYXIPLFSJWUBD-OFTBERMSSA-N 446.547 2.781 0 1 IFAF CN(C)C(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1 95867005 XPKHBHSMJCFLDQ-DSKINZAPSA-N 443.544 2.674 0 1 IFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCc3cc(Cl)ccc32)CC1 101500627 CXQZLLASRGZUFU-RHNCMZPLSA-N 427.998 2.705 0 1 IFAF Cc1c(Cc2cccc(NS(N)(=O)=O)c2)c(=O)oc2c(F)c(OC(=O)N(C)C)ccc12 103251026 ULERIKQXJLZMMV-UHFFFAOYSA-N 449.460 2.507 0 1 IFAF CC1(O)CN(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)C1 118239365 KTHSAJOEFMMLBZ-QGZVFWFLSA-N 428.443 2.948 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3cccc(C4(S(C)(=O)=O)CC4)n3)C2)cc1 169709301 DQVJSGCQILSRGN-JXFKEZNVSA-N 443.569 2.970 0 1 IFAF COc1cc2c(C)c(-c3ccc(C(=O)N4CCN(C)CC4)s3)c(=O)oc2c(C=O)c1O 220383595 FRQFMNWPWIEWHI-UHFFFAOYSA-N 442.493 2.744 0 1 IFAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1 587228033 FDMLMINQRUVVOB-UHFFFAOYSA-N 437.500 2.894 0 1 IFAF CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)CC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435301 FGLSHJSNNPIIML-IOZGHAEBSA-N 435.476 2.793 0 1 IFAF CN1CCN(c2ccc(-c3cn4c(-c5ccc(C(=O)N(C)C)cc5)cnc4cn3)cn2)CC1 653757338 FRHIGJMOBUQTJW-UHFFFAOYSA-N 441.539 2.912 0 1 IFAF CC(C)CS(=O)(=O)n1ccc2c(-c3ccc(O)cc3)cc(N3CCN(C)CC3)nc21 653848804 YLOWHETUDKIVOI-UHFFFAOYSA-N 428.558 2.995 0 1 IFAF CC(C)(C)OC(=O)N1CC2(C1)OC[C@@]21c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962674613 VSSYIIHRQVGHJI-BJKOFHAPSA-N 439.512 2.548 0 1 IFAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(OCC(F)F)c2c(CO)n1)c1ccccc1 1772607208 UYPXAKHXGUWPSB-KRWDZBQOSA-N 435.431 2.728 0 1 IFAF OC[C@H]1[C@@H]2C[C@]2(n2cc(-c3ccccc3)c3c(Nc4ccccc4)ncnc32)[C@H](O)[C@@H]1O 1857541808 GGJHFBQUJBRFCC-RWKCYHQCSA-N 428.492 2.901 0 1 IFAF O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@@H]1N1CCN(CCO)CC1)c1ccccc1 19972564 JQAJLVIVGYEBAG-ZEQRLZLVSA-N 437.565 2.524 0 3 IFAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)Cc1cc(F)ccc1F 61930002 VEBNDBACALDDIR-QGZVFWFLSA-N 448.900 2.718 0 3 IFAF COc1cccc(C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)NCc2ccccc2)c1 198623929 GYOKJOACOVRAHI-FCHUYYIVSA-N 435.524 2.607 0 3 IFAF COc1cc(C[C@@H]2[C@@H](Cc3cc(OC)c4c(c3)OCO4)CO[C@H]2O)cc(OC)c1OC 15271228 ADGULOHTKSMBCP-NXHTTZLHSA-N 432.469 2.816 0 1 IFAF biogenic CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@](C)(Cc1ccccc1)C(N)=O 29393530 SAUWLAWCAKJKAX-NTKDMRAZSA-N 425.529 2.725 0 1 IFAF CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCC2)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1 66066471 AKMCXNQIYOMGQU-BHEKSSHISA-N 449.611 2.900 0 1 IFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)NCCCSC)N(C(=O)c3ccco3)C2)c1 82220879 RQBISOZBRNCRGX-RTBURBONSA-N 432.542 2.957 0 1 IFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)C 95709237 YORPSFHRWLJIJM-QYWGDWMGSA-N 436.549 2.823 0 1 IFAF COCCn1c(-c2ccccc2Cl)nc2c(N3CCN4C(=O)CC[C@H]4C3)nc(C)nc21 103243458 UMOAQZWINKQHMZ-HNNXBMFYSA-N 440.935 2.913 0 1 IFAF C[C@H]1CN(Cc2c(F)cccc2F)C[C@@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 205445420 NUTHQDRLIDEIHP-ZFWWWQNUSA-N 429.471 2.825 0 1 IFAF O=C(c1cccc(F)c1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-c2ncon2)c1 205660219 MWFCDHIHHZBJPV-QGZVFWFLSA-N 434.431 2.540 0 1 IFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc([C@H](N)N=O)cc4[nH]3)c2)o1 586923794 VYXYGXWMWOYWCC-GOSISDBHSA-N 426.458 2.873 0 1 IFAF CN(Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1)S(=O)(=O)c1ccc(F)cc1 587170984 VXGHDCQZQQDVMX-UHFFFAOYSA-N 442.476 2.582 0 1 IFAF COC(=O)[C@]1(CC(=O)c2cnn(C)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587762767 FXOCNBGUAOJRQX-APBUJDDRSA-N 438.297 2.806 0 1 IFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CNS(C)(=O)=O)(c2ccccc2)N1 587841019 OUCCRRWWZNHCSM-KPZWWZAWSA-N 427.339 2.915 0 1 IFAF CN(C)CCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@H]2NC(=O)c1ccco1 2356874514 YWRBYDIJPBLVCJ-PLWWPAAYSA-N 433.593 2.803 0 1 IFAF O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1 4238508 WDPYCZPAQLTDDN-UHFFFAOYSA-N 448.477 2.784 0 1 IFAF O=C1c2ccccc2C(=O)N1CCOCCN1CCN(c2nsc3ccccc23)CC1 13745252 ZNQUBZLVCKKPOH-UHFFFAOYSA-N 436.537 2.731 0 1 IFAF COc1cc2nc(N3CCN(C)CC3)nc(NCc3ccc4c(c3)OCO4)c2cc1OC 82119633 WYGKPIXMHKWIJK-UHFFFAOYSA-N 437.500 2.740 0 1 IFAF CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2ccccc2N(Cc2cccc3ccccc23)C1=O 96285510 IYIIWFZSANEUHR-JTSKRJEESA-N 444.535 2.832 0 1 IFAF Cc1cc(CCCN2CCN(C)CC2)cc(C)c1S(=O)(=O)N(C)c1c(C)nn(C)c1C 199943105 AJMGORHICVNZCC-UHFFFAOYSA-N 447.649 2.659 0 1 IFAF CN(C)C(=O)[C@H](NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)c1ccccc1 207737164 SXQSOCKOBROCQQ-LJQANCHMSA-N 444.482 2.885 0 1 IFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cccc(C(=O)OC)c4[nH]3)c2)o1 586922800 CGQUGNDJEGDQOU-UHFFFAOYSA-N 426.454 2.936 0 1 IFAF CCOC1(C)CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(N3CC4CC3C4)n2)C1 653748795 GUJYDNLEIWUQGB-UHFFFAOYSA-N 432.475 2.936 0 1 IFAF CCOC(=O)[C@H](C(C)=O)[C@H](C(=O)OCC)[C@]1(C)NCCc2c(OC)ccc(Cl)c21 963269252 HDPZQNNWKOQNHQ-HGHGUNKESA-N 425.909 2.657 0 1 IFAF Cc1c(O)ccc2c1[C@](C)(c1cccc(OCc3cc(C(=O)O)no3)c1)N[C@H](C(=O)O)C2 963554199 TUPPBIICLPQYRG-SBUREZEXSA-N 438.436 2.828 0 1 IFAF Cc1cc(O)cc([C@H]2N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)c1 963705295 RBLJFMFCUYVPHL-KMDXXIMOSA-N 446.503 2.822 0 1 IFAF COC(=O)[C@]1(O)[C@H]([S@](C)=O)CC[C@@H]2[C@]3(C)C[C@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C 2356410318 HLTQYYURIKFIDW-IPPSDZKZSA-N 438.542 2.751 0 1 IFAF Cc1ccc(CN2C(=O)[C@H](C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1 36382459 YUSNTAVQQIXIQO-SFHVURJKSA-N 429.528 2.854 0 3 IFAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N[C@H](C)CC)c21 2461306 XAMBZTZUJNRRKD-GFCCVEGCSA-N 445.379 2.827 0 1 IFAF O=C(c1cccn2c(=O)c3c4c(sc3nc12)CCCC4)N1CCC2(CC1)OCCO2 9677783 QJNUNXKXRYVXJK-UHFFFAOYSA-N 425.510 2.767 0 1 IFAF CCCN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCC1CC1 95880834 HWUFGMFWXOTLQP-BTOBFZAUSA-N 447.579 2.919 0 1 IFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1CCC 95881144 SSDDIBPQEBIRNN-KRXUUXHPSA-N 427.520 2.554 0 1 IFAF O=c1cc(-c2ccnc(N[C@H]3CCOC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1 144821024 MCJBRLXQSAUMIC-HNAYVOBHSA-N 430.867 2.880 0 1 IFAF CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@H]4O[C@@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31 195371969 UPNPHDYOBCYLCB-ZXEZUGEPSA-N 438.561 2.746 0 1 IFAF Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)nc1-c1ccc2c(c1)C1(CC1)NC2=O 205130122 MJRYPSNMSXBPGZ-UHFFFAOYSA-N 447.520 2.566 0 1 IFAF O=C1OCC2=C1[C@H](c1cccc(Br)c1)c1cc3c(cc1N2CCO)OCCO3 299827819 PPSSNNXVCWTZKK-LJQANCHMSA-N 444.281 2.975 0 1 IFAF CCN(CC)S(=O)(=O)c1ccc2nc(Cc3cccc(S(=O)(=O)CC)c3)[nH]c2c1 586922805 ZWBNVQMPILVFQW-UHFFFAOYSA-N 435.571 2.978 0 1 IFAF CC(C)Oc1cc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1Br 586937905 HCLJBXWQGSSIHB-JTQLQIEISA-N 442.339 2.886 0 1 IFAF Nc1ccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c(C(F)(F)F)c1 587095704 RQNLQXFPZVYVKV-UHFFFAOYSA-N 433.434 2.581 0 1 IFAF CCOC(=O)Cc1ccc2nc(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2c1 587201625 AHWOKWZREVUSJB-SFHVURJKSA-N 425.441 2.591 0 1 IFAF CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587824920 DNASEWNVUZORQY-VBHACAKJSA-N 426.282 2.977 0 1 IFAF CCOC(=O)[C@@H]1C(=O)C[C@]2(C[C@@H]1C)N[C@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962638631 NBDLROJVFCGDEB-IJAQBYFRSA-N 429.391 2.558 0 1 IFAF COc1ccc2ncc(S(=O)(=O)c3ccc(OC)c(OC)c3)c(N3CCOCC3)c2c1 1772626937 UWSIQVDNHZEVID-UHFFFAOYSA-N 444.509 2.930 0 1 IFAF COC(=O)[C@@H]1C[C@]23C(=O)[C@H]4C[C@H]5N(C[C@@H]4C)C[C@H](CCC4=C2[C@@H]1CC4)[C@@]53COC(C)=O 2356668752 AKKGRTXQCJCVRL-IEIXIZCJSA-N 427.541 2.755 0 1 IFAF CCCCC[C@H](O)C=CC=C(C[C@H](O)CO)[C@H](CCCCCCC(=O)O)NC[C@H](C)O 2356768068 JRTYBZLZAZUAMC-UDIDDNNKSA-N 443.625 2.918 0 1 IFAF CC(C)(C)n1nnnc1[C@H](c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 95567880 SSLMGAAYPQHRDQ-NRFANRHFSA-N 445.571 2.946 0 3 IFAF O=C(NCCc1ccccc1F)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 790011 HJXNTYSQOJMIOU-NZQKXSOJSA-N 448.498 2.775 0 1 IFAF CCOC(=O)[C@H](CSc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O 29344201 DGPRMEPFNWGGKJ-OALUTQOASA-N 442.537 2.733 0 1 IFAF COc1ccc2nc(N)n(CCCN(C)CCCn3c(N)nc4ccc(OC)cc43)c2c1 29403815 DENCKGAQQAOLRW-UHFFFAOYSA-N 437.548 2.980 0 1 IFAF CCOC(=O)N1CC=C(c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)CC1 40952142 WYXBFEBWEUPQSH-UHFFFAOYSA-N 444.435 2.784 0 1 IFAF COc1ccccc1N1CCN(CCCN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)CC1 49125225 SBKHEDZZMPNVER-RUZDIDTESA-N 434.540 2.601 0 1 IFAF CCCC[P@](=O)(O)C1=CC[C@H](NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)C1 95587046 XSPYVQUZDCELLN-MBGYTDRXSA-N 429.523 2.945 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC1CCCC1)O2 95713642 DMHBIOVIXITKLQ-WTYXQAJXSA-N 444.576 2.919 0 1 IFAF O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2ccc(OCCO)cc2)CC1 95784320 PFDUJWYSLHJWEQ-UHFFFAOYSA-N 426.538 2.717 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C)CC31CCN(C(=O)c2cccnc2)CC1 95796548 WHBLJRJKMRQIRU-OAQYLSRUSA-N 434.540 2.735 0 1 IFAF COc1cccc(C(=O)NCc2noc(-c3c4ccccc4nn3CCn3ccnc3)n2)c1 169307350 LYEREEQOAPAYGU-UHFFFAOYSA-N 443.467 2.922 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299875592 DEKGQMAFFCRJSP-KROAMRILSA-N 437.581 2.864 0 1 IFAF O=C(OCc1ccccc1)N1CCO[C@@H](C(=O)n2ncc3ccc(Cl)cc3c2=O)C1 587654520 KVPCTBMCPUEMBB-GOSISDBHSA-N 427.844 2.728 0 1 IFAF COc1ccc(CCn2cc(C(=O)NCCc3ccc(O)cc3)nn2)cc1Br 653780358 HVWCHHKVDQWDLK-UHFFFAOYSA-N 445.317 2.970 0 1 IFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(c1cccnc1)[C@@H]1CCNC1 963135178 DGYOGJQXQSGBQM-IVZHQMGZSA-N 430.530 2.638 0 1 IFAF O=C(Nc1cc2[nH]nc(N3CCOCC3)c2cn1)N[C@H](COC(F)F)c1ccccc1 1772635619 JPJMWKUWXZAWFV-MRXNPFEDSA-N 432.431 2.897 0 1 IFAF O=C(CCNC[C@H]1CCNC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857587640 AXQLSSOZQMRROX-ZDUSSCGKSA-N 442.614 2.593 0 1 IFAF O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-n2ccnc2)c1 1857762769 TUEFVXHYFVVUDY-UHFFFAOYSA-N 428.832 2.818 0 1 IFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccc3)[C@H](O)[C@H]2[C@H]1C 2356319209 NBWFYASPXYCIKZ-LZEUFUFOSA-N 430.589 2.893 0 1 IFAF O=C(N[C@H](CO)Cc1ccccc1)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 768262 ZBJCIYCCAYCMOB-ZRBLBEILSA-N 448.519 2.799 0 1 IFAF O=C(NCc1ccccc1F)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1 768387 VALNYHQKLSAKFD-DENIHFKCSA-N 434.471 2.732 0 1 IFAF COC(=O)[C@@H]1CCC(=O)N1[C@H](c1ccc2c(c1)OCO2)c1cc(OC)c(OC)c(OC)c1 1645060 DKDFQLPOZLZRJO-YCRPNKLZSA-N 443.452 2.695 0 1 IFAF NCCCC[C@H](O[P@](=O)(O)CCCCc1ccccc1)C(=O)N1CC=C[C@H]1C(=O)O 29239836 HQSAMEZTFOFYND-OALUTQOASA-N 438.461 2.561 0 1 IFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)CC1CC1 95848686 MDOWIWGRMDNVQD-XCGNWRKASA-N 429.561 2.597 0 1 IFAF COc1ccccc1N1CCCN(CCCCNC(=O)c2ccc(CCO)cc2)CC1 96270627 PITWYMITJRIVTR-UHFFFAOYSA-N 425.573 2.952 0 1 IFAF CC1(C)O[C@@H]2[C@H](O1)[C@@H]1C[C@H]2N(c2cc(Cc3n[nH]c(=O)c4c3CCCC4)ccc2F)C1=O 142602964 VLFTZHJGWPHSFW-NOOVBMIQSA-N 439.487 2.634 0 1 IFAF O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2ccc(-n3cnnn3)cc2)n1 144361266 WMYBRWNUEJDGNT-LJQANCHMSA-N 431.456 2.845 0 1 IFAF CC(C)(CF)NC(=O)c1cnn2ccc(N3CCC[C@H]3c3cc(F)cnc3CO)nc12 169704178 XHJBITNPWPZMGB-KRWDZBQOSA-N 430.459 2.575 0 1 IFAF COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)Nc3cc(C)n[nH]3)c2n1 169704304 KUMKUBXRGRIPEY-MRXNPFEDSA-N 436.451 2.897 0 1 IFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC(O)CC3)cc2F)cn1 212140346 AJVDRSLBDIFXEI-UHFFFAOYSA-N 428.489 2.677 0 1 IFAF COC(=O)c1ccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2c1OC 587024264 RXUVDXFUEKKGCA-UHFFFAOYSA-N 438.469 2.843 0 1 IFAF CCOC(=O)[C@]1(c2csc(NC=O)n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587613389 ONDVNAAZCXUNIX-IIBYNOLFSA-N 440.433 2.837 0 1 IFAF C=CC(=O)N1CCN(c2ncnc(N)c2C(=O)c2ccc(Oc3ccccc3)cc2)CC1 653825943 WWSYZDOYYGJBPV-UHFFFAOYSA-N 429.480 2.917 0 1 IFAF OCc1cc(I)c(-n2cccc2)c(I)c1O 1857745965 AGXLMIQMLKHIFZ-UHFFFAOYSA-N 441.006 2.884 0 1 IFAF COc1cc(C[C@H]2[C@H]3O[C@H](c4ccccc4)[C@@H](CN2C(C)=O)N3C(C)=O)cc2c1OCO2 2356555205 LWBQQWFBVWVQDG-JDKSZYQJSA-N 438.480 2.512 0 1 IFAF C[C@]1(O)CCC[C@@H]2c3c(cc4oc(CO)c(CCO)c(=O)c4c3OC3CCCC3)O[C@@H]21 2356612011 RIRYOHBUQCGXCU-BDJFWFNGSA-N 430.497 2.921 0 1 IFAF Cc1cc(CN(C)C(=O)C[C@@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)on1 12372926 KJAPSDYIKFIXCC-HSZRJFAPSA-N 432.524 2.999 0 3 IFAF O=C(Nc1ccn(CCCN2CCN(c3ccccn3)CC2)c(=O)n1)OCc1ccccc1 61936069 SUCBEKLZLCUFFN-UHFFFAOYSA-N 448.527 2.599 0 3 IFAF COc1c(CN2CC[C@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 22780672 FKSGEKIXJAJHJF-BFUOFWGJSA-N 429.492 2.756 0 1 IFAF biogenic COC(=O)OC[C@H]1O[C@H](n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 49031763 PVADVLLJHQWJLX-BHPKHCPMSA-N 438.647 2.816 0 1 IFAF CCN(CC)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2cc(OC)c(OC)cc12 49045883 NSTLGSXQHSAIIB-UHFFFAOYSA-N 441.513 2.974 0 1 IFAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3ccc(O)c(O)c3)C(C)(C)C2=O)cn1 116673806 VYWAGOAQRYZDDM-UHFFFAOYSA-N 425.445 2.695 0 1 IFAF C[C@@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)N1CCC[C@H](CNC(=O)OC(C)(C)C)C1 169345828 SLVOMIAPZSSUTQ-DSKINZAPSA-N 445.560 2.566 0 1 IFAF CN(C(=O)OC(C)(C)C)[C@H]1C(=O)O[C@](CCc2ccccc2)(C(=O)NC(C)(C)C)C1=O 169718174 QWUINVFAVBJHBF-MWTRTKDXSA-N 432.517 2.634 0 1 IFAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CCN(C)CC3)c2n1 207622634 KHVOQDDDVFYPDI-UHFFFAOYSA-N 430.516 2.929 0 1 IFAF Cc1noc(C)c1-c1ccc2c(c1)[C@@](c1ccccc1)(N1CCN(CCO)CC1)C(=O)N2 219412135 WYHOWYKWMZHYNE-RUZDIDTESA-N 432.524 2.764 0 1 IFAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@@H](CO)N(CC(=O)N(C)C)CC3)cc12 226069156 AIKDWDASBBEXIR-KRWDZBQOSA-N 438.503 2.916 0 1 IFAF CO[C@@H](C)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261164474 ROGRQIGZHYODFP-UFYCRDLUSA-N 430.593 2.629 0 1 IFAF O=C(O)CNCCNCc1nc2cccc(C(=O)Nc3ccc(C(F)(F)F)cc3)c2[nH]1 587229612 ZQJGNVVOBHZTAY-UHFFFAOYSA-N 435.406 2.598 0 1 IFAF COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4cc(I)ccc41)[C@@H](C2)C3=O 587427675 KJVGAWGZHMZSBG-KPZWWZAWSA-N 433.201 2.895 0 1 IFAF CS(=O)(=O)C[C@]1(c2ccc(S(C)(=O)=O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587530300 FOAJSPHVHQZUHT-QFIPXVFZSA-N 448.562 2.874 0 1 IFAF CCS(=O)(=O)N1CCC[C@H](C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)C1 587869172 DCLYZGZVSNDEFK-ZDUSSCGKSA-N 446.451 2.674 0 1 IFAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@@H](NCc3cccc(Cl)c3)CN21)NCc1cccs1 2356828830 ILHQKJUFASCKMA-GGPKGHCWSA-N 447.004 2.529 0 1 IFAF COc1c2c(cc3oc(C)cc(=O)c13)OC(=N)[C@H](C(N)=O)[C@H]2CC(=O)c1ccc(N)cc1 5582343 VRWBXMASPWFWQD-DJJJIMSYSA-N 435.436 2.520 0 1 IFAF Cc1sc2nc(N)[nH]c(=O)c2c1Sc1ccc(C(=O)N(CCC(=O)O)C(=O)O)cc1 40972600 JOQXWQAZSGUWDV-UHFFFAOYSA-N 448.482 2.621 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)NCCO)N(C(=O)c2ccccc2OCc2ccccc2)C1 82199128 ZJEFNPLODGWJRY-IFMALSPDSA-N 440.540 2.774 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccccn1)CC31CCN(C)CC1 95663270 PYLWIKOGJGAJSE-NRFANRHFSA-N 434.540 2.735 0 1 IFAF CCCNC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95731671 FYPIPCFJMPJNQJ-CSODHUTKSA-N 444.576 2.920 0 1 IFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)c1cccc(F)c1)CC31CN(C(C)=O)C1 95865567 ZYPXYXDRRGNLHZ-HXUWFJFHSA-N 437.471 2.605 0 1 IFAF Cc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3C(=O)CC2CC2)c1 95893965 JRIFHIUQRVCHCC-XPNTWCBSSA-N 426.538 2.659 0 1 IFAF Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)c(F)c(N3CCN(C)CC3)n2)n[nH]1 96269736 LIBIKEQDGUDLLZ-ZDUSSCGKSA-N 429.479 2.850 0 1 IFAF NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(C(N)=O)c3ncncc23)CC1 143681728 ZCQTXVUQUXOPOV-IBGZPJMESA-N 444.461 2.570 0 1 IFAF COC(=O)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168340105 FYCKECLVDMSDHA-CYGHRXIMSA-N 447.329 2.895 0 1 IFAF O=N[C@@H]1CCc2cc(-c3[nH]c(C(=O)NCCN4CCOCC4)nc3-c3ccncc3)ccc21 169686170 IRBGRSTUDYOWRY-HXUWFJFHSA-N 446.511 2.954 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-c3ncon3)c2)c1 205634886 LZAJTUGFVUQFAB-LJQANCHMSA-N 430.468 2.709 0 1 IFAF Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@@H]2CCCO2)o1 207389371 XEJUWHPWBDYKSK-DOTOQJQBSA-N 439.468 2.667 0 1 IFAF Cc1nc(-c2cccc(-c3cc(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)s3)c2)no1 219693273 PKJIPWSDUYMKAI-SFHVURJKSA-N 435.506 2.718 0 1 IFAF C[C@H]1COC(=O)CCCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 254046647 INZBWQPUYVGOIC-PZJWPPBQSA-N 430.545 2.582 0 1 IFAF CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CC3)CNC(=O)O4)cc2CS1(=O)=O 263621348 ZNMSRFYDOSAZLZ-UHFFFAOYSA-N 448.932 2.760 0 1 IFAF in-vitro Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4CCOC[C@@H]4O)c4ncccc43)c(F)c2)cn1 473135691 RWMUXUULPPWNFE-UNMCSNQZSA-N 449.486 2.504 0 1 IFAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCCN1CCN(C)CC1 587398984 JZGTYFIMBFWGBT-JOCHJYFZSA-N 425.529 2.919 0 1 IFAF CC(C)n1cc(C(=O)C2CCN(C(=O)CCCc3nc(O)c4ccn(C)c4n3)CC2)cn1 653888024 LMUIMYHRSNNJLB-UHFFFAOYSA-N 438.532 2.896 0 1 IFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cccc(OC)c2)n1 1857598140 JMLHMUBFZFUHFZ-GOSISDBHSA-N 442.516 2.605 0 1 IFAF CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC)[C@@H]1C(=O)OCC(=O)N1CCCC[C@@H]1C 1857626930 MYBKYZYJHVGDDO-DJJJIMSYSA-N 436.505 2.665 0 1 IFAF CCCSc1nc(Cl)c2c(n1)N(Cc1ccco1)[C@@H](C(=O)N1CCN(C)CC1)N2 1857629126 WXCSCBOACHQRKY-KRWDZBQOSA-N 436.969 2.757 0 1 IFAF COc1ccc([C@H](OC(C)=O)[C@H]2COC(=O)[C@H]2C(=O)c2ccc3c(c2)OCO3)cc1OC 2356504542 VPEDPWUASQDKTN-GNSUPJDDSA-N 442.420 2.709 0 1 IFAF CC1=C[C@H](CNCCN2CCOCC2)[C@@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356870423 XRAQNZFOTJXMSA-PWRODBHTSA-N 442.608 2.789 0 1 IFAF O=C(O)[C@H](CCc1ccccc1)N[C@@H]1Cc2ccccc2[C@@H]2CCC[C@H](C(=O)O)N2C1=O 1552162 MFPBDCIKVMSRDU-LNRXMEIDSA-N 436.508 2.794 0 1 IFAF COCCCCn1c(=O)cc(Nc2ccc(C)c(I)c2)[nH]c1=O 13522329 HIZXOBHUPWSQDK-UHFFFAOYSA-N 429.258 2.620 0 1 IFAF Fc1ccc(Br)c(OC2CCN(c3nnc(-c4nnn[nH]4)s3)CC2)c1 95576590 VJYMDTMHJYNRJZ-UHFFFAOYSA-N 426.275 2.668 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H](C)NC[C@@H]1C 95661060 CYBXXMFHQYVKCO-GCKMJXCFSA-N 432.565 2.844 0 1 IFAF O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95795036 ZLPGUURDRHYGHW-AKFKNWHVSA-N 431.467 2.699 0 1 IFAF CC(C)(N)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175556 FYXBWHLOIFRYBO-UHFFFAOYSA-N 431.504 2.575 0 1 IFAF CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@H]4O[C@@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31 195371975 UPNPHDYOBCYLCB-DXIWPSBESA-N 438.561 2.746 0 1 IFAF C=C(NC(C)=O)c1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587202277 DQPLRGYVYOEYQZ-UHFFFAOYSA-N 432.528 2.669 0 1 IFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccn2)C[C@@H]1c1ccc(F)c(F)c1 1772641317 QDZFSLQREKRRCT-LJQANCHMSA-N 435.496 2.575 0 1 IFAF Cc1cccnc1[C@](O)(c1ccccc1)c1nc2ccc(C(=O)NC[C@@H](C)O)cc2n1C 1857595198 MKVZPZNXIFBLDD-CRICUBBOSA-N 430.508 2.672 0 1 IFAF COCc1nnc(N2CCN(Cc3ccc(F)cc3Cl)CC2)n1-c1ccc(OC)nc1 1857615114 YJLWKCKMMHYJGA-UHFFFAOYSA-N 446.914 2.932 0 1 IFAF O=C(C(=O)N1CCC(CNC(=O)[C@H]2COc3ccccc3O2)CC1)c1cc2ccccc2o1 199720457 AVHDVUAQOJLKCW-JOCHJYFZSA-N 448.475 2.810 0 3 IFAF COc1cc(Br)c([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCO)cc1OC 4049223 LQOVTWBVBBXDEK-MJGOQNOKSA-N 449.301 2.667 0 1 IFAF O=C(N[C@@H]1CCCCNC1=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085141 ZLLQJFUJSVUQSJ-WBVHZDCISA-N 446.960 2.853 0 1 IFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)O)O[C@H](CO)[C@H]2O3)cc1 95901575 WGYNXZDTDZWEBG-WELBPKCISA-N 428.441 2.808 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CC[C@H](N)[C@H](F)CC1 169699335 DDXDMDBRWYSRRX-KGLIPLIRSA-N 447.515 2.783 0 1 IFAF O=C(O)c1cnn(-c2nc(=O)c3c(cnn3Cc3ccc(-c4ccccc4F)c(F)c3)[nH]2)c1 205422046 BCXAYDNFXOJLTE-UHFFFAOYSA-N 448.389 2.997 0 1 IFAF C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(F)c2c(=O)n1-c1cccnc1 220859797 QAQICOJNIRMWOG-VIFPVBQESA-N 426.843 2.701 0 1 IFAF CCO[C@H](C)c1nc(C)c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)s1 587014781 QSMUUEAGLXIAOU-OAHLLOKOSA-N 443.573 2.842 0 1 IFAF CC(=O)Nc1ccc(CNC[C@@H]2Cn3c(-c4ccc5c(c4)OCCO5)cnc3CO2)cc1 2356300071 SUSUOPXBLILXPC-HXUWFJFHSA-N 434.496 2.968 0 1 IFAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@@H](NCc2ccccc2F)C[C@H]1O 2356304636 WWGSSKZVGDCFFR-HIGZBPRKSA-N 437.515 2.885 0 1 IFAF COc1cc(C=CC(=O)O[C@@H](Cc2cc(OC)c(OC)c(OC)c2)C(=O)O)ccc1O 2356612182 WGQCAJNFIWTOHW-IBGZPJMESA-N 432.425 2.679 0 1 IFAF O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1 1539417 KOKQDIGRUUTJDV-NRFANRHFSA-N 442.537 2.765 0 1 IFAF CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)nc2)ncc1C 43201591 NMYHORFLAGAFBV-UHFFFAOYSA-N 432.532 2.779 0 1 IFAF COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2)cn1 84758150 LSAHZFHCOBEICB-FQEVSTJZSA-N 425.533 2.567 0 1 IFAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@H]1CO 95675181 WYLNQZCZILOHII-KURKYZTESA-N 441.450 2.914 0 1 IFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@@H]1CN(C)CC1CC1 95835300 MULGLWHDMXCJTJ-WHSLLNHNSA-N 429.561 2.597 0 1 IFAF Cn1cc(-c2cc(C(=O)N3CC(O)C3)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 144822863 PBDWTELPVVXSTN-OAQYLSRUSA-N 429.398 2.682 0 1 IFAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](N3CCNCC3)[C@@H]2C)OCO4)cc(OC)c1OC 254112291 DBEFHKMWRWJVAF-FUEHQLCJSA-N 442.512 2.833 0 1 IFAF COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nc(C)cc4c3CCO4)CC2)CC1 261162410 RCSLPJAWSBFTLD-MXVIHJGJSA-N 430.593 2.549 0 1 IFAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1ncn2nccc2c1=O 587866751 OKHIMWYJKSYJPC-UHFFFAOYSA-N 432.362 2.512 0 1 IFAF COc1ccc2c(c1)C[C@H](c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)CC2 587947633 ZDLYLAAALPDYFM-GOSISDBHSA-N 434.540 2.594 0 1 IFAF Cc1cc(-c2nnn(C[C@H]3CC[C@H](CO)CC3)n2)cc(C(=O)NCc2ccc(F)cc2)n1 653688567 VUYILSNTSYLCIA-IYARVYRRSA-N 438.507 2.911 0 1 IFAF CN(C(=O)c1ccc(O)cc1O)c1ccc(C(=O)N2C[C@H](C(=O)O)Oc3ccccc32)cc1 1772606675 YJJQLXIDSMWSDE-OAQYLSRUSA-N 448.431 2.867 0 1 IFAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(CCC(C)C)[C@]2(C(C)=O)C(=O)N(C)[C@H]3C1)OCO5 1857746621 NDKIGXDMJGPZFD-QVJDATKISA-N 440.540 2.658 0 1 IFAF Cc1ccccc1O[C@@H](C)C(=O)NN1C(=O)CC(=O)N(c2ccc(Cl)cc2)C1=S 1863331 QBBNBCRPKDJUFD-ZDUSSCGKSA-N 431.901 2.997 0 1 IFAF COCCCNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4049641 JYOXPZBFWZCWOT-ICSRJNTNSA-N 428.485 2.957 0 1 IFAF O=C(NCCCn1ccnc1)OC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 28816477 OHFJICWVVWUTLZ-KRWDZBQOSA-N 440.953 2.896 0 1 IFAF Cc1ccc(C[C@@H](CNC(C)C)C(=O)N2CCN(c3ncnc4c3[C@H](C)OC4)CC2)cc1 66258790 WKFVBJAKYYNAAM-FPOVZHCZSA-N 437.588 2.882 0 1 IFAF N[C@@H](CC(=O)N1CCN(Cc2cccc(Cl)c2)C(=O)C1)Cc1cc(F)c(F)cc1F 71341135 FZGGGJCVZQOMGS-MRXNPFEDSA-N 439.865 2.888 0 1 IFAF COc1cccc(CNC(=O)c2[nH]c3nc(-c4cn[nH]c4)ccc3c2CN2CCOCC2)c1 73170040 CZYVRBPRTGDQLG-UHFFFAOYSA-N 446.511 2.724 0 1 IFAF C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(F)cc1 95581031 ASDFSRNMHPUURW-INIZCTEOSA-N 428.483 2.512 0 1 IFAF NC(=O)c1nc(N2CCOCC2)nc(N(Cc2ccc(Cl)cc2)C2CCCCC2)n1 98209519 WEJFTJFUONLSMW-UHFFFAOYSA-N 430.940 2.800 0 1 IFAF in-vitro COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C[C@H]45)[C@@H]3C2=O)CC1 100679013 YNJVCNKZQNAPMV-LQCNHDFWSA-N 435.568 2.651 0 1 IFAF CCO[C@@H]1CCCN(S(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)C1 116510045 QBEUWGUQNWOOHV-DAWZGUTISA-N 435.594 2.784 0 1 IFAF COC(=O)CN1[C@@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(I)cc1)C2 169330378 LHGWXWFENXILDS-ANQUJSFKSA-N 443.281 2.574 0 1 IFAF Cc1c[nH]c(=O)c2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c12 213603612 GXJNAOPYNVUKDT-UHFFFAOYSA-N 445.444 2.704 0 1 IFAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccccc1[C@H](O)CO 220243884 XOMLJUWIFVXBPX-QGZVFWFLSA-N 433.511 2.500 0 1 IFAF N=C(O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)N[C@@H]2C[C@H]2c2ccccc2)c2ccccc21 473145519 WKMMXCKMCUDUFL-JWVYWZTKSA-N 446.511 2.588 0 1 IFAF Cc1c(NS(=O)(=O)c2ccc3nc([C@@H]4O[C@H]4C)[nH]c3c2)c(=O)n(-c2ccccc2)n1C 586917832 VZKVMHAQZVDQFY-ORAYPTAESA-N 439.497 2.621 0 1 IFAF CC(C)=CCC1(CC=C(C)C)C(=O)[C@H](O)[C@@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)C1=O 962910971 XYSMTMPIILWCHU-GERBCZOESA-N 429.488 2.832 0 1 IFAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@]2(C[C@@H](C(=O)O)Oc3ccc(Br)cc32)N1 962918622 IVTHPZHTDUPSSN-URLQWDBASA-N 436.233 2.666 0 1 IFAF Cc1c([C@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)[n+](=O)c2ccccc2n1O 962976345 ZOIFFBMFYCDSJU-ZUOKHONESA-O 436.822 2.896 0 1 IFAF O=c1c2cc(-c3ccc(Br)cc3)n(-c3ccccc3)c2ncn1C[C@@H](O)CO 1857656112 PUNNAAHSQXDGSS-QGZVFWFLSA-N 440.297 2.970 0 1 IFAF COc1ccc(Cn2[nH]nc3c(=O)nc([C@H]4CCCN(C(=O)c5ccccc5)C4)nc2-3)cc1 103990933 OJGYAAKTLXSREQ-SFHVURJKSA-N 444.495 2.543 0 3 IFAF Cc1ccc(C)c(Cn2[nH]nc3c(=O)nc([C@H]4CCCN(C(=O)c5ccco5)C4)nc2-3)c1 104179578 PQNZAQFPAYSOAZ-INIZCTEOSA-N 432.484 2.744 0 3 IFAF O=C(O[C@@H]1CN2CCC1CC2)[C@@](O)(C/C=C\I)c1ccccc1 27984424 MMUQVFDMUDOFSH-IYWCZBAPSA-N 427.282 2.850 0 1 IFAF CC(=O)N1CCN(C[C@H](C)NC(=O)c2cc3c(-c4ccccc4)nn(C)c3s2)CC1 45357434 WLMBSKSEPQCRJV-HNNXBMFYSA-N 425.558 2.584 0 1 IFAF COc1cccc2c1CN[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)C2 62224888 AMNIVLUAYOFKBK-OAQYLSRUSA-N 435.528 2.679 0 1 IFAF COC(=O)c1nnn([C@@H]2C(=O)N(c3ccc(C)cc3)[C@@H]2/C=C/c2ccccc2)c1C(=O)OC 72177825 UMUQJHBIGXJYSD-ZLKQTWRCSA-N 446.463 2.830 0 1 IFAF CC[C@@H](NC(=O)[C@@H]1C[C@@H](Oc2ccccc2)CN1C(C)=O)C(=O)c1nc2ccccc2o1 96908155 XDMLBHFXMHZRDR-GGPKGHCWSA-N 435.480 2.974 0 1 IFAF CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](S(N)(=O)=O)(C3)C2 101102676 SKQLNVOBAKAAKC-CSGLVXCOSA-N 444.956 2.989 0 1 IFAF C[C@@H](Oc1cc(-c2ccc(CS(C)(=O)=O)nc2)cc2ncccc12)[C@H]1CNC(=O)C1 147820997 OCLIMLAHJMETCD-RHSMWYFYSA-N 425.510 2.745 0 1 IFAF O=C(Nc1ccc(C2=CCN(C(=O)[C@@H]3COCCO3)CC2)cc1)N1Cc2ccncc2C1 165532811 LSXSNCQDNSNHPF-QFIPXVFZSA-N 434.496 2.660 0 1 IFAF CN(C)CCN(C)S(=O)(=O)c1ccc2c(c1)[C@@H](c1[nH]c3ccccc3c1N=O)C(=O)N2 169692421 KWHJPRFOJFGTCN-SFHVURJKSA-N 441.513 2.832 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3ccccc3F)sc2N)c1N1CC[C@H](F)[C@H](N)CC1 169699332 DDXDMDBRWYSRRX-UONOGXRCSA-N 447.515 2.783 0 1 IFAF Cc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2C2=C[C@@H]3N=CCN[C@H]3C=C2)n1 169722333 WTBLUKVFCSUYHD-FPOVZHCZSA-N 439.523 2.856 0 1 IFAF COc1cc2c(c(CC=C(C)C)c1O)O[C@H]1COc3cc4c(cc3[C@@]1(O)C2=O)OCO4 238776782 CFXVAPNYVCUBSR-CVDCTZTESA-N 426.421 2.862 0 1 IFAF COC(=O)c1cc2[nH]c(Cn3c(=O)cc(C(F)(F)F)c4c(C)nn(C)c43)nc2cc1OC 587121158 VKSLHKSYWLXRQO-UHFFFAOYSA-N 449.389 2.782 0 1 IFAF CC1=C2CC(=O)OC(C)(C)C2=CC[C@@]2(C)[C@H]1C[C@@]1(C)C(=O)[C@@]3(C)O[C@]14COC(=O)[C@]24C3=O 1772576103 ZLRPRQRKNNEKNL-VPNUPDECSA-N 440.492 2.614 0 1 IFAF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccns2)C3=O)ccc2c1COC2=O 1772623741 UMVYPSXZCLWWSG-SFHVURJKSA-N 427.526 2.674 0 1 IFAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNC[C@@H](O)C1 1772633507 ONUFZWLUZQKUOB-OAHLLOKOSA-N 432.402 2.847 0 1 IFAF COCC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1 1857539857 PVTFNEPWBMESNF-KRWDZBQOSA-N 427.574 2.754 0 1 IFAF CSCC(=O)N[C@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@H]12 2356812253 BIWNJUWGAAXACJ-FPOVZHCZSA-N 437.521 2.577 0 1 IFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2ccccc2Br)C1 61928663 VJBMBJMYDSZIRB-QGZVFWFLSA-N 431.352 2.547 0 3 IFAF O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1 4238551 LBSDEPHHOYZISL-UHFFFAOYSA-N 444.514 2.569 0 1 IFAF O=C(NCCCN1CCOCC1)c1cc2c(s1)-c1ccc(Cl)cc1S(=O)(=O)C2 20436295 RFSKZZBZVSYOIF-UHFFFAOYSA-N 440.974 2.808 0 1 IFAF COc1cc2c(cc1OC)[C@@H](COCCN1CCN(c3ccccn3)CC1)OCCC2 26003671 YFAZKIKYVHZFGA-HSZRJFAPSA-N 427.545 2.942 0 1 IFAF CC(C)[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCO[C@@H](O)[C@@H]1Cc1ccccc1 26392968 YDNOFGWPYHDALS-QZNHQXDQSA-N 426.513 2.726 0 1 IFAF CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(C[C@@H](N)C(=O)O)cc1 27868159 YYMDJUMNYIUJRS-KNQAVFIVSA-N 439.512 2.904 0 1 IFAF CCOc1ccc(-c2ccc(OC[C@@H](CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1 29328296 GTNUMHYGLZBCGR-GOSISDBHSA-N 441.484 2.678 0 1 IFAF COC(=O)[C@H](NC(=O)c1ccccc1)c1ccc(OC)c(I)c1 40584555 KZGNVWOLJFURSX-OAHLLOKOSA-N 425.222 2.944 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 82199901 DEKGQMAFFCRJSP-HLOYEXIYSA-N 437.581 2.864 0 1 IFAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@@H](C)CN3)cc1 82210995 KSNCDLBHSKFXCL-ZDUSSCGKSA-N 425.514 2.677 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95849317 XZCLZSCKQUIJEK-VWKPWSFCSA-N 426.517 2.770 0 1 IFAF CC[C@@H](NC(=O)c1cc(C(=O)N(CCO)CC2CC2)n2c1COCC2)c1ccccc1 143914276 KSMMNGDWGWYIFQ-HXUWFJFHSA-N 425.529 2.744 0 1 IFAF CN(C)CCn1c(NC(=O)c2ccc3cc4n(c3c2)CCCNC4=O)nc2ccccc21 147855942 YVOZETFDPRMXNI-UHFFFAOYSA-N 430.512 2.938 0 1 IFAF NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2CNC(=O)Cc2ccccc2)c2ccccc21 147895559 OCQBQBFFEDHZOZ-SJORKVTESA-N 437.475 2.871 0 1 IFAF NCCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1 168581716 QQINLCJWGTWZTJ-ZMJPVWNMSA-N 441.395 2.752 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C[C@H](C)O)ncc3Cl)C2)cc1 261176679 VAMCVUMEPNWTJZ-YZVOILCLSA-N 447.967 2.802 0 1 IFAF O=C1Oc2ccc(O)cc2C(=O)[C@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1 587563389 SCTMGQIZORTCSW-QFBILLFUSA-N 443.415 2.886 0 1 IFAF COc1ccc(Cl)c2c1CCN[C@@]2(c1cccs1)[C@@H](C)N1CCN(CCO)CC1 963271252 TVNDYJXGSZFXBB-OPAMFIHVSA-N 436.021 2.798 0 1 IFAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3)n2)[C@H](NCc2ccc3c(c2)OCO3)C[C@H]1O 2356289774 ZCYJSVSSSAZDEI-FNAHDJPLSA-N 433.508 2.563 0 1 IFAF Cc1cccc(C)c1NC(=O)[C@@H]1c2ccccc2OCC(=O)N1CCCN1CCOCC1 199206906 RDLMGFXEGHBIQK-DEOSSOPVSA-N 437.540 2.927 0 3 IFAF CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)C(=O)[C@@H]2SC1 27088586 OWJTUOWTSLZREV-QFIPXVFZSA-N 437.473 2.621 0 1 IFAF CCOC(=O)[C@@H]1C(=O)C[C@](O)(c2ccccc2)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1 31870670 HGAINBGRJFALTP-APDHKMKFSA-N 440.492 2.998 0 1 IFAF CC(C)=CCC/C(C)=C/CC/C(C)=C/COCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)nn1 40395512 LWLGIBDQAJYJPT-MBVJDXMJSA-N 435.565 2.825 0 1 IFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1 95886901 JOEKHTNVWLEBBB-MBDNFAEBSA-N 438.515 2.523 0 1 IFAF CC[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)CCN1C 102167640 SGHLSPGSRSXDJF-LLVKDONJSA-N 430.505 2.832 0 1 IFAF CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)NC(=O)CN3S(C)(=O)=O 149717221 QVYDSTSPZGBXPN-NSHDSACASA-N 445.472 2.555 0 1 IFAF NC(=O)c1cc(-c2cnn(CF)c2)c2ccc(CN3CCO[C@@H](C(F)(F)F)C3)cc2n1 221605791 NYDKXJPCFKVTFU-GOSISDBHSA-N 437.397 2.887 0 1 IFAF C/C=C1\CN2[C@H](C(=O)O)Cc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@@H](COC(C)=O)C(=O)OC 238771637 VEQWPBRKMLTDQE-CKLIAREXSA-N 440.496 2.839 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)[C@@H]4CCCOC4)n3)C2)cc1 261100021 GEBSIHWLWXQMTH-UCNVEGJOSA-N 439.560 2.947 0 1 IFAF O=S(=O)(O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c2c1 586953477 PHDZHLSBFGRZSE-UHFFFAOYSA-N 436.496 2.734 0 1 IFAF COc1cc(/C=C/C(=O)N[C@@H](NC(=S)Nc2ccccn2)C2CC2)cc(OC)c1OC 1772653580 XLNPVSZKZGPMMG-CLNPQZTCSA-N 442.541 2.960 0 1 IFAF CCCCC[C@H](O)C[C@H](O)CC(=O)OC(C)(C)OC(=O)CC[C@H](O)C[C@@H](O)CCCC 2356796507 NIMBUXQBWUARPR-MUGJNUQGSA-N 448.597 2.974 0 1 IFAF CCN(CCCNC(=O)CCNC(=O)Cn1ccc2ccccc2c1=O)c1ccccc1 4057625 SXTNWSISJGURIM-UHFFFAOYSA-N 434.540 2.541 0 3 IFAF Cc1cc(C)n2c(Br)c(CN3C[C@@H]4C[C@H](C3)Cn3c4cccc3=O)nc2n1 23153926 DGURRWRWPDALSQ-CABCVRRESA-N 428.334 2.890 0 3 IFAF O=C(NC1CCCCC1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95869359 JHLLNRPLECHPJE-FIXSFTCYSA-N 434.540 2.762 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)[C@@H]2N1Cc1ccccc1 95879857 NNYNWGYFKRFOOS-XRWABDTQSA-N 433.552 2.571 0 1 IFAF CCN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)NCc1ccccn1)[C@@H]2CO 95880751 BTVVWUATGSEELC-AZOUXBGGSA-N 448.567 2.501 0 1 IFAF O=C(NCC[C@@H]1CC[C@H](NC(=O)c2ccncc2)[C@H](CO)O1)Nc1ccc(Cl)cc1 95907519 ZIIDAXHAJQDRGN-FHWLQOOXSA-N 432.908 2.585 0 1 IFAF O=C1OC[C@H](C2CCNCC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 165244174 JIHAOSYIAOWWOZ-GOSISDBHSA-N 448.462 2.645 0 1 IFAF N#Cc1cc(-c2ccnc(Nc3ccc(CN4CCOCC4)nc3)n2)cnc1NC1CC1 221190058 GQXFQXLTQCMKFV-UHFFFAOYSA-N 428.500 2.955 0 1 IFAF CC(=O)O[C@H]1C=C(C)[C@H]2[C@@H]([C@H]1C(C)(C)O)[C@H]1O[C@@H]2C/C(C)=C/C[C@H](OC(C)=O)[C@@]1(C)O 238788374 AMJWWBIYKZSOFC-RWUKMIRCSA-N 436.545 2.688 0 1 IFAF CC(C)[C@@H](O)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261070890 AAPCMUAAQFZHRZ-WOIUINJBSA-N 431.577 2.619 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@@H](Nc1ncc(C(F)(F)F)cn1)C2 473171432 WXVOANJOHGOYDU-QRTARXTBSA-N 429.406 2.934 0 1 IFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)CN1CCN(c2ncccn2)CC1 587863245 FCOANEPGPPEBMF-UHFFFAOYSA-N 446.433 2.830 0 1 IFAF CCC(O)(CC)[C@H](F)CNC(=O)c1cnc(-n2ncc3cncnc32)cc1NC(C)C 1772627695 CZMIPRVOPHHGTJ-QGZVFWFLSA-N 429.500 2.650 0 1 IFAF Cc1cc(C)c(S(=O)(=O)n2ccn(S(=O)(=O)c3c(C)cc(C)cc3C)c2=O)c(C)c1 1857546771 ACXULABVBLQULE-UHFFFAOYSA-N 448.566 2.974 0 1 IFAF COC(=O)[C@@H]1C[C@]23C(=O)[C@H]4C[C@H]5N(C[C@@H]4C)C[C@H](CCC4=C2[C@H]1CC4)[C@]53COC(C)=O 2356668754 AKKGRTXQCJCVRL-SJQFYJBVSA-N 427.541 2.755 0 1 IFAF CC(=O)Nc1ccc(CN2CCC[C@@H]2c2nc(C3=CN[C](N4CCOCC4)C=C3)no2)cc1 2356846517 VMERMWFZDNLKGJ-OAQYLSRUSA-N 449.535 2.687 0 1 IFAF O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2ccncc2)no1 3007422 MHDIFNKJRAOXQS-UHFFFAOYSA-N 426.908 2.727 0 3 IFAF COC(=O)[C@H]1CN(CCc2ccccc2)CCS(=O)(=O)N1Cc1cccc(Cl)c1 96019077 LPJYIMQXCORLQG-HXUWFJFHSA-N 436.961 2.572 0 3 IFAF C/C(=C\COc1ccc(CCNC(=O)c2ccccc2)cc1)[C@@H](O)C[C@H](O)C(C)(C)O 13307398 GDCAKUNBXRNADM-NNVKRFGQSA-N 427.541 2.867 0 1 IFAF endogenous,in-man CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@@H](NC/C=C/C2CCCCCC2)C1=O 26182920 UXQFLEQGUAILCU-LXJHWPNQSA-N 448.652 2.888 0 1 IFAF CCCCOC(=O)COC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(CC)n1 82074656 KCTQBQPZFDPDDY-KRWDZBQOSA-N 448.541 2.907 0 1 IFAF O=C(Cc1ccccn1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)c1ccccc1 95667844 IJAUESCNTMTWJV-ISKFKSNPSA-N 427.504 2.506 0 1 IFAF O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC([C@@H]2CCCN2)CC1 96284362 MRJXKLSRXVQNLQ-DEOSSOPVSA-N 438.616 2.991 0 1 IFAF CCCS(=O)(=O)Nc1ccc(O[C@@H]2CCOC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146731694 PYJGJQOFSIAPKN-OAHLLOKOSA-N 431.514 2.853 0 1 IFAF Cn1cc(-c2cc(S(=O)(=O)N3CC(F)(F)C3)ccc2OCC2CC2)c2cc[nH]c2c1=O 146741590 ZNVCZGIDRRVJSK-UHFFFAOYSA-N 449.479 2.962 0 1 IFAF C[C@@H](CO)n1c2cnccc2c2cnc(Nc3ccc(N4CCNC(C)(C)C4)cn3)nc21 169706826 MBDMIBRURISFEC-HNNXBMFYSA-N 432.532 2.860 0 1 IFAF Cc1nc(NC(=O)N2CCC[C@@]2(CN(C)C)C(N)=O)sc1-c1ccnc(C(C)(C)C)n1 202077921 UHKFOJFKFXDSKU-OAQYLSRUSA-N 445.593 2.619 0 1 IFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(F)cc(C(=O)O)c4[nH]3)c2)o1 586923171 GDZBEIADGLBFRK-UHFFFAOYSA-N 430.417 2.987 0 1 IFAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4c(S)nc(S)nc4[nH]3)cccc12 586941903 FWXFCYDTZKAELQ-UHFFFAOYSA-N 446.583 2.628 0 1 IFAF C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)Cc1cccs1 61926252 ZGQQHWJPNIXOHQ-GOSISDBHSA-N 426.947 2.581 0 3 IFAF COc1ccc2c(c1OC)C(=O)N/C2=C/c1c(CCN(C)C)cc2c(c1OC)OCO2 1635918 FNVOXTXQQPJYRS-LFIBNONCSA-N 426.469 2.787 0 1 IFAF COc1ccccc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)c(CO)c1 13589020 UHYRKCYAIABMIQ-UHFFFAOYSA-N 427.404 2.706 0 1 IFAF COC(=O)c1ccc(O)c(-c2cc([C@H]3Oc4cc(O)cc(O)c4C(=O)[C@@H]3O)ccc2O)c1 14514365 AVHQURNAYUXRLX-FCHUYYIVSA-N 438.388 2.640 0 1 IFAF biogenic C[C@H]1CN(C(=O)c2nc3sccn3c2CNCc2ccc3nsnc3c2)C[C@@H](C)O1 20363353 OWOHPPKYTZQWKB-BETUJISGSA-N 442.570 2.940 0 1 IFAF O=C(c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12)N1CCOCC1 40575550 MJRSEXZNNRWJPB-UHFFFAOYSA-N 432.889 2.556 0 1 IFAF CCN(C[C@H](C)NC(=O)OCc1cncs1)C[C@@H](C)NC(=O)OCc1nccs1 49032599 QURAXYQDHTYNMN-UONOGXRCSA-N 441.579 2.851 0 1 IFAF Cc1noc(C)c1S(=O)(=O)NCCCN1CCC(O)(c2ccc(Cl)cc2)CC1 73139585 XLFGFKVJBNKNQW-UHFFFAOYSA-N 427.954 2.597 0 1 IFAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@H]23)cc1 95664220 PWWGPPAFJNXYSE-VDKIKQQVSA-N 427.504 2.868 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CCC)[C@@H](C(=O)NCc2ccccc2F)[C@@H]1CO 100142167 GUKHEWMIZMQPMK-HEYZFVAFSA-N 439.531 2.711 0 1 IFAF C[C@@H](CO)Oc1cc(Oc2ccc(C(=O)N(C)C)cc2)cc(C(=O)Nc2ccn(C)n2)c1 136529209 XOAHBZSSFWLDFT-HNNXBMFYSA-N 438.484 2.926 0 1 IFAF C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1 169345820 SLVOMIAPZSSUTQ-LMNJBCLMSA-N 445.560 2.566 0 1 IFAF O=c1sc2ccccc2n1CCN1CCN(CCn2c(=O)sc3ccccc32)CC1 473084035 PZXOVYLXYUZWKW-UHFFFAOYSA-N 440.594 2.757 0 1 IFAF COc1c(C)c2c(c(O)c1C/C=C(/C)CCc1nc3c(O)nc(O)nc3[nH]1)C(=O)OC2 586915704 QLGWMNMYTIXVNR-WTKPLQERSA-N 426.429 2.579 0 1 IFAF CC[C@H](C)[C@H](O)[C@](C)(O)C=Cc1cc2c(o1)[C@H](CO)[C@@H](OC(C)=O)[C@](C)(Cl)C2=O 2356801346 RNAWWYSOSNMVQZ-AUZZQEDJSA-N 428.909 2.652 0 1 IFAF Cc1oc(-c2ccccc2)nc1CCOc1ccc(C[C@H](NS(C)(=O)=O)C(=O)O)cc1 26833155 DFSWOTWJGYLTOW-FQEVSTJZSA-N 444.509 2.816 0 1 IFAF Clc1ccc(N2CCN(c3nc(-c4ccccc4)nc(N4CCNCC4)n3)CC2)cc1 28012377 YRDQFPRQQBZAHN-UHFFFAOYSA-N 435.963 2.928 0 1 IFAF C[C@H]1CCN(C(=O)[C@@H]2CCN(Cc3ccccc3)C2=O)C[C@H]1N(C)c1ncnc2[nH]ccc12 66258659 CKODHKNZMAPUTK-IOMROCGXSA-N 446.555 2.680 0 1 IFAF Cc1c2c(n3c1CCCN1CCNC[C@H]1CNc1cc-3ccc1C(N)=O)CC(C)(C)CC2=O 71341359 QUTUOMOTKKHOMM-SFHVURJKSA-N 449.599 2.672 0 1 IFAF COc1cc2nc(NCCCOC(C)C)nc(N[C@@H]3CCCCNC3=O)c2cc1OC 82130486 ZKZFQSJXGQRHJZ-MRXNPFEDSA-N 431.537 2.955 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)NC[C@H]1C 95871714 YQVKZTUSIXSYJG-IIYDPXPESA-N 431.455 2.671 0 1 IFAF COc1cccc(-c2oc(C)nc2C(=O)Nc2cnn(Cc3nc(C(C)(C)O)co3)n2)c1 200098646 RXBSPXNQUCCQHW-UHFFFAOYSA-N 438.444 2.766 0 1 IFAF O=C(c1nnc([C@H]2CCS(=O)(=O)N2)o1)c1nc2ccc(-c3ccccc3)cc2s1 210817982 HGUWUNYFXGKOOI-CQSZACIVSA-N 426.479 2.942 0 1 IFAF C[C@H]1CN(Cc2ccc(F)cc2F)C[C@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 225332456 WBWZMHGREJELAI-SUMWQHHRSA-N 429.471 2.825 0 1 IFAF Cc1c(F)c(N2C[C@H]3CC[C@H]2CN3)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F 253690159 SLKUQGFJSJAACW-OLZOCXBDSA-N 444.413 2.750 0 1 IFAF investigational CN(C)CCSc1ccc(C=c2nc(O)c(=Cc3cccc(Cl)c3)nc2O)s1 261156415 QANNGEWJRYOEGP-UHFFFAOYSA-N 433.986 2.914 0 1 IFAF CCn1cc([C@@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587582050 NLKSMXUCDDRNRH-AUSIDOKSSA-N 436.420 2.598 0 1 IFAF C[C@](CN)(NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)cs1 1857544632 FDYQOPKVLLGUSC-QGZVFWFLSA-N 425.436 2.648 0 1 IFAF CN(Cc1ccccc1)Cc1cn(C[C@@H]2C[C@H]3CCN2C[C@H]3C(=O)NCc2ccco2)nn1 2356299838 HRNAZPCXZKSTOP-JCTONOIOSA-N 448.571 2.530 0 1 IFAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Nc1ccc(C(C)=O)cc1 2356862386 UZZTZPAIENFXJM-SQOUVECCSA-N 428.577 2.832 0 1 IFAF CCOC(=O)/C=C1\CN(Cc2cc(OC)c(OC)c(OC)c2)S(=O)(=O)c2ccccc21 15934993 XOAIDSPAPGQSTE-FOWTUZBSSA-N 447.509 2.863 0 3 IFAF C[C@@]1(C(=O)N2CCN(C(=O)c3ccco3)CC2)CCN1Cc1ccccc1OC(F)F 61930320 GEZMNBFGRNCPBY-QFIPXVFZSA-N 433.455 2.830 0 3 IFAF COC(=O)[C@H](Cc1ccccc1)NCCCn1cnc(C(=O)Nc2ccc(C)c(C)c2)n1 61936015 DCYQLNNCMLZOTP-NRFANRHFSA-N 435.528 2.911 0 3 IFAF COc1c2c(cc3oc(C)cc(=O)c13)OC(=N)[C@@H](C(N)=O)[C@@H]2CC(=O)c1ccc(N)cc1 1654872 VRWBXMASPWFWQD-BFUOFWGJSA-N 435.436 2.520 0 1 IFAF CCCCS(=O)(=O)N[C@H](CC(=O)O)Cc1ccc(OCCCC2CCNCC2)cc1 13738130 KNHAFBVTSZFRPS-FQEVSTJZSA-N 440.606 2.951 0 1 IFAF O=C(Nc1ccc2nc(O)oc2c1)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1 43170818 WTBBQBQOQODKQU-UHFFFAOYSA-N 434.374 2.840 0 1 IFAF CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-n5cccc5)cc43)cc2)CC1 45498185 YUICBCYOYHUCDG-QJOMJCCJSA-N 427.508 2.952 0 1 IFAF COc1c(Br)cc(C(=O)Nc2nnn[nH]2)c(OC(C)C)c1Br 95539601 KBCNTWJJZLPXTF-UHFFFAOYSA-N 435.076 2.773 0 1 IFAF Cc1cc2c(cc1Cl)NC(=O)[C@]2(NC(=O)CN1CCNCC1)c1ccc(Cl)cc1 95552023 HXHXBHMRQOWTPG-NRFANRHFSA-N 433.339 2.519 0 1 IFAF COc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)cc1 95866049 SZPSDRUEQWIWAP-SONWIMMPSA-N 443.503 2.569 0 1 IFAF COc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5ccccn5)CC(=O)N4[C@H]3CO)cc2)cc1 95871506 PXAZJLNLUTYWKB-CUYJMHBOSA-N 443.503 2.569 0 1 IFAF C[C@@H]1C=NC(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5)cc4[C@H]32)=N1 100135219 OLMQAPDSBWDGEP-AOWNQLHBSA-N 438.553 2.686 0 1 IFAF Cc1ccc(-n2c(SCC(=O)n3nc(N)cc3C)nc3nncc-3c2O)cc1Cl 103976742 PUYBKUBPZHRKKQ-UHFFFAOYSA-N 429.893 2.954 0 1 IFAF CS(=O)(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1ccccc1 117289493 KZNHCPCKFMFDKK-NUNAXRQHSA-N 441.597 2.958 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC2)cc1 205116444 BDLPVWVRSNEDQO-UHFFFAOYSA-N 434.358 2.931 0 1 IFAF Cc1coc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)c1 207353653 PCXDKTNTSYUMHN-OAQYLSRUSA-N 439.468 2.525 0 1 IFAF CCOC(=O)[C@@]1(c2csc(NC=O)n2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587613388 ONDVNAAZCXUNIX-IERDGZPVSA-N 440.433 2.837 0 1 IFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](CNS(C)(=O)=O)(c2ccccc2)N1 587839844 IWZYOWBIZULPQE-SGTLLEGYSA-N 427.339 2.915 0 1 IFAF O=C(NCc1cccnc1)c1cc([C@@H]2CCCCN2S(=O)(=O)c2cccs2)on1 61926407 NUTNWJJKZNWKHD-INIZCTEOSA-N 432.527 2.977 0 3 IFAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc2ccccc2OC)C1 4546000 SQMOSQDHNHGLCX-PCCBWWKXSA-N 434.577 2.547 0 1 IFAF O=C(Cc1cscn1)N1CCOc2ccc(CN3CCN(c4ccccn4)CC3)cc2C1 12047792 UHKOSGDTGCBIRO-UHFFFAOYSA-N 449.580 2.824 0 1 IFAF Cc1cc(C)c(S(N)(=O)=O)c(C)c1-c1noc(C)c1-c1ccc(S(N)(=O)=O)cc1 13583281 FCOHFFXUGBMETP-UHFFFAOYSA-N 435.527 2.537 0 1 IFAF O=c1ccc(Cl)nn1CCN1CCN(C[C@@H](O)c2ccc(Cl)c(Cl)c2)CC1 26637086 MUMDNGAQWBHVJP-MRXNPFEDSA-N 431.751 2.555 0 1 IFAF C/C(Cl)=C\CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)CCc1ccccc1 40394158 SCRFATXHLQNDDY-NRMKIYEFSA-N 434.949 2.652 0 1 IFAF O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCN(Cc2ccc(OCCO)cc2)CC1 95784652 ODOIOQGIEKDOLN-UHFFFAOYSA-N 445.368 2.871 0 1 IFAF CC1=NNNN1c1ccc(C(=O)N(C2CC2)C2CCN(C(=O)OC(C)(C)C)CC2)cc1 223640575 LUGSYKNMJYHUFE-UHFFFAOYSA-N 428.537 2.853 0 1 IFAF Cc1nc2cnc(Nc3ccnc(N4CCC(S(C)(=O)=O)CC4)n3)cc2n1C(C)C 263621098 UMJAMNNZTJYPHO-UHFFFAOYSA-N 429.550 2.868 0 1 IFAF in-vitro COC(=O)c1cc2[nH]c([C@H](CC(=O)O)NC(=O)OCc3ccccc3)nc2cc1OC 587203814 UOGQHMRLYJRNBL-INIZCTEOSA-N 427.413 2.800 0 1 IFAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(S(=O)(=O)N3CCN(C)CC3)cc1)CC2=O 587493619 TWTMDWFAWYBWLF-JOCHJYFZSA-N 444.553 2.987 0 1 IFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3nn[nH]n3)Oc3c(N)cccc32)N1 587793679 KCHSJXKFOVHXMG-ZRNGKTOUSA-N 443.280 2.895 0 1 IFAF C[C@@H]1CN(C2COC2)CCN1c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1 653670271 AWTFAOXNHFJJDM-GFCCVEGCSA-N 432.475 2.509 0 1 IFAF CN1CCN(c2ccc3nc(-c4cccc5c4OCCO5)c(-c4ccncc4)n3n2)CC1 653760093 KWLALUJSWZSEHQ-UHFFFAOYSA-N 428.496 2.981 0 1 IFAF COc1cc(/C=C/C(=O)N[C@H](NC(=S)Nc2ccccn2)C2CC2)cc(OC)c1OC 1772653582 XLNPVSZKZGPMMG-TYOLEZHBSA-N 442.541 2.960 0 1 IFAF N=C(N)c1ccc(NC(=O)[C@H](NS(=O)(=O)c2ccc(F)cc2)C2CCCCC2)cc1 1857750588 YNTJJZQMTAZQND-LJQANCHMSA-N 432.521 2.976 0 1 IFAF OC[C@@H]1[C@H](O)C[C@@H](NC2Cc3ccccc3C2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356288827 LMDXYFNSTULQAJ-PEISPCAHSA-N 433.527 2.940 0 1 IFAF COC(=O)[C@]1(O)[C@H]([S@](C)=O)CC[C@@H]2[C@]3(C)C[C@H](c4ccoc4)OC(=O)[C@H]3CC[C@@]21C 2356410319 HLTQYYURIKFIDW-LKLLSNNWSA-N 438.542 2.751 0 1 IFAF CCc1ccc(Nc2nnc(SCC(=O)NCCN3C(=O)CSC3=O)s2)cc1 3322718 ACIVJTXNWZWPJR-UHFFFAOYSA-N 437.572 2.748 0 3 IFAF COc1ccccc1CNC(=O)[C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 6577509 SJDJIADQWDSXPC-GOSISDBHSA-N 425.510 2.713 0 3 IFAF O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(C2CCCCC2)CC1 33363003 WHTIKEJXRIIBPS-QGZVFWFLSA-N 425.620 2.626 0 3 IFAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@@H]2C(=O)NCCOCCO)cc1 4041169 HQFUZTIOTGXFSB-CTNGQTDRSA-N 449.910 2.762 0 1 IFAF O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)c3cnccn3)C[C@@H]12 4236042 YQGQFZVFZWQJPD-FQEVSTJZSA-N 447.882 2.716 0 1 IFAF biogenic CC(C)CN(CCCN1CCN(CCCNc2ncnc3[nH]cnc23)CC1)CC(C)C 27211590 UICAFCUSJUHCJA-UHFFFAOYSA-N 430.645 2.777 0 1 IFAF CC(=O)OC[C@H]1O[C@@H](n2c(Cl)c(C(C)=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 33505299 PLUSJTHOGCKCFJ-DNNBLBMLSA-N 436.675 2.986 0 1 IFAF CN(C)CCCNC(=O)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4[nH]cc(c34)C[C@H]21 72177213 TVJJKNPHBXNTFB-XMSQKQJNSA-N 435.572 2.692 0 1 IFAF CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)NS(C)(=O)=O 95574074 VKJKZTOFMLIMTB-UHFFFAOYSA-N 438.933 2.546 0 1 IFAF COc1cc(Br)ccc1Nc1ncc2c(n1)-c1c(c(C(N)=O)nn1C)CCC2 145913032 LKNZPTUMINHREC-UHFFFAOYSA-N 443.305 2.979 0 1 IFAF NC[C@@H](Nc1nccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1 169701260 STZHVHMQXOAZDZ-WSTZPKSXSA-N 443.559 2.980 0 1 IFAF COc1ccc(NC(=O)CSc2nc3ccc(N4CCOCC4)nc3[nH]2)cc1OC 299823695 SJFMZCPRHWOGEQ-UHFFFAOYSA-N 429.502 2.543 0 1 IFAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 587114875 YCVTXLTVNWIQPL-KRWDZBQOSA-N 426.420 2.629 0 1 IFAF CCN1C(=O)c2cccc3c(S(=O)(=O)NC4CN(C(=O)OC(C)(C)C)C4)ccc1c23 653737409 QPTJCROPIIGBEY-UHFFFAOYSA-N 431.514 2.718 0 1 IFAF O=C1NCN(c2ccc(F)cc2)C12CCN(S(=O)(=O)c1ccc(Cl)s1)CC2 1256456609 PNPNHEYGYLRLAV-UHFFFAOYSA-N 429.926 2.658 0 1 IFAF Cn1ccnc1-c1nc(=Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)c(Cl)c[nH]1 1857574302 CGUCKNLIHKILNH-UHFFFAOYSA-N 441.923 2.510 0 1 IFAF CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@@H]3CCCC[C@@H](OC)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356359970 WQQAKTKDRZKHIO-MYQBHMODSA-N 429.561 2.868 0 1 IFAF COc1cc(CCC(=O)C[C@H](CCc2ccc(O)c(OCCO)c2)OC(C)=O)ccc1O 2356364495 VIZNCHTXGZUENQ-FQEVSTJZSA-N 446.496 2.934 0 1 IFAF CC(=O)OC(COC(=O)C=Cc1ccc(O)cc1)COC(=O)C=Cc1ccc(O)cc1 2356457965 FLRAKBZPZXCSQN-UHFFFAOYSA-N 426.421 2.843 0 1 IFAF O=C(NCc1ccc(F)cc1F)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccccc1 198838166 XKZSUDQRCWQKLC-SFTDATJTSA-N 441.478 2.877 0 3 IFAF COCCNc1ncc2c(n1)n(-c1cccc(OC)c1)c(=O)n2Cc1c(F)cccc1F 40949357 JVPIASFXOWDRKZ-UHFFFAOYSA-N 441.438 2.976 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)NCc3ccccc3N)cs2)c1 82082943 RXSWZHHFSAZXLR-CYBMUJFWSA-N 440.525 2.844 0 1 IFAF COCCCNC(=O)c1cnc(N2CCCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82143357 JNQKPMWIUQEAIU-UHFFFAOYSA-N 444.532 2.926 0 1 IFAF COc1ccccc1NC(=O)N[C@H]1C=C[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO 95676167 WADXMENNSPGANR-PBNJOUANSA-N 439.512 2.769 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC1CCCC1)O2 95713646 DMHBIOVIXITKLQ-KPYMRYSPSA-N 444.576 2.919 0 1 IFAF Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5cccc(F)c5)cc4[C@@H]32)c1 95877688 KCRYFEVDGBURHE-PIPMEXSNSA-N 442.516 2.765 0 1 IFAF CCOC(=O)CCCN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1 103209154 CCPXXYXNDINDQS-UHFFFAOYSA-N 425.917 2.551 0 1 IFAF CCN[C@@H](C)[C@@H]1CCN(S(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)C1 117615040 IEQIAFKELRHPLK-BKVYNOPKSA-N 448.637 2.603 0 1 IFAF O=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1CC[C@@H]([C@@H](O)C(F)(F)F)C1 146436672 RFUMKWMZMFFVOG-IUODEOHRSA-N 435.393 2.711 0 1 IFAF COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C(C)(C)N(C)C)cc2)CC3)cc1 147060221 ZGGNTVNEXCGDOE-UHFFFAOYSA-N 447.539 2.979 0 1 IFAF NC1=C(C(=O)O)C2=Nc3c(cccc3C(=O)O)OC2=C[C@]12NCCc1cc(Cl)ccc12 963392408 ZKLLAQRYRUSNTB-JOCHJYFZSA-N 437.839 2.739 0 1 IFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)c(F)c2)no1 1772607695 DNFOGQQVCPUNRQ-RULNRJAQSA-N 432.387 2.684 0 1 IFAF COC(=O)C1=CN(C(C)C)C(=O)[C@@H]2C(CN3CCN(Cc4ccc(C)cc4)CC3)=CC[C@H]12 1857550909 KNBDRMOKXVBQQF-ISKFKSNPSA-N 437.584 2.983 0 1 IFAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5nnc(C(F)(F)F)o5)cc4)c12)CCC3 1857587179 UUOWINDICUBEPA-UHFFFAOYSA-N 443.389 2.905 0 1 IFAF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@H](C(C)=O)[C@@]12C 2356737497 WFTFDHGNXWXKNY-HFVXLJINSA-N 448.556 2.713 0 1 IFAF N=C(N)c1ccc2ncn(CC(=O)c3ccc(-c4ccccc4S(N)(=O)=O)cc3)c2c1 13835116 QYRMEAOJLGMWNK-UHFFFAOYSA-N 433.493 2.518 0 1 IFAF Cc1c(N2C[C@H]3CCC[C@@H](N)[C@H]3C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 28389953 SXRKWXPUDGZSID-ZVJHWVFESA-N 432.471 2.576 0 1 IFAF COc1ccc(NC(=O)c2[nH]c(=O)[nH]c2-c2cc(OC)c(OC)c(OC)c2)cc1OC 71331405 VFMYQUFWGYTOSN-UHFFFAOYSA-N 429.429 2.665 0 1 IFAF Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)N[C@@H](CCc4ccccc4)C(=O)O)c3)cc21 73310732 RRRCPTXVLMYSGV-IBGZPJMESA-N 430.464 2.744 0 1 IFAF COC(=O)[C@@H]1CCCN1Cc1ccc2c(c1)CN(Cc1cccn1-c1ncccn1)CCO2 95602332 NYBIHSAWMPFPQL-QFIPXVFZSA-N 447.539 2.799 0 1 IFAF O=C(Cc1ccccn1)N1CCCCN2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 95875195 HHLDRMSRJWVWNH-TUNNFDKTSA-N 444.373 2.838 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)N(Cc3ccccc3Cl)[C@@H]21 100142340 FRGNTWRPDAOXEK-JWVQJZPJSA-N 441.959 2.835 0 1 IFAF CC(C)Nc1nnc(-c2ccc3[nH]cc(-c4nccc(N5CCN(C)C(=O)C5)n4)c3c2)o1 204775542 NKMYQTUJBXFCQW-UHFFFAOYSA-N 432.488 2.774 0 1 IFAF COc1cc(O)c2c(=O)cc(C(=O)NCCCN(C)Cc3ccccc3OC)oc2c1 299856992 LRRJLABJXWWLLK-UHFFFAOYSA-N 426.469 2.768 0 1 IFAF CCS(=O)(=O)NCCCc1nc2c(Br)ccc(Br)c2[nH]1 586942826 PGCGLPGFHJJSGH-UHFFFAOYSA-N 425.146 2.960 0 1 IFAF COC(=O)c1cc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2cn1 586944373 OYVSCUTUYBOPKB-UHFFFAOYSA-N 442.522 2.994 0 1 IFAF CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1 587394196 DGHINEAFUBUCJS-FQEVSTJZSA-N 447.539 2.742 0 1 IFAF COc1ccc(C(=O)C2CCN(C(=O)CCCc3cn4cc(F)cc4c(=O)[nH]3)CC2)cn1 653905794 ZWSDFCUUVVGTIL-UHFFFAOYSA-N 440.475 2.615 0 1 IFAF CCC[C@@H](NC(=O)/C(=C/c1ccccc1)CN1CCN(c2ccc(O)cc2)CC1)C(=O)O 1772635165 UOQWDHAEZLXLAG-VEYZUFFBSA-N 437.540 2.967 0 1 IFAF Cc1ccc2sc(-c3c(O)nc(N4CCOCC4)nc3N[C@@H]3CCCNC3)nc2c1 1772644786 TZUXTMLEAKQRKO-CQSZACIVSA-N 426.546 2.768 0 1 IFAF O=C1[C@H]2C[C@@H](CN2S(=O)(=O)Cc2ccccc2)Oc2ccccc2N1Cc1cccnc1 2356299327 GJHCGNZEULDWNI-RBBKRZOGSA-N 449.532 2.980 0 1 IFAF COc1ccc(-n2c(=O)c(-c3ccc(F)cc3)nc3cnc(N4CCOCC4)nc32)cc1 4238798 CVNQENILKYZNDB-UHFFFAOYSA-N 433.443 2.827 0 1 IFAF COc1cc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)ccc1S(N)(=O)=O 12355164 WYJJUIPBAVISMJ-UHFFFAOYSA-N 432.506 2.712 0 1 IFAF C[C@@H](CC(=O)N[C@@H](CC(=O)O)c1ccccc1)NC(=O)c1cc2cc(C(=N)N)ccc2o1 13776141 WUZSNWBBAUJIQE-GUYCJALGSA-N 436.468 2.557 0 1 IFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ncccc3C(F)(F)F)CC2)cc1 84739190 YLFFVZRZVCYQKV-UHFFFAOYSA-N 440.447 2.736 0 1 IFAF Cc1c(Cc2ccc(F)c(C(=O)N3CCc4cccc5c4[C@H]3CNC5=O)c2)n[nH]c(=O)c1C 95584360 YNHFLDPZFURLFR-OAQYLSRUSA-N 446.482 2.600 0 1 IFAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@H]23)cc1 95795349 LURUAEVVSCDZBN-OYRHQHFDSA-N 427.504 2.868 0 1 IFAF COc1ccc(CN2CC3(CN(C(C)=O)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)cc1 95865398 IQBYRAFTNYKLLT-JOCHJYFZSA-N 435.524 2.834 0 1 IFAF Cn1cc(-c2cnc3oc4c(-c5cnn(C)c5)nc(=O)n(CC[C@H]5CCCO5)c4c3c2)cn1 96907426 HKMAYQXCIOLGBJ-QGZVFWFLSA-N 445.483 2.908 0 1 IFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1cccc(OCc2c(C)no[n+]2[O-])c1 100049487 IUYHZSXJWWHRST-WENBPLFZSA-N 429.429 2.617 0 1 IFAF COc1cccc(CN2C(=O)CC[C@H]2C(=O)N2CCC[C@H](CNC(=O)OC(C)(C)C)C2)c1 169341605 QDRCQROEVURJGF-QUCCMNQESA-N 445.560 2.950 0 1 IFAF O=c1cc(-c2ccnc(NC3CCOCC3)n2)cnn1[C@H](CO)c1ccc(Cl)c(F)c1 169701507 TUWYKRZPQJEJGS-LJQANCHMSA-N 445.882 2.665 0 1 IFAF CN1CCC[C@H]1COC(=O)[C@H]1CCCN1C(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1 299883577 ROJNABWSAVJXQA-FUHWJXTLSA-N 444.513 2.960 0 1 IFAF O=C(O)c1ccc(NS(=O)(=O)c2ccc(-c3ccc4c(O)nc(O)nc4n3)cc2)cc1 587562596 HEWJPRJTLRRQCL-UHFFFAOYSA-N 438.421 2.602 0 1 IFAF Nc1ncc(-c2cc(N3CCC4(CC3)COC4)nc(N3CC4CC3C4)n2)cc1OC(F)F 653668903 YTUXLLUNYDLIPL-UHFFFAOYSA-N 444.486 2.938 0 1 IFAF COc1ccc(-c2cn([C@H](C)[C@](O)(Cn3cncn3)c3ccc(F)cc3F)nn2)cc1 1857635032 PCPXDOPUCFJKPH-SPLOXXLWSA-N 426.427 2.972 0 1 IFAF Cc1nc(-c2ccccc2)cc([C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CSCC(=O)O)n1 2356841398 NIEPCSMZLSPURD-GBESFXJTSA-N 440.569 2.564 0 1 IFAF COC(=O)[C@H](C(C)C)N1Cc2nnn(Cc3ccccc3)c2-c2ccccc2S1(=O)=O 96019979 SZAROAIVGJIGJR-FQEVSTJZSA-N 440.525 2.695 0 3 IFAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCCOCCO)cc1 4081022 PPRKQIPOQAWRQK-FPOVZHCZSA-N 449.910 2.762 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cccnc2SC)C1 82198232 LTNKNARHKDGWEY-YQVWRLOYSA-N 437.606 2.727 0 1 IFAF CCOc1ccccc1/C=C/C(=O)N1C[C@@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCO 82210541 QHARFDKSZNRYQR-JSJGNVMISA-N 444.572 2.773 0 1 IFAF CC(C)C1=C2[C@@H]3CC[C@@H]4[C@@H](O)O[C@@H]5[C@H](O)CO[C@@H]6O[C@@H]([C@@H]4[C@]65O)[C@]3(C)CC[C@]2(C)CC1 85728310 FTZQOXPOWUWXJV-SPOXHIOVSA-N 434.573 2.746 0 1 IFAF in-man O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(NC2CCOCC2)nc1OC1CCC1 95575123 OQYNPGFEABZSEN-VBJIDNHRSA-N 442.560 2.668 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccc2c(c1)OCO2)CC31CN(C)C1 95662200 CUFWAONJTIEPTM-FQEVSTJZSA-N 435.524 2.648 0 1 IFAF NC(=O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O 95872201 IDZNAKPTABSFDP-NNMXDRDESA-N 445.519 2.700 0 1 IFAF Cn1cc(-c2cc(OCC(CO)CO)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 144912138 NQMKAOPKVFKVLL-NRFANRHFSA-N 434.414 2.845 0 1 IFAF CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccccc3)[C@H]3CCCO3)c(=O)c2=O)c1O 207401178 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432.532 2.792 0 1 IFAF C[C@H](C(=O)O[C@H](C)CC=CC=C[C@@H]1CC[C@]2(C[C@@H]3OC[C@](C)(C(=O)O)[C@@H]3O2)O1)[C@@H](C)O 2356463632 HITJIMVQWUIHFQ-GGNVJUDESA-N 438.517 2.591 0 1 IFAF Cc1ccc(CN2CCC[C@@H]2c2nc(C3=C[C](N4CCC(C(N)=O)CC4)NC=C3)no2)cc1 2356867203 FBRFKFFTDFWEEJ-OAQYLSRUSA-N 447.563 2.902 0 1 IFAF C[C@H]1CNC(c2ccc(-c3nc(-c4ccc(C5=N[C@@H](C)CN5)cc4)nc(N(C)C)n3)cc2)=N1 1658585 KUNUEPQNRDPWBI-HOTGVXAUSA-N 440.555 2.748 0 1 IFAF OC[C@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 13794095 QYBNKBNKUCJAOT-DFBJGRDBSA-N 430.556 2.936 0 1 IFAF CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2[C@H]1C1(CC=CC1)C(=O)N2C(=O)C1CC1 29394809 CPADZQQSUOVOIF-KSZLIROESA-N 445.560 2.620 0 1 IFAF CN(C)CCN(C)C(=O)c1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2 40934593 WFPIXXHOAALQOF-FQEVSTJZSA-N 447.539 2.900 0 1 IFAF Cn1c(Cc2c(F)cccc2F)nc2c1c(=O)n(CC1CC1)c(=O)n2Cc1ccco1 45354274 WCFZQVPJCXXOQP-UHFFFAOYSA-N 426.423 2.817 0 1 IFAF CC[C@H]1Cn2c(c(NCc3cccc(C(=O)O)c3)c(=O)n(Cc3ccc(F)cc3)c2=O)N1 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N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NS(=O)(=O)c2ccc3ccccc3c2)CC1 261189078 YKYFCUZSEAKDFM-QRFRQXIXSA-N 433.599 2.537 0 1 IFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4nc(Br)c[nH]c-4n3)c2)o1 586922592 AXJGUUVONHVJHN-UHFFFAOYSA-N 449.290 2.653 0 1 IFAF COc1ccc(S(=O)(=O)N2CCC3(CC2)Oc2cc(OC)cc4c2C(=O)[C@H]3C4)cc1 587450710 UFQHWCWPQICCMS-GOSISDBHSA-N 429.494 2.675 0 1 IFAF CCCC[C@H](CN(O)C=O)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1cc(C(C)(C)C)on1 653882871 OBKBQTFUZBLNTH-CVEARBPZSA-N 434.537 2.946 0 1 IFAF COC(=O)c1cc([C@@]2(C)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)ccc1O 962623369 BKJPVWKPOAWVKQ-ORAYPTAESA-N 425.359 2.940 0 1 IFAF Cc1c(O)ccc2c1[C@@](C)(c1cccc(OCc3cc(C(=O)O)no3)c1)N[C@H](C(=O)O)C2 963554198 TUPPBIICLPQYRG-GAJHUEQPSA-N 438.436 2.828 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1CCOC[C@H]1Cc1ccc(O)c(-c2ncccn2)c1 1772644086 OBGUWOPMHXCGQJ-GOSISDBHSA-N 442.479 2.514 0 1 IFAF COc1cc([C@@]2(C)NC(=O)N(CC(=O)c3ccc(F)cc3F)C2=O)cc(OC)c1OC 1857545118 ZEYQTYMPHMKOQR-OAQYLSRUSA-N 434.395 2.641 0 1 IFAF CC(C)(CO)Cn1c(Cn2nc(S(C)(=O)=O)c3ccncc32)nc2cc(Cl)ccc21 1857750953 GKLSWCVTHGCHNP-UHFFFAOYSA-N 447.948 2.905 0 1 IFAF Cc1cc(CNC(=O)C[C@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)on1 59796168 WNXLWPJFYKCXRM-QHCPKHFHSA-N 432.524 2.622 0 3 IFAF O=C(Nc1ccc(-n2cccn2)cc1)C1=COC2=NC(=O)N(Cc3ccccc3)CCN12 205226914 IZQWFOUDZIDXLH-UHFFFAOYSA-N 428.452 2.976 0 3 IFAF NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1 3831988 WJPYSLNVRNBWAJ-KXXGJQBSSA-N 433.552 2.528 0 1 IFAF COc1ccccc1CNC(=O)CCn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O 8593977 IUZXIZDIYUXQPT-UHFFFAOYSA-N 431.496 2.914 0 1 IFAF CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@@H]4O[C@@H](C[C@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31 35086298 UPNPHDYOBCYLCB-GDSDLLCPSA-N 438.561 2.746 0 1 IFAF CC1CCN(C(=O)c2c(F)cccc2OCC(=O)N[C@H](CO)Cc2ccccc2)CC1 49070483 CJVGGNQSJCAKDP-IBGZPJMESA-N 428.504 2.796 0 1 IFAF CCC[C@H](C(=O)c1cc(C(=O)C(C)C)c(O)cc1O)[C@@H]1C[C@H](O)[C@]2(O[C@H]2CC)[C@H](O)O1 85998227 ZVHCTEUOWHUIMG-LSQJTHLASA-N 436.501 2.551 0 1 IFAF biogenic Cc1nc(N2CCN(C)CC2)nc(C)c1Sc1nccc(NC(=O)c2ccco2)n1 103254998 WCQWUPRSANXCCR-UHFFFAOYSA-N 425.518 2.632 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)C[C@@H]2C1 116822218 WROWCFPQALIYDG-BGYRXZFFSA-N 437.507 2.933 0 1 IFAF O[C@@H]1CNCCN(c2cccc(-n3ncc4cnc(-c5cncc(C6CC6)c5)cc43)n2)C1 211034186 TWMFYPYXRNFCRE-HXUWFJFHSA-N 427.512 2.525 0 1 IFAF CCO/N=C/[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 219005161 UKPVFNBYYUWVEC-RDOPTFLASA-N 449.931 2.874 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4cc5c(cc4[nH]3)OCC(=O)N5)CC2)cc1 586955174 VECLNUSVPSWTRK-UHFFFAOYSA-N 426.498 2.771 0 1 IFAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(S(=O)(=O)CC)cc2[nH]1 586965719 VXXOHONGLXAHBF-UHFFFAOYSA-N 445.574 2.813 0 1 IFAF CC=C1CN2CC[C@]34Cc5occc(=O)c5O[C@]35[C@H]2C[C@H]1[C@@H](C(=O)OC)N5c1ccccc14 2356461718 RINWKYUPYDFBMH-WTXILHKTSA-N 446.503 2.625 0 1 IFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCCO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 13827872 YKJVPYSYVNFMQQ-PYMKGJPVSA-N 442.464 2.929 0 1 IFAF CCO[P@](=O)(O)O[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 13861227 LYLXISWQFRPAQH-IRXDYDNUSA-N 426.406 2.848 0 1 IFAF CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C[C@@H]2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@@H]12 27083798 LBMXASQKAOXFBZ-QBEVQBSPSA-N 426.550 2.520 0 1 IFAF NCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82086080 CMVONRUKJFVZLP-SFHVURJKSA-N 440.525 2.704 0 1 IFAF C/C=C/c1ccc([C@@H]2[C@H](CO)N(CCC(F)(F)F)C23CN(C(=O)CN(C)C)C3)cc1 95794648 SPTPMVWRJYVFSM-LJGXYGFNSA-N 425.495 2.575 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)C 95861771 MWCQOQYATDENRI-IYOUNJFTSA-N 445.482 2.749 0 1 IFAF O=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1 95907124 VKLUEJXQBKWDCF-AABGKKOBSA-N 446.935 2.514 0 1 IFAF COc1ccc(Nc2ncc(N3CCC[C@@H]3CO)cc2-c2nc(C)nc3[nH]cnc23)cn1 113149928 VIXBXYSJFIKNMD-OAHLLOKOSA-N 432.488 2.832 0 1 IFAF COc1ccc(-n2c(CCN3C(=O)c4ccccc4C3=O)nc3ncccc3c2=O)cc1 113768643 RNKUIMMOMHANNA-UHFFFAOYSA-N 426.432 2.628 0 1 IFAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(C(C)(C)O)CC2)CC1 117621171 JYLPMNDFBHSHCU-MAEOIBBWSA-N 449.621 2.766 0 1 IFAF C[C@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4cn(C)c(C(=O)NC5CCCC5)n4)cc3n21 117688589 MYNPMSCRXYCTGE-AWEZNQCLSA-N 448.527 2.994 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(C(=O)O)c(F)cc2[nH]1 586947225 ZIZJZOMBDQAKSA-GFCCVEGCSA-N 433.461 2.833 0 1 IFAF CS(=O)(=O)c1ccc2nc(-c3cc(S(=O)(=O)N4CCC4)ccc3Cl)[nH]c2c1 586954916 ISEHAGZVAYZPKV-UHFFFAOYSA-N 425.919 2.681 0 1 IFAF COc1cc(-c2nc3ccc(C4=C(C)CC(=O)NN4)cc3[nH]2)ccc1OCC(=O)NC(C)C 587220400 RNCGPYLPYUCEGG-UHFFFAOYSA-N 449.511 2.897 0 1 IFAF CCn1ccc(C(=O)C[C@@]2(C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587764448 PZQNYIIVWPQLJY-NSPYISDASA-N 438.297 2.980 0 1 IFAF CCn1ccc([C@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587767440 YYYFKWZMADXVOD-WYRIXSBYSA-N 438.297 2.715 0 1 IFAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCNc1ncccn1 1772588132 SAVUIUUFHRZFRP-UHFFFAOYSA-N 441.561 2.858 0 1 IFAF COc1n[nH]c2cc(NC(=O)N[C@@H](c3ccc(F)c(Cl)c3)C(C)(C)O)nc(CO)c12 1772642551 FSNGOXPAIOSUSZ-INIZCTEOSA-N 437.859 2.885 0 1 IFAF COc1cc(C)c(S(C)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 1857769001 MWRKTLNQFYRZJG-UHFFFAOYSA-N 429.502 2.894 0 1 IFAF O=C(CSc1nc2ccccc2c(=O)n1C[C@H]1COc2ccccc2O1)N1CCCC1 2971143 QGCSFRWAIKEGCQ-INIZCTEOSA-N 437.521 2.951 0 1 IFAF O=C(COc1ccc(OCCNC[C@H](O)COc2ccccc2F)cc1)N1CCCCC1 29469045 BGHXUZDKGBCOKT-IBGZPJMESA-N 446.519 2.625 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)NCc3ccccc3N)cs2)c1 82085644 WVIPGDRFWUMCQL-UHFFFAOYSA-N 440.525 2.798 0 1 IFAF O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1 95604563 JTIOTWTUDVMQPE-AABGKKOBSA-N 446.935 2.514 0 1 IFAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CC1)C[C@H](C)[C@H](OC)CN(C)C2=O 95689993 VQXGITUCISALNO-CKJXQJPGSA-N 445.560 2.778 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C 95691899 CAPXFCIRSRTCCK-XCGNWRKASA-N 445.560 2.778 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95711594 HBFMRNNRINOYOM-ZSDSOXJFSA-N 429.492 2.586 0 1 IFAF COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2CCCO 169358996 WVYIUPVTXSPATQ-VVLHAWIVSA-N 429.298 2.783 0 1 IFAF Cn1c(=O)n(C[C@@H]2CC2(F)F)c2ccc(C3=C[C@H]4CC[C@H]3CN4C(=O)c3ccon3)nc21 208800774 WSMLYHXZMALWCQ-MELADBBJSA-N 441.438 2.696 0 1 IFAF CN1C(N)=N[C@](C)(c2sc(-c3ccnc(-c4cccnc4)c3)cc2F)CS1(=O)=O 219616511 LDWPLTDIOBMLIS-IBGZPJMESA-N 431.518 2.816 0 1 IFAF Cc1cc(-c2n[nH]c3cc(NC(=O)N[C@H]4CN(C)C[C@@H]4C4CCOCC4)ncc23)ccn1 261163950 RKZHFLNPZBIWIF-QUCCMNQESA-N 435.532 2.807 0 1 IFAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(Br)cc(C(=O)O)c2[nH]1 586930609 UBNZXVCUPQMXCF-UHFFFAOYSA-N 440.275 2.558 0 1 IFAF CCn1cc([C@@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587762805 GGNMZSKENANTRI-JEOXALJRSA-N 438.297 2.715 0 1 IFAF CN1c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O 653846601 SRMSEKPITZQWRD-UHFFFAOYSA-N 446.960 2.788 0 1 IFAF COc1cccc2c3c(cnc12)CCN[C@@]31CN(C(=O)OC(C)(C)C)CC[C@@H]1C(=O)O 963060589 TXWXQENCAHDTJD-WAIKUNEKSA-N 427.501 2.926 0 1 IFAF COC(=O)[C@]1(O)[C@H]([S@](C)=O)CC[C@@H]2[C@]3(C)C[C@H](c4ccoc4)OC(=O)[C@@H]3CC[C@@]21C 2356410317 HLTQYYURIKFIDW-HHNVMQAASA-N 438.542 2.751 0 1 IFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@@H]2[C@@H]1C 2356723696 RIDTUMWMYWONTE-FBWXYLTKSA-N 445.604 2.679 0 1 IFAF COc1cc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)(C)C)c2cc1OC 8566316 JRWLXSPESACIOZ-UHFFFAOYSA-N 437.500 2.626 0 1 IFAF Cc1cccc2c1O[P@](=O)(OC[C@@H]1C=C[C@H](n3cnc4c(=O)[nH]c(N)nc43)C1)OC2 13561140 LHGAUFVMLCRJDH-DUVCIEFOSA-N 429.373 2.861 0 1 IFAF COCCOCCN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 13746882 PUULHSKEAHPNQB-AJSBUHFISA-N 443.496 2.928 0 1 IFAF CNC(=S)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 18323407 BPFGIHSHLQCJIV-PKOBYXMFSA-N 447.601 2.747 0 1 IFAF CCOC(=O)[C@@]1(C)N[C@H](c2ccccc2F)[C@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 19529752 FNDRMHMJFIHCSU-SMOZNVCYSA-N 438.455 2.800 0 1 IFAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cnco3)ncc(F)c12 34820840 BKTSRBTZGGUXTK-UHFFFAOYSA-N 447.426 2.524 0 1 IFAF O=C(C[C@H]1NC(=O)NC1=O)/N=c1\scc(-c2ccccc2)n1-c1ccc(Cl)cc1 40901291 OXJJDJZIANPWPD-LYLVPTPKSA-N 426.885 2.885 0 1 IFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1 95886903 JOEKHTNVWLEBBB-LNRXMEIDSA-N 438.515 2.523 0 1 IFAF CN(C)CCCN1Cc2cc(-c3ccc(/C=C4/NC(=S)NC4=O)s3)ccc2C1=O 103238454 GVSPPHLDEBXYQU-GZTJUZNOSA-N 426.567 2.668 0 1 IFAF COC[C@H](C)NC(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 169701711 ZOLZKQNHNFRETJ-AWEZNQCLSA-N 447.499 2.905 0 1 IFAF Cc1c([C@@H](O)c2ccccc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C 197950424 MXYVDGBMUWHEFC-MWTRTKDXSA-N 448.571 2.908 0 1 IFAF COc1nc(N)nc(N2CCCC2)c1[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587596213 RIMJBQMQSPONBZ-OXQOHEQNSA-N 434.452 3.076 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CO)(c2ccc(S(C)(=O)=O)cc2)N1 587846352 DDYAJPBVPWCVLI-ZMZPIMSZSA-N 428.323 2.762 0 1 IFAF CN1C(=O)C[C@@H]2CN[C@]3(CCN(C(=O)OCc4ccccc4)C[C@H]3C(=O)O)c3cccc1c32 963017648 DCVQLDJLBWABQH-VDABOFBKSA-N 449.507 2.679 0 1 IFAF Cc1[nH]nc(Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)nc(N3CCOCC3)n2)c1C 1772626406 GJZNEAYNDPOYQW-UHFFFAOYSA-N 449.519 2.884 0 1 IFAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)CCC3)ccc1NC(=O)Cn1nc(C)cc1C 1857558707 QPKIZDADBIQFAX-UHFFFAOYSA-N 431.500 2.782 0 1 IFAF COCCN(C[C@H]1Cc2c(cccc2N2CCNCC2)CN1)[C@H]1CCCc2cccnc21 1857645053 BCNCPSDKLRPTET-RDGATRHJSA-N 435.616 2.532 0 1 IFAF COc1cc2c(c(CC=C(C)C)c1O)O[C@@H]1COc3cc4c(cc3[C@@]1(O)C2=O)OCO4 2356452759 CFXVAPNYVCUBSR-XXBNENTESA-N 426.421 2.862 0 1 IFAF COc1cc(CN2CC(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc(OC)c1OC 2112069 FVRVQYRNEINPRW-RUZDIDTESA-N 449.507 2.836 0 1 IFAF biogenic COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@](C)(O)[C@](C)(O)C2 3825655 CEJIPXOCYAJTPZ-XZOQPEGZSA-N 434.485 2.703 0 1 IFAF biogenic,in-vitro CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)C1 4045439 LUXKLXZSTIOJRU-LMNJBCLMSA-N 426.542 2.643 0 1 IFAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1)c1cnccn1 4222227 GDXGEAYLKDQOGE-KXBFYZLASA-N 433.493 2.560 0 1 IFAF biogenic COc1cc([C@@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)CN(C)C)cc(OC)c1OC 27442937 DYUCLKAUJCZVRG-QHCPKHFHSA-N 442.516 2.559 0 1 IFAF CCCC(=O)c1c(O)c(C)c(O)c(C[C@@H]2C(=O)[C@H](C(=O)CC)C(=O)C(C)(C)C2=O)c1O 59671545 YEVLHTFPUACDLE-WBMJQRKESA-N 432.469 2.596 0 1 IFAF C[C@@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1 66114593 OVNWHOGUZJEKAS-OAHLLOKOSA-N 438.933 2.698 0 1 IFAF COCC[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1 95581933 IDQNLUQAYNKBEW-SFHVURJKSA-N 442.951 2.803 0 1 IFAF O=C(c1ccncc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccccc3F)cc1)[C@@H]2CO 95798160 KMROYMYNBGOWDL-GPXNEJASSA-N 431.467 2.699 0 1 IFAF O=C1C[C@@H](c2ccc(O)cc2)NCCCN(C(=O)/C=C/c2ccc(O)cc2)CCCCN1 138826028 APTGQAOJVZBXPO-APYIBEOOSA-N 437.540 2.961 0 1 IFAF NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F 299856758 BZIKSZZVJAQWMC-SBBZOCNPSA-N 434.472 2.556 0 1 IFAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(F)c2[nH]1 586934407 APPRZBZKWFYRBZ-OAHLLOKOSA-N 445.925 2.810 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2c(O)cc(O)cc2O[C@@]1(O)Cc1ccc(O)cc1 587413507 RIWXMAHSORTYAM-RPWUZVMVSA-N 435.432 2.878 0 1 IFAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN(C(=O)OC(C)(C)C)[C@H](C(=O)O)[C@H]4C1)[C@@H](C2)C3=O 587439041 SRIUAXXYNNXJDX-SZGSHKSWSA-N 429.469 2.912 0 1 IFAF COC(=O)[C@@H]1CC[C@]2(C[C@H]1C(=O)OC)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587596895 XAUYAZLDXZSSMV-QUOLLOSJSA-N 426.421 2.855 0 1 IFAF COc1ccc(CCCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(OC)c1 587929662 ZKPLURGVIJJESS-UHFFFAOYSA-N 445.541 2.776 0 1 IFAF CN1C(=O)C[C@@H]2CN[C@]3(CCN(C(=O)OCc4ccccc4)C[C@@H]3C(=O)O)c3cccc1c32 963017645 DCVQLDJLBWABQH-RAWGQGSESA-N 449.507 2.679 0 1 IFAF COC(=O)[C@@]1(CO)CCCC2=C1[C@@H](OC(C)=O)C[C@@H](C)[C@]21C[C@@H](c2ccoc2)OC1=O 1911576765 JYZISRYYOYGBOG-UQCZPEFRSA-N 432.469 2.858 0 1 IFAF CCCCC[C@H](O)C[C@H](O)CC(=O)OC(C)(C)OC(=O)CC[C@H](O)C[C@H](O)CCCC 2356796505 NIMBUXQBWUARPR-FYQPLNBISA-N 448.597 2.974 0 1 IFAF COc1ccccc1-c1ccnc(N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NC(=O)Nc2ccccc2)n1 2356838002 LPGMZGKXVPEZTQ-KRXUUXHPSA-N 447.495 2.921 0 1 IFAF COC1=C([S@](C)=O)C2=C3c4c(c5cc(O)ccc5n4[C@H](NC(C)=O)C2)C=CN(C)[C@@H]13 2356856879 SEGWBULWTFVKBT-IEYFXREMSA-N 425.510 2.674 0 1 IFAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 760569 ZWCPITFPZJTTQP-QRFRQXIXSA-N 446.592 2.789 0 1 IFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C 95711523 RACODSLPTPSRLF-GCKMJXCFSA-N 436.549 2.823 0 1 IFAF CC(=O)O[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC/C(=C/C(=O)OCCN(C)C)[C@H](C)[C@@H]3C(=O)C[C@H]21 103580436 VSOOIUBBPUOYRM-PRNPQLQOSA-N 449.588 2.752 0 1 IFAF biogenic,in-vitro COC[C@H](Nc1nc(Nc2ccc([S@](C)(=N)=O)cc2)ncc1Br)[C@H](C)O 169684944 CXDXSBLYPKFPLO-ZGDRSKFESA-N 444.355 2.826 0 1 IFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@H](O)C3)cc2F)cn1 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CN1CCN(c2cnc3c(NCCc4ccccn4)nc(-c4ccccc4)nc3n2)CC1 142662425 XVDFQRSKOHBALI-UHFFFAOYSA-N 426.528 2.888 0 1 IFAF NC(=O)c1cc(OCCN2CCCOC2=O)cc2c1-c1ccccc1[C@@]2(O)C(F)(F)F 144909332 YQJXUCSMBYMUSD-FQEVSTJZSA-N 436.386 2.785 0 1 IFAF COc1cc(C[C@H]2O[C@H](CC(=O)c3ccc(OC(C)=O)c(OC)c3)C[C@H]2O)ccc1O 238755901 CDAYVZMQSSXTQP-ZWDAVXSWSA-N 430.453 2.669 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c2c(-c3ccccc3)noc2C)C1 299876340 FMXMFBFIZZQTMF-ATZDWAIDSA-N 429.517 2.547 0 1 IFAF COC(=O)c1cc(Cl)c2[nH]c(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)nc2c1 586955645 QSZQQACBONMODP-UHFFFAOYSA-N 434.905 2.570 0 1 IFAF COC(=O)[C@@H]1C(=O)C[C@@H](C(=O)OC)c2nc3ccc(O)c4c3c(c21)-c1ccccc1C4=O 586990867 GZXBSPMVOLZPEC-CWTRNNRKSA-N 431.400 2.638 0 1 IFAF CN(C)S(=O)(=O)c1ccc2nc([C@@H](N)CCCNC(=O)OCc3ccccc3)[nH]c2c1 587258924 AZLXZSKLXHWCFL-KRWDZBQOSA-N 445.545 2.520 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CNS(C)(=O)=O)(c2ccccc2)N1 587841024 OUCCRRWWZNHCSM-XIKOKIGWSA-N 427.339 2.915 0 1 IFAF C[C@H](NC(=O)c1n[nH]c2cc(NC(=O)C(c3ccccc3)c3ccccc3)ccc12)C(N)=O 653784838 FJHZLIRWBUSEGO-HNNXBMFYSA-N 441.491 2.937 0 1 IFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)C[C@H]1c1ccc(F)cc1 1772620941 KZPXERAOVZJKLK-IBGZPJMESA-N 435.496 2.575 0 1 IFAF COc1cc([C@H]2c3cc4c(cc3CCN2CCN(C)C)OCCO4)cc(OC)c1OC 1857751955 AMYFIWXANIAXPP-QHCPKHFHSA-N 428.529 2.993 0 1 IFAF COc1ccc(N(CC(=O)Nc2ccc(C)cn2)S(=O)(=O)c2c(C)noc2C)cc1 4034955 ASJOYNQMBRENIS-UHFFFAOYSA-N 430.486 2.837 0 3 IFAF COc1ccccc1NC(=O)C1CCN(C(=O)c2sc3nc[nH]c(=O)c3c2C)CC1 8600225 OCKLOOMVVJJZHM-UHFFFAOYSA-N 426.498 2.793 0 1 IFAF COc1cc([C@H](O)[C@H]2C(=O)OC[C@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1OC 14676602 OAOSUAXPARQSHL-UAOJZALGSA-N 446.452 2.515 0 1 IFAF biogenic O=C(O)CSCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(Cl)cc2)ccc1=O 25434729 KCUUJZQSQRUNTI-HIFRSBDPSA-N 432.929 2.932 0 1 IFAF biogenic COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(F)cc4)CC3)nc(N)c2cc1OC 25963940 DOCNVAAXJTVMNS-VMPITWQZSA-N 437.475 2.730 0 1 IFAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@@H](C)N)CC2 27562414 XUBZHIGHIZTZPU-WBMJQRKESA-N 444.553 2.912 0 1 IFAF CC(C)NC(=O)c1cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2s1 36473581 KPIMNRSCWULJDU-UHFFFAOYSA-N 426.546 2.767 0 1 IFAF CCS(=O)(=O)NC1CCN([C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72141452 MUFFADVTDULLBO-SFHVURJKSA-N 428.480 2.989 0 1 IFAF Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC[C@H](Cc4ccccc4)C(=O)O)c3)cc21 73314820 FMZVNWWLRGOIPX-IBGZPJMESA-N 430.464 2.602 0 1 IFAF CCCS(=O)(=O)Nc1ccc(F)c(NC(=O)c2csc3c(N)ncnc23)c1F 84669114 WWRQXSNKYPVJOU-UHFFFAOYSA-N 427.458 2.956 0 1 IFAF in-vitro CC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95711596 HBFMRNNRINOYOM-VFCRVFHLSA-N 429.492 2.586 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@H]1CN(C)C 95849887 VXFJIZOVTNBNAE-JKSBSHDWSA-N 446.592 2.923 0 1 IFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2)O1)NCCc1ccccc1 95884950 CWSXDRNTEREEBO-RCTAOEEJSA-N 438.568 2.545 0 1 IFAF Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(=O)(=O)C(C)C)c3)ccc12 113259026 LCQNQUYAQZJSKH-NRFANRHFSA-N 432.546 2.723 0 1 IFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC[C@H](N)C4)cn3)nc2n1C1CCCC1 113523823 PDMWDVSSTBDYJL-INIZCTEOSA-N 434.548 2.924 0 1 IFAF O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(OC[C@@H]2C[C@H]3[C@@H](C2)C3(F)F)cc1F 261098780 FWFXKNJDDZISMQ-YHPBZONMSA-N 438.855 2.830 0 1 IFAF CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H]1CCC[C@@H]2N1CC[C@@H](O)C1 299825854 CMXMFMTUSBCGOU-PXDUREFJSA-N 426.388 2.666 0 1 IFAF COc1cc(OC)c2[nH]c(CNS(=O)(=O)c3ccc(Br)s3)nc2c1 586942555 MZTOWLGWJZHZPB-UHFFFAOYSA-N 432.321 2.883 0 1 IFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CO)(c2ccc(S(C)(=O)=O)cc2)N1 587846351 DDYAJPBVPWCVLI-VOJFVSQTSA-N 428.323 2.762 0 1 IFAF Cc1noc(C)c1CN[C@@H]1CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1 2356305472 YVSZTURNBYLWMO-FXAWDEMLSA-N 448.514 2.993 0 1 IFAF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]23OC(=O)C=C[C@H](O)C[C@H](CO)C1 2356384414 IXONDWQZWWLZDF-WQNSGYOKSA-N 431.573 2.907 0 1 IFAF CCOC(=O)/C=C/c1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 27314875 IVFMYLIDZXBJND-ZUCPIXAKSA-N 446.459 2.656 0 1 IFAF N[C@@H](CC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1)C(=O)N1Cc2ccccc2C1 72106792 LVWPNNDXOVQQIH-VWLOTQADSA-N 442.563 2.744 0 1 IFAF COc1ccccc1N1CCN(CCCNS(=O)(=O)c2cccc3cccnc23)CC1 73163488 NXZKZLXMMCDKMO-UHFFFAOYSA-N 440.569 2.734 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)OCC(C)(C)N(C)C)cs2)c1 82083842 ZRBIUNCUTHTTKB-ZDUSSCGKSA-N 435.546 2.829 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299883664 RSKOVCWXYQYJSO-CTYBAWILSA-N 436.552 2.859 0 1 IFAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@](c2cccc(Cl)c2)(C(O)O)N1 962924937 IOTKJUQIHFSXSL-NZQKXSOJSA-N 441.867 2.991 0 1 IFAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@@H](NC2Cc3ccccc3C2)C[C@H]1O 2356307097 XFTRYQDMNIOXSI-ASDGIDEWSA-N 445.563 2.713 0 1 IFAF O=C(Cc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1)N1CCN(c2ccccc2)CC1 4004015 KCEAJKSGRZBQMC-UHFFFAOYSA-N 440.503 2.570 0 3 IFAF O=C(Nc1ccc2c(c1)OCCO2)[C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 6577376 YGRIAEZBSQKRPR-QGZVFWFLSA-N 439.493 2.798 0 3 IFAF CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCOCCO)cc1 4152116 FUDDCDONMLNNPU-FYYLOGMGSA-N 442.512 2.701 0 1 IFAF Cc1cnc(-n2ncc(C(=O)NC[C@@H]3COCCO3)c2C2CC2)nc1-c1cccs1 12079494 VBQYSWRDXQFDIO-OAHLLOKOSA-N 425.514 2.722 0 1 IFAF CN(Cc1ccccc1)[C@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O 14979464 SAUVKIVZRRWJCU-IBGZPJMESA-N 436.487 2.985 0 1 IFAF CC(C)n1cnc2c(Nc3ccc(Br)cc3)nc(N(CCO)CCO)nc21 26641821 MWSTVKLPZDHMRM-UHFFFAOYSA-N 435.326 2.704 0 1 IFAF CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](Cc1ccccc1)C(N)=O 29404652 DABGQNDZZXUUFS-VQTJNVASSA-N 425.529 2.677 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-n4ccnc4)nc4ccccc34)CC2)cc1 36382541 QAKUHBCAVCIBEX-UHFFFAOYSA-N 434.525 2.635 0 1 IFAF O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc2c(c1)CCNC2 36520920 YBAIDNPIPDMFFV-JEJOPICUSA-N 437.974 2.743 0 1 IFAF C[C@@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO 42850999 BHGXXPKHMZXFLF-UVKCRJDQSA-N 436.633 2.739 0 1 IFAF Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc2)co1 82069744 VUJUECWEVBHANQ-HXUWFJFHSA-N 446.507 2.979 0 1 IFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCCCC1 95886792 DLWPYFVJGIHEFS-KJJMTIBFSA-N 436.980 2.852 0 1 IFAF COc1ccc2cc(Cc3cc([C@@H]4O[C@H]([C@H](O)CO)[C@H](O)[C@H]4O)ccc3Cl)ccc2c1 96286173 XUYQOPLPMAPUTP-ZSXJVMONSA-N 444.911 2.608 0 1 IFAF CC(C)C[C@H](N)C(=O)N[C@@H]1CC[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@H]21 96921262 OAYFBRJWQSKSQE-HNONPPJISA-N 447.523 2.594 0 1 IFAF CCOC(=O)[C@H](C)N1C(=O)COc2cc(F)c(N3C(=O)c4ccc(C)cc4C3=O)cc21 103220806 ALERQULQXAIANG-LBPRGKRZSA-N 426.400 2.612 0 1 IFAF COCCn1c2c(c(O)nc1=O)[C@H](c1ccc(C(=O)O)cc1)C1=C(O)c3ccccc3C1=N2 103627529 KOKJCLUQNJNFLG-MRXNPFEDSA-N 445.431 2.843 0 1 IFAF Nc1nc2ccc(OC3CNC3)nc2n1C[C@@H](O)c1ccc(C(F)(F)F)cc1Cl 169351135 VUWBGLZAEMROMC-CQSZACIVSA-N 427.814 2.770 0 1 IFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N[C@H]2CCN(Cc3ccccc3)C2)nc1 199943802 USQFXRWHMFUABT-IBGZPJMESA-N 440.573 2.919 0 1 IFAF C/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@]2(C)[C@@H]([C@H](C)O)CC[C@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 255279011 WYMGKLKWWHPNFG-TYUPQONJSA-N 448.600 2.881 0 1 IFAF CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587828489 SWQJUYXYUBNMLL-NQVODPSESA-N 426.282 2.977 0 1 IFAF CC(C)(O)CC(=O)N1CC[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]21 653845421 VGPVZPALXCWXDX-NYHFZMIOSA-N 436.487 2.889 0 1 IFAF CNc1ncc2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)c(=O)n(CCO)c2n1 653861025 CTHCTGQFKJADML-UHFFFAOYSA-N 437.887 2.605 0 1 IFAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2cccc(OCCN3CCOCC3)c2)N1 963239120 ZWUDRZLNVGXYIL-BJKOFHAPSA-N 433.508 2.634 0 1 IFAF CC(C)=CC[C@@H](O)[C@@H](C)CCOc1ccc(CCNC(=O)C=CS(C)(=O)=O)cc1O 2356419892 IEWVIPWDRYCORF-PKOBYXMFSA-N 439.574 2.731 0 1 IFAF COC(=O)[C@@H]1C[C@]23C(=O)[C@H]4C[C@H]5N(C[C@@H]4C)C[C@H](CCC4=C2[C@@H]1CC4)[C@]53COC(C)=O 2356668751 AKKGRTXQCJCVRL-BBNWNFAQSA-N 427.541 2.755 0 1 IFAF Cc1ccc(C(=O)NCCc2nnc3ccc(NCc4ccc5c(c4)OCO5)nn23)cc1 9578756 RHZAWNYSKKIJNG-UHFFFAOYSA-N 430.468 2.746 0 3 IFAF COc1ccc(CN2C(=O)[C@@H](CC(=O)NCc3ccco3)CC(C(=O)N(C)C)=C2C)cc1 61923374 CNFVGTOFNGHETQ-GOSISDBHSA-N 439.512 2.705 0 3 IFAF CCCCO[C@H]1C[C@H](C(=O)NCCO)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 4546523 AJPCHPGZUBXZTC-FCHUYYIVSA-N 426.513 2.987 0 1 IFAF Cc1cc(C(=O)N2CC(O)C2)ccc1[C@@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O 40891884 WGQJLWUFEODORK-SFHVURJKSA-N 430.888 2.854 0 1 IFAF COc1ccc([C@H]2C=C(c3ccccc3)N=C3SC(S(N)(=O)=O)=NN32)cc1OC 72183989 ABNJJOAZSFXCDN-OAHLLOKOSA-N 430.511 2.764 0 1 IFAF COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)N(C)CC(C)C)cc(OC)c1OC 82216592 HDPATGWDJBDAAG-UHFFFAOYSA-N 444.532 2.734 0 1 IFAF CCN1[C@H](C(=O)NCc2ccccn2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]21 95879764 QVLAPONSHSINRA-ZQRMPTRQSA-N 448.567 2.501 0 1 IFAF CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 95903030 HTNOASUNFPMBNX-ZLLBNUPZSA-N 443.475 2.942 0 1 IFAF CCOC(=O)c1csc(-c2nc(-c3csc([C@@H](N)CCCNC(=N)N)n3)oc2C)n1 263620694 LDXVRBOROSJVJC-JTQLQIEISA-N 449.562 2.670 0 1 IFAF in-vitro O=C1COc2cc3[nH]c(CCN4C(=O)COc5cc(Br)ccc54)nc3cc2N1 587002066 IKTUFSOOVNFCPB-UHFFFAOYSA-N 443.257 2.624 0 1 IFAF COc1ccc([C@@]2(C(O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587810883 YHOWKIALWFPCBS-APBUJDDRSA-N 426.282 2.694 0 1 IFAF COc1ccc(NC(=O)N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3Nc2nccc(-c3ccco3)n2)cc1 2356816306 CZVATLHQTVGMBN-LFGUQSLTSA-N 437.456 2.514 0 1 IFAF C[C@H]1CC(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2S1(=O)=O 8931791 PKLFUUMKAXSEMU-LBPRGKRZSA-N 437.315 2.987 0 3 IFAF CCCCN1C(=O)[C@H](CC(=O)NCC2CCCCC2)CC(C(=O)N2CCOCC2)=C1C 61921973 XSWWSYSBFWBFKV-FQEVSTJZSA-N 433.593 2.854 0 3 IFAF CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC[C@H]3C(=O)Nc3ccc(F)cc3)ccc21 8589328 KNGSKLJGLIVAFM-IBGZPJMESA-N 445.516 2.872 0 1 IFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@H](C)C(=O)N1CCN(c2ccccc2)CC1 8605378 GVFRDNFBJXVESG-OAHLLOKOSA-N 447.461 2.972 0 1 IFAF Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](CC[S@](C)=O)C(=O)O)c(C)c3cc2c1C 15954526 VYOSUBZIMCLPMT-AUMHUTNHSA-N 447.509 2.735 0 1 IFAF biogenic COc1ccc([C@@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CO[N+](=O)[O-])c(OC)c1 43077405 CJUSRFWYSOUUIC-KRWDZBQOSA-N 445.428 2.607 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](COCc3ccccc3)C(N)=O)cs2)c1 82086021 SJANOWWAVMLDTR-GOSISDBHSA-N 441.509 2.628 0 1 IFAF CSCCCNC(=O)[C@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82218723 NKMMTMSVNXXYNP-PZJWPPBQSA-N 442.585 2.578 0 1 IFAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@@H]34)cc2)cc1 95866678 ZIPXEGCNPLTJSK-JBRSBNLGSA-N 427.504 2.868 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(C)=O)CC31CCN(C(=O)NC(C)C)CC1 95868564 BAXCSLNOMCNZFW-FQEVSTJZSA-N 442.560 2.534 0 1 IFAF O=C(CN1CCCC[C@H](N/C(=C/[N+](=O)[O-])Nc2ccc3occc3c2)C1=O)N1CCCC1 101033143 MYBJVNMNSQQFEA-OFBHVFLISA-N 441.488 2.513 0 1 IFAF O=C1N(Cc2ccc(Br)cc2)c2ccc(Cl)cc2[C@@]1(O)Cc1nn[nH]n1 653758716 UBPPRTRJMQZLRS-KRWDZBQOSA-N 434.681 2.593 0 1 IFAF COc1ccc(-c2ccc(C(=O)Nc3ccc4c(C(=O)N[C@@H](C)C(N)=O)n[nH]c4c3)o2)cc1 653784859 JXZXTRWILDGDQH-LBPRGKRZSA-N 447.451 2.687 0 1 IFAF O=C1[C@@H]2Cc3nc[nH]c3[C@](c3ccccc3)(c3cc(F)cc(F)c3)N2C(=O)[C@@H]2CCCN12 963211123 AJCZCHVLVQBUQM-SKPFHBQLSA-N 434.446 2.738 0 1 IFAF C[C@@]1(c2ccc(N3CCOC3=O)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857563709 BXXABMBXCJDSSG-NRFANRHFSA-N 429.379 2.571 0 1 IFAF COc1cc2c(N3CCN(C(=O)N(C)C)CC3)nc(N(C)C)nc2cc1OC1CCCC1 1857653725 WMLOHOUQCCPAGM-UHFFFAOYSA-N 442.564 2.829 0 1 IFAF COC(=O)c1nnn(Cc2cn(-c3ccccc3)nc2-c2ccc(OC)cc2)c1C(=O)OC 1857759286 ABMHOLBWHBAKCK-UHFFFAOYSA-N 447.451 2.761 0 1 IFAF CC1=C[C@H](CNC(=O)c2cccnc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356308526 YZPZQSPMXUTTEB-ZRBLBEILSA-N 442.604 2.505 0 1 IFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2ccc(C(F)(F)F)nc2C)C1 61897906 UANSMMSJYTZUAU-QGZVFWFLSA-N 435.468 2.507 0 3 IFAF COc1cc([C@@H]2Oc3c(c(OC)cc4ccc(=O)oc34)O[C@@H]2COC(C)=O)ccc1O 13400416 OPHOIUCADFRJAM-MJGOQNOKSA-N 428.393 2.960 0 1 IFAF biogenic O=C1O[C@@H](CNC(=S)C(F)F)CN1c1ccc([C@@H]2C=CS(=O)(=O)CC2)c(F)c1 38480346 IYGUGOJGCZKOCU-PWSUYJOCSA-N 434.461 2.749 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95821232 UULCDSMPFJBLQO-YVHKJVDXSA-N 446.592 2.509 0 1 IFAF CCS[C@@H]1O[C@@H]2OC[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O 95921678 VVPOWJUTYWYTMS-QHZMACHJSA-N 441.505 2.604 0 1 IFAF CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CC(=O)OC(C)(C)C)CN1C 103219690 WRICPUSVAURFKN-UHFFFAOYSA-N 425.917 2.549 0 1 IFAF CC[C@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccccc1C)C(=O)N1CCOCC1 136322655 GYZHYKJUXAMPQC-INIZCTEOSA-N 426.546 2.696 0 1 IFAF C[C@H](c1nc2nc(N3CCC[C@@H](C(=O)N4CCCC4)C3)ncc2[nH]1)n1cc(Cl)cn1 205311375 VKZMFONLOPNWIE-ZIAGYGMSSA-N 428.928 2.651 0 1 IFAF CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2nc(Cl)ccc21 220315959 FHRHWKHXHLONDF-UHFFFAOYSA-N 430.917 2.708 0 1 IFAF CN(C)C(=O)[C@@H]1CN(c2ccc3[nH]c(-c4ccnc(C5CC5)n4)nc3n2)CC(F)(F)C1 221410318 ARAPLLUMVYNCCN-ZDUSSCGKSA-N 427.459 2.842 0 1 IFAF COc1ccc(-c2nn(-c3nc4ccc(S(N)(=O)=O)cc4s3)cc2C(=O)O)cc1 299825169 WSQVAPWGXUXOEI-UHFFFAOYSA-N 430.467 2.503 0 1 IFAF O=C(c1ccc2nc(Cc3ccccc3C(F)(F)F)[nH]c2c1)N1CCN(CCO)CC1 587107973 OCQLLOSPNPHOMI-UHFFFAOYSA-N 432.446 2.923 0 1 IFAF C[C@@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)cc2N1 587124110 LQJBPCQNXZIILZ-OTYXRUKQSA-N 428.440 2.984 0 1 IFAF O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587206993 PZTMXBNZRJNOGX-HXUWFJFHSA-N 438.484 2.837 0 1 IFAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587231341 NMMHARYMLBJMKC-OLZOCXBDSA-N 433.452 2.893 0 1 IFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cc1[C@@H]1CC1(F)F 653750440 ZWRALDGKHYXTCT-ARNRCSHTSA-N 426.471 2.820 0 1 IFAF CN(C)C(=O)c1cccc(-c2cnc(N)c(-c3nc4cccc(N5CCNCC5)c4[nH]3)c2)c1 653845481 VDWADUHIPOMAQX-UHFFFAOYSA-N 441.539 2.986 0 1 IFAF O=C(N[C@H]1CCC[C@@H]1Nc1ncc(C(F)(F)F)cc1F)c1ncccc1-n1nccn1 1772616828 COCZHHPEXMNSQO-KBPBESRZSA-N 435.385 2.978 0 1 IFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)C[C@@H]1c1cccc(F)c1 1772629340 ZBCMWNKGLPFDFR-LJQANCHMSA-N 435.496 2.575 0 1 IFAF CNC(=N)N[C@@H]1C=CCC[C@@H]1CC[C@H](O)C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O 2356505086 QXFKHDQIMDPHDJ-IVAOSVALSA-N 447.576 2.875 0 1 IFAF CC(C)CN1C(=O)[C@@]2(CC(=O)N(C)[C@@H]2c2ccccc2)c2cc(-n3cc(CO)nn3)ccc21 203470382 BJYXFIUQKPGFAI-NOZRDPDXSA-N 445.523 2.603 0 3 IFAF COc1cc([C@@H]2c3c(cc4c(c3OC)OCO4)C[C@@H]3COC(=O)[C@@H]32)cc(OC)c1OC 13906446 SXYMZPDEDWTMMB-XVSDVWIESA-N 428.437 2.927 0 1 IFAF biogenic NCc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCC2)cc1 27858846 JRPYOHXZWUOKAD-QHCPKHFHSA-N 437.565 2.811 0 1 IFAF COc1cc(C(C)C)c(Oc2cnc(NCCO)nc2N)cc1I 40950525 QEDZJVBTAIIIKK-UHFFFAOYSA-N 444.273 2.992 0 1 IFAF CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)cn2cc(N3CCN(C)CC3)cc2c1=O 58650434 AZICAVITRTWLBZ-UHFFFAOYSA-N 441.963 2.698 0 1 IFAF Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cccc(F)c2c1=O 64454332 UFZPJSNEEQOZFZ-UHFFFAOYSA-N 446.530 2.943 0 1 IFAF C[C@@H]1COCCN1S(=O)(=O)c1ccccc1-c1ccc(CN2CCN(C)CC2)cc1 72116220 UDXBLQAOWRNKDQ-LJQANCHMSA-N 429.586 2.510 0 1 IFAF CCCCOCCCNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1 82192058 VUBBKBZGGXRDDL-IFMALSPDSA-N 440.544 2.600 0 1 IFAF Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 95709752 VYOSUMRPPPYIFL-FGSXEWAUSA-N 432.586 2.992 0 1 IFAF O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95795029 ZLPGUURDRHYGHW-WMTXJRDZSA-N 431.467 2.699 0 1 IFAF O=C(NC1CCCCC1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2CC1CCOCC1 95869213 XROZPZYIFCOYGA-PKTZIBPZSA-N 427.589 2.970 0 1 IFAF Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)sc1C(=O)Nc1c(F)cccc1F 95920669 FQEUBNKUJIJESK-UHFFFAOYSA-N 425.442 2.647 0 1 IFAF in-vitro CC[C@@H](Nc1c(Nc2cccc(C(=O)N3CCOCC3)c2O)c(=O)c1=O)c1ccccc1 101278163 CLZDJOBDRABASI-QGZVFWFLSA-N 435.480 2.767 0 1 IFAF C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC(F)(F)F)CCN1 103167963 IWFHJDFXSNMGDC-VIFPVBQESA-N 429.370 2.870 0 1 IFAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)CC1 104199957 CDLNDEMOYNPOHL-TZIWHRDSSA-N 430.936 2.779 0 1 IFAF CC[C@H](C)[C@@H](C)NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O 146669216 QESTYHACMRZORU-OGWHTMIXSA-N 426.602 2.758 0 1 IFAF NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(Br)cn3)cnc2Cl)COC1 165932906 IZGSDQIFBJRHBB-INIZCTEOSA-N 442.676 2.697 0 1 IFAF Cc1cc(C(=O)N2CCOC[C@H]2Cc2cccc(-n3nccn3)c2)c(-n2nccn2)cc1C 205636980 WWEKFLWFASRPJA-OAQYLSRUSA-N 443.511 2.549 0 1 IFAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)C2CCN(C(=O)C3CCOCC3)CC2)n1 222596880 YTFYXNDTWVFFED-QFBILLFUSA-N 445.564 2.923 0 1 IFAF COc1ccccc1N1CCN(C[C@H](O)CCNC(=O)c2cnc3ccccc3c2)CC1 473247539 FKBRVKLQNBDXPE-OAQYLSRUSA-N 434.540 2.546 0 1 IFAF COC(=O)C[C@@]1(c2ccc(OC)c(OC)c2OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444115 RUVKLGZMQAAEPW-CMJOXMDJSA-N 428.437 2.927 0 1 IFAF N=C1NC(=N)N(OCCCOc2cccc(Br)c2)C2(CCSCC2)N1 1772616048 OHJYDSRXLRWQMJ-UHFFFAOYSA-N 428.356 2.737 0 1 IFAF Cc1oc2c([C@H]3CCN(C)C[C@H]3O)c(O)cc(O)c2c(=O)c1[C@H](O)c1ccc(F)cc1 1772616760 JYWYBFQSFMWIOI-AVBTWRTFSA-N 429.444 2.513 0 1 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)Cc1cc(F)ccc1F 61904614 PZWPUPDEXIDSNU-IBGZPJMESA-N 442.871 2.657 0 3 IFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2cccnc2Oc2ccccc2)C1 61926663 IDGIDTXEENLUEM-QFIPXVFZSA-N 445.541 2.972 0 3 IFAF COC(=O)C[C@@H](NC(=O)OCc1ccccc1)[C@H](C(C)=O)C(=O)OCc1ccccc1 5835495 PSPFLYBTFUPGPA-CTNGQTDRSA-N 427.453 2.793 0 1 IFAF CN1C(=O)[C@@H](NC(=O)CCc2ccccc2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21 13486996 OOVVSKBUOJQGAE-VWLOTQADSA-N 440.503 2.674 0 1 IFAF COc1ccc(C[C@@]2(OC(C)=O)C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc1OC 15265692 AJJJAWBHPZAOKJ-SBUREZEXSA-N 428.437 2.693 0 1 IFAF biogenic O=C(NC1CCCC1)[C@@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O 16031328 YAVWLTGQSCTQLK-RZUBCFFCSA-N 448.567 2.647 0 1 IFAF biogenic CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(C2CCCCC2)cc1)C(=O)O 26654461 OSTXOFBATBEQSL-OALUTQOASA-N 440.477 2.596 0 1 IFAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2COC(C)=O 29126831 QWAQGAAYBRJCHK-XMMPIXPASA-N 434.448 2.533 0 1 IFAF O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn1 45283655 OCXBYYNZEUUCEO-UHFFFAOYSA-N 447.461 2.988 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)OC[C@@H]3CCCN3C)cs2)c1 82083853 HAHHNPHOUSRYDP-ZFWWWQNUSA-N 433.530 2.583 0 1 IFAF COc1cc2nc(N3CC[C@H](NC(C)=O)C3)nc(NCCCOC(C)C)c2cc1OC 82129662 CHWUZJTWPOLGJJ-INIZCTEOSA-N 431.537 2.589 0 1 IFAF N[C@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O 85588970 OXCSBZDIZXLXRX-CBAWHTJISA-N 441.546 2.596 0 1 IFAF endogenous,in-man Cc1cc2c(cc1Cl)NC(=O)[C@@]2(NC(=O)CN1CCN(C)CC1)c1cccc(Cl)c1 95553700 TWJDWMZRRQWJFK-JOCHJYFZSA-N 447.366 2.861 0 1 IFAF O=C(NC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CCc1ccccc1 95878951 UQUYZQZODNZEIK-KZKYLIHBSA-N 435.568 2.504 0 1 IFAF Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1 95906463 BUIUPYUCSUAFEB-KURKYZTESA-N 449.483 2.672 0 1 IFAF NC(=O)c1cccc2c(N[C@@H](CCO)c3cccc(NC(=O)[C@@H]4CC4(F)F)c3)ncnc12 114346423 BSTPYENVOCNZKV-IRXDYDNUSA-N 441.438 2.858 0 1 IFAF C[C@H](CO)NCc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)nc1 141660100 NZXLWCIOUKIFGJ-OAHLLOKOSA-N 437.548 2.857 0 1 IFAF C[C@H]1CN(CC2CC2)CCN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 149027563 OHAMCMIHUHIVHW-HNNXBMFYSA-N 437.548 2.644 0 1 IFAF Cn1ncc(NC(=O)c2csc(-c3cnn(C4CC4)c3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 205658664 OLNOGZXMFOWMPN-CPUCHLNUSA-N 445.524 2.844 0 1 IFAF N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CC1 261082533 BXWYQMPOVCJLIS-NOLJZWGESA-N 431.480 2.734 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCCOCC4)ncc3F)C2)cc1 261128104 KPQKBNIUZRPRDO-OXJNMPFZSA-N 443.523 2.697 0 1 IFAF CC(=O)Nc1ccc(Cl)c(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 587049932 JPWQENHFZNOYLM-UHFFFAOYSA-N 441.919 2.592 0 1 IFAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cnncc4[nH]2)cn3C2CC2)CC1 587173114 WBBSKTIKSIHMPI-UHFFFAOYSA-N 433.491 2.951 0 1 IFAF CCOC(=O)c1ccc2nc(CCC(=O)Nc3cccc(C(=O)NCCOC)c3)[nH]c2c1 587231087 LQKCUMVELKVQLE-UHFFFAOYSA-N 438.484 2.687 0 1 IFAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCN[C@@H](CO)C1 1772647036 PLCWFJNNLUWLTR-OAHLLOKOSA-N 432.402 2.847 0 1 IFAF CC(C)N=c1[nH]cc(C(=O)N2CC(F)C2)nc1N1CCC(Oc2ccc(F)cc2F)CC1 1857600952 RYAJJIYVDSVRMA-UHFFFAOYSA-N 449.477 2.839 0 1 IFAF CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccco3)[C@H](O)CC[C@@H]2[C@@]1(C)CO 2356317730 OLGXDPIBBDCXBO-FKXIVILXSA-N 436.549 2.586 0 1 IFAF COc1ccc(Cc2cn(Cc3ccc(OC)cc3)c(NC3=NC(=O)N(C)C3=O)n2)cc1 13555906 USFHMQUNULPGAQ-UHFFFAOYSA-N 433.468 2.942 0 3 IFAF biogenic CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1 4238985 XQKDSHZMYUGMMV-UHFFFAOYSA-N 436.516 2.854 0 1 IFAF CN1CCN(C(=O)Oc2ccc(C[C@H](NC(=O)c3ccccc3Cl)C(=O)O)cc2)CC1 13818770 KKZBAYODMNBMQJ-IBGZPJMESA-N 445.903 2.512 0 1 IFAF CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cnn(-c4ccc(C(F)(F)F)nc4)c3)nc21 29056571 OQUMIZKQRHEKML-UHFFFAOYSA-N 445.405 2.583 0 1 IFAF Cc1csc2c1c(CC(=O)O)c(C)n2S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 66078134 YINGPSXDGAFHHI-UHFFFAOYSA-N 427.525 2.587 0 1 IFAF O=C(Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@H](c1ccccc1)CN2)c1ccncc1 82209986 XYHLWXHVSADXDI-FQEVSTJZSA-N 439.475 2.721 0 1 IFAF COc1cc(O)c(S(=O)(=O)N2c3ccccc3CC[C@H]2C)cc1NC(=O)CCC(=O)O 87613127 WYNFWEHUNYACRN-CYBMUJFWSA-N 448.497 2.734 0 1 IFAF COc1ccc(NC(=O)N[C@H]2CC[C@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1 95907353 XJJMOYLBPQNSEP-JRGCBEDISA-N 445.491 2.684 0 1 IFAF C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(CO)ccc1-n1nccn1 96175592 SGRJQSJLOQZHRN-NVXWUHKLSA-N 425.464 2.613 0 1 IFAF CC1(OC(=O)N2CCC(n3ncc(COc4ccc(C(N)=O)cc4F)c3C#N)CC2)CC1 115129292 ZENUALSPCNSGOP-UHFFFAOYSA-N 441.463 2.898 0 1 IFAF O=C(Nc1cccnc1Cl)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCNC2)c1O 115474763 RZKGHMMYGWXTOP-VIFPVBQESA-N 431.301 2.874 0 1 IFAF CCc1ccccc1NC(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 118760777 IATYEHMDPAHFJW-UHFFFAOYSA-N 446.515 2.509 0 1 IFAF CC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O 218140640 ICGQRAFLTAMCFH-ZDUSSCGKSA-N 428.514 2.502 0 1 IFAF Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[C@@H](C(F)(F)F)OC(N)=N2)n1 220533899 RJBTVAGNSNUOCY-SGTLLEGYSA-N 436.369 2.929 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc([C@H](N)N=O)cc2[nH]1 586945673 KGHOEGFCQXJPSP-IFXJQAMLSA-N 429.502 2.719 0 1 IFAF O=C(c1ccc2nc([C@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1)N1CCN(CCO)CC1 587080664 OFADHDWLUVYNPC-HXUWFJFHSA-N 426.904 2.643 0 1 IFAF CN(C)S(=O)(=O)c1ccc2nc(C[C@H](N)c3ccc(Br)cc3F)[nH]c2c1 587144938 SAKYEKQKVVTMBY-AWEZNQCLSA-N 441.326 2.957 0 1 IFAF Nc1cccc2c1OC(c1nn[nH]n1)=C[C@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598933 YZFXFYWXJXYUOT-JPYJTQIMSA-N 441.403 2.778 0 1 IFAF COc1ccc2ccc(OCC(=O)NS(=O)(=O)c3ccc(OC)c(OC)c3)cc2c1 1857540036 VCBUPTDMZIHFTG-UHFFFAOYSA-N 431.466 2.750 0 1 IFAF CCOc1ccc(-c2nc(C(=N)NO)c3nc(O)n(-c4cccc(C(=O)OC)c4)c3n2)cc1 1857555384 MXEATYYLIQJYKE-UHFFFAOYSA-N 448.439 2.678 0 1 IFAF COc1cc([C@@H]2c3cc4c(cc3CCN2CCN(C)C)OCCO4)cc(OC)c1OC 1857751954 AMYFIWXANIAXPP-HSZRJFAPSA-N 428.529 2.993 0 1 IFAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3F)n2)[C@@H](NC2Cc3ccccc3C2)C[C@H]1O 2356288826 LMDXYFNSTULQAJ-OPBMBUAESA-N 433.527 2.940 0 1 IFAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NC(=O)c1ccccn1 2356321540 YOIZDNXZSZFKJU-QBPKDAKJSA-N 437.374 2.614 0 1 IFAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@@H]2[C@H]1O 2356577989 ZKOUFEFTQCQHOR-RXIXLSJOSA-N 430.593 2.903 0 1 IFAF CN[C@H](C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)Nc1cccc2ccccc12)C(C)C)C(C)C 61925530 ZLKBWOYLJUESSU-HBGVWJBISA-N 426.561 2.668 0 3 IFAF O=C(Nc1ccncc1)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccc2nsnc12 9692377 WXKSOIQHCLSDDT-KRWDZBQOSA-N 439.522 2.615 0 1 IFAF COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(C(C)=O)c[nH]3)cc2)cc1OC 26019102 PUGVVCVHIQBVOQ-IBGZPJMESA-N 439.512 2.869 0 1 IFAF COC(=O)c1ccc(NC(=O)CN2C(=O)[C@H]3[C@@H]4C[C@H](c5ccccc5)[C@@H](C4)[C@@H]3C2=O)cc1 35354233 WCRQSCXWTPREOC-GNDPMSABSA-N 432.476 2.837 0 1 IFAF Cc1cccc(CN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 40556655 JGCRLLPNGHFAAH-QHCPKHFHSA-N 427.499 2.570 0 1 IFAF CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3cccnc3)nc2C(F)(F)F)cc1 49066966 BLSCIUFNHZMMRP-UHFFFAOYSA-N 447.417 2.845 0 1 IFAF CCCNC(=O)N1CCC2(CC1)CN(C(=O)CC)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95865742 ZTAYMVMTWSTOBH-IBGZPJMESA-N 442.560 2.915 0 1 IFAF COC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CCCC1 95881523 PYNGVIMXOMYUPN-XSEFMFLKSA-N 440.515 2.981 0 1 IFAF COc1ccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3C(=O)Cc2ccccn2)cc1 95894509 DGLFMVGGHBCJKX-OYRHQHFDSA-N 443.503 2.649 0 1 IFAF Cc1cc(C)n2nc(S(=O)(=O)Nc3c(Br)ccc4cccnc34)nc2n1 103286442 JECNQUQBFUJVRQ-UHFFFAOYSA-N 433.291 2.853 0 1 IFAF COc1cc(OC)nc(Oc2cccc3c(C)nn(CC(=O)OC(C)(C)C)c(=O)c23)n1 103296219 ZRIIOLMNGCTTJS-UHFFFAOYSA-N 428.445 2.646 0 1 IFAF COc1ccc(C2CN([C@@H](C)c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1F 205424589 LTAJEFJIXFLORZ-ZDUSSCGKSA-N 427.480 2.620 0 1 IFAF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@@H]2c2ccc3c(c2)OCCO3)cc1 299836698 HKVZBYBONFUCGP-CQSZACIVSA-N 427.404 2.975 0 1 IFAF CC(=C[C@H](O)[C@@H]1OC(=O)C=C1C)CC[C@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@H]2[C@@H](O)C[C@@]1(C)O 2356586092 LHZPUIQNSMLVPM-NCGNGIRJSA-N 436.589 2.882 0 1 IFAF CS[C@]12Cc3ccccc3N1C(=O)[C@]1(SC)CC3=CC=C[C@H](OC(C)=O)[C@@H]3N1C2=O 2356699015 ZHUVKAWBEQDOLB-GKJHBJHPSA-N 442.562 2.737 0 1 IFAF C[C@@H]1CCCCN1CCNC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1 6577214 LTXDLEZXAPESAY-GOSISDBHSA-N 444.601 2.626 0 3 IFAF CC[C@H](C)NC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13833751 IJIQMZWXUXFIHX-UHOSZYNNSA-N 433.549 2.706 0 1 IFAF COc1cc([C@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(OC)c1O 29346998 KBWONIAAZHWKLL-SPEDKVCISA-N 447.491 2.738 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cccs4)nc4[nH]cnc34)CC2)cc1 36381489 ZRVWUUJDOGOYGQ-UHFFFAOYSA-N 440.554 2.901 0 1 IFAF Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)[C@@H](C)O)c1=O 45285205 VZQUYZBJYXLPLQ-CQSZACIVSA-N 448.445 2.833 0 1 IFAF O=C1CCc2ccc(OC3CCN(C[C@@H]4COc5c(ccc6c5CC(=O)N6)O4)CC3)cc2N1 49052025 AYQVGSWWMXHYHH-GOSISDBHSA-N 449.507 2.749 0 1 IFAF Cn1c(O)c(C(=O)C[C@H](NCCN2CCOCC2)c2cccs2)c(=O)c2ccccc21 68591703 NXZRQXPMVPZBCB-KRWDZBQOSA-N 441.553 2.542 0 1 IFAF biogenic Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccc(F)cc4)ccc2N[C@H]3CO)c1 95878291 AZBUNAXNCUDRBG-XJABCFGWSA-N 442.516 2.765 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@H]1CO2 95892374 KICHFZXSYRHWSE-CUWPLCDZSA-N 443.544 2.722 0 1 IFAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1)NCc1cccc(F)c1 95904667 DHOWJJIGAGTGEO-HSALFYBXSA-N 433.455 2.701 0 1 IFAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC[C@H](O)CO)no2)cc1C#N 202709489 BSLMIIQJFVWIDM-UWJYYQICSA-N 434.496 2.993 0 1 IFAF Cc1nc([C@@H](C)O)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(C3CC3)n2)n1 207185269 PUPQIAGHGHGYRI-CYBMUJFWSA-N 430.516 2.787 0 1 IFAF CN1CCN(c2ccc(Nc3nccc(-c4cnc(N5CCCC5)c(C#N)c4)n3)cn2)CC1 217362168 HGMQENWFUFHYOD-UHFFFAOYSA-N 441.543 2.901 0 1 IFAF C[C@@H]1C[C@H](O)C2=C(COC(=O)/C=C/c3ccc(F)cc3)C(=O)O/C2=C/[C@@]2(C)CC[C@]1(O)O2 222922974 PSBOGJPPHWRRIG-QUNCWPOTSA-N 444.455 2.778 0 1 IFAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@H]3CO)cc2F)cn1 224780633 XGYYKWXKPHOHJF-INIZCTEOSA-N 428.489 2.677 0 1 IFAF COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC/C(=C/C(=O)OCCN(C)C)[C@H](C)[C@H]3C(=O)C[C@H]21 238778863 COOVABWZUIWIFI-GDUZLJSQSA-N 449.588 2.609 0 1 IFAF CCOC(=O)C1=C(C)N[C@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@H]1c1ccc(O)cc1 299810888 SZDRIMLSGMYDSU-UPVQGACJSA-N 440.496 2.997 0 1 IFAF CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(F)cc2[nH]1 586938941 YCJKGYXNOAMOJV-HNNXBMFYSA-N 445.925 2.810 0 1 IFAF Cc1ccnc2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc12 586943824 GPKBPWIOGMNMGC-UHFFFAOYSA-N 447.948 2.878 0 1 IFAF CN(C)S(=O)(=O)c1ccc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1 587150818 UMZWCZLBNINHCE-CYBMUJFWSA-N 434.468 2.608 0 1 IFAF CS(=O)(=O)NC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587606569 IBNZZNYIIXREQC-SIKLNZKXSA-N 425.462 2.799 0 1 IFAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccc(F)cc2F)C1 1772634895 CQDODDRRBVUWJQ-LBPRGKRZSA-N 431.443 2.986 0 1 IFAF COCC(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]21CCC(=O)NCc1cccnc1 2356843497 NMJYXIZPSHPMDK-WJHCDBIXSA-N 431.577 2.577 0 1 IFAF COc1cc([C@H](c2ccc3c(c2)OCO3)N2C(=O)CC[C@H]2C(=O)O)cc(OC)c1OC 1645041 WCESIUPIBSZELE-XOBRGWDASA-N 429.425 2.606 0 1 IFAF COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 28102953 DKIMDRWUHPPJGD-SFTDATJTSA-N 436.508 2.541 0 1 IFAF COC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCNC3)nc(N(C)CC(C)(C)C)n2)c1 28635716 IFBQUYPBXIIYPE-INIZCTEOSA-N 427.553 2.966 0 1 IFAF COc1ccccc1CN1C(=O)COC[C@@H]1[C@@H](O)c1ccc(NC(=O)c2cccnc2)cc1 71289663 QHOFNDCBRYAFMM-QPPBQGQZSA-N 447.491 2.804 0 1 IFAF biogenic CN(C)CCOCCOC(=O)CN(C)C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085838 QGHSQLXDUXNXDR-UHFFFAOYSA-N 425.485 2.688 0 1 IFAF CCCC(=O)N1CC2(CN(C(=O)C3CCC3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95666712 HXTVCONGNHSBPC-HXUWFJFHSA-N 439.556 2.743 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO 95676165 WADXMENNSPGANR-BUBGKSFDSA-N 439.512 2.769 0 1 IFAF O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95871631 CUEGKABNDJEYDB-PLXFJCCSSA-N 445.494 2.628 0 1 IFAF C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5)cc4[C@@H]32)=N1 100135199 OLMQAPDSBWDGEP-CSOSIKBCSA-N 438.553 2.686 0 1 IFAF Cn1cc(-c2cc(C(=O)N3CC(CO)C3)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 144823065 YUXRTDXYIALKLO-QFIPXVFZSA-N 443.425 2.930 0 1 IFAF O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccs2)[C@@H]1C(=O)c1cc2ccccc2o1 169690220 RNCLWXWOYQAXGF-UXHICEINSA-N 438.505 2.778 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@H]1CC[C@@H](N)COC1 205658312 IJXIPDKSUBPBHB-WDEREUQCSA-N 448.499 2.878 0 1 IFAF Cc1ccc2nc(NC(=O)N3CCN(c4ncc([C@H](O)[C@H](C)O)cc4F)CC3)sc2c1 206128320 WLFKITVCNICDEW-SCLBCKFNSA-N 445.520 2.907 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@H](Nc1cnc(C(F)(F)F)cn1)C2 226087702 OFWIILUUJMRMOZ-BJJXKVORSA-N 429.406 2.934 0 1 IFAF COc1nc(-c2ccc(N3CCN(C)CC3)cc2)nc2c1CCN2CCCN1CCCC1 299821900 CHVMATDFWWCQOH-UHFFFAOYSA-N 436.604 2.752 0 1 IFAF COC(=O)[C@]1(Cc2ccc3c(c2)OCO3)CC(=O)O[C@@H]1c1cc(OC)c(OC)c(OC)c1 299836918 NYHBKMTVZRQGAI-FYYLOGMGSA-N 444.436 2.831 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Br)cc3[nH]2)[C@H](C)O)cc1 586935673 FVSHMDZSEPAICF-MGPLVRAMSA-N 440.319 2.734 0 1 IFAF CC(=O)N[C@@H](Cc1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccc(Br)cc1 586985796 RYEFFLUPICTZHK-INIZCTEOSA-N 426.278 2.721 0 1 IFAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)C(=O)N(C)C(=O)c2cc(OC)cc(OC)c21 587474007 BNNBZEJLFMHHIO-HSZRJFAPSA-N 425.437 2.835 0 1 IFAF Cc1sc([C@@H]2CCCN2C(=O)CNCC(=O)O)cc1C(=O)Nc1ncc(Cl)s1 1857536491 TUJDIYOTSPHRPX-NSHDSACASA-N 442.950 2.756 0 1 IFAF OC[C@@H]1[C@H](O)C[C@H](NCc2cccc(F)c2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 2356387093 HKGOKDZERDQGSS-NAVOZUGXSA-N 437.515 2.885 0 1 IFAF O=c1[nH]c(=O)n(-c2cc(Br)c(O)c(Br)c2)cc1Br 1018000 NESLCWYSRITRCH-UHFFFAOYSA-N 440.873 2.519 0 3 IFAF O=C(CC1CCCC1)N[C@@H](Cc1cccnc1)C(=O)N1CCC[C@H]1C(=O)NC1CCCC1 198920032 IXKVMCMULXTZBY-VXKWHMMOSA-N 440.588 2.739 0 3 IFAF O=C1CC[C@@](CCC(=O)N2CCC[C@H]2c2n[nH]c(=O)[nH]2)(Cc2ccc3ccccc3c2)N1 12052427 RNLWVDCMNPQGQK-YADARESESA-N 433.512 2.586 0 1 IFAF C[C@@]1(O)CC(=O)O[C@@H](CS(=O)(=O)c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)C1 27442225 GTSQNBRCOPGGHW-VGSWGCGISA-N 426.494 2.974 0 1 IFAF N=C1N(C2CCCCC2)CCN1S(=O)(=O)c1ccc(CCNC(=O)c2ccco2)cc1 28095305 YCOGIGFQWRBFDY-UHFFFAOYSA-N 444.557 2.826 0 1 IFAF N=C(N)NCCC[C@@H](/C=C/S(=O)(=O)c1ccccc1)NC(=O)OCc1ccccc1 49045367 BIGBADKFHAJMCP-DUVHGLKDSA-N 430.530 2.532 0 1 IFAF CC(=O)OC[C@H]1O[C@H](n2c(Cl)c(C(C)=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 49792553 PLUSJTHOGCKCFJ-MMTVNHQJSA-N 436.675 2.986 0 1 IFAF O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C5CC5)cc34)cc2)CC1 95556865 RAJZSJJGBPCVAC-UHFFFAOYSA-N 445.566 2.963 0 1 IFAF C[C@@H]1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4CCC(Cn5ccnc5)CC4)nc3cc1C2 169703621 MRLCCWVCTWOEIB-WGDIFIGCSA-N 443.551 2.721 0 1 IFAF C[C@H]1CN(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)C[C@H](C(F)(F)F)O1 221609776 KTYWQIWONODXST-HXPMCKFVSA-N 433.434 2.886 0 1 IFAF C[C@@H]1C[C@H](O)C2=C(COC(=O)CCc3ccccc3)C(=O)O/C2=C/[C@@]2(C)CC[C@]1(O)O2 222923470 IJCSBVKICXGVLH-YXSYJHIXSA-N 428.481 2.558 0 1 IFAF CN(C)C(=O)c1ccc2c(c1)[C@]1(CCC(C)(C)O[C@H]1[C@]1(O)C(=O)Nc3ccccc31)NCC2 962935084 XVORSSWENXFBBR-RZFJZAQRSA-N 449.551 2.527 0 1 IFAF COC(=O)[C@@]1(COC(C)=O)CCCC2=C1[C@@H](O)C[C@@H](C)[C@]21C[C@@H](c2ccoc2)OC1=O 1911575403 AYKDJZPZTUVBPK-UQCZPEFRSA-N 432.469 2.858 0 1 IFAF Cc1ccc(S(=O)(=O)N2C=CNC(=O)[C@H]2CC(=O)N[C@@H]2CCCc3ccccc32)cc1 35819814 CUIOWCCRZGUSSJ-NHCUHLMSSA-N 439.537 2.539 0 1 IFAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1ccccc1N 82081964 DVXCSMRLILQTHE-HXUWFJFHSA-N 436.468 2.723 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2ccco2)C1 82199400 TURBZXFUZBURJL-KSZLIROESA-N 449.548 2.805 0 1 IFAF Cc1cccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1 95866158 XCEHIQOMRGOZSM-LSQMVHIFSA-N 427.504 2.868 0 1 IFAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95885224 YJLZEKXXFSNZLA-OHQAAIJDSA-N 431.360 2.629 0 1 IFAF COc1ccc(NC(=O)NC[C@H]2CN(c3ccc(N4CCOCC4)c(F)c3)C(=O)O2)cc1 96937678 PKBMCYWZNBAZAO-SFHVURJKSA-N 444.463 2.818 0 1 IFAF Cc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2C2=C[C@H]3NC=CN[C@@H]3C=C2)n1 100096400 OQGQQFZJUWLMHH-TZIWHRDSSA-N 439.523 2.846 0 1 IFAF CN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2nc[nH]c3ncnc2-3)c1F 584905181 DFMZBEXLPWVTSV-UHFFFAOYSA-N 446.443 2.607 0 1 IFAF in-vitro CC1=C(c2ccc3nc(CCS(=O)(=O)c4ccc5c(c4)CCC5)[nH]c3c2)NNC(=O)C1 586921902 HKQBZFNCQFSWSF-UHFFFAOYSA-N 436.537 2.824 0 1 IFAF O=S(=O)(NCc1nc2cc(Br)c(F)cc2[nH]1)c1ccc2c(c1)OCCO2 586942238 UIHYCDMGVGTXGW-UHFFFAOYSA-N 442.266 2.714 0 1 IFAF CCN(CC)S(=O)(=O)c1ccc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c2c1 586952488 GURXMVJNFGCNFZ-UHFFFAOYSA-N 442.607 2.592 0 1 IFAF Cn1cc(S(=O)(=O)NC2CCN(CCOc3ccccc3-c3ccccc3)CC2)cn1 653798399 LBYKLIVUIXCXNS-UHFFFAOYSA-N 440.569 2.909 0 1 IFAF CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 2487268 AIJFIWYISQIIPG-LPHOPBHVSA-N 434.581 2.647 0 1 IFAF COC(=O)CCS(=O)(=O)c1nc(-c2ccc(OC)c(OC)c2)cc(C(F)(F)F)n1 3655120 LICSXZQTZLLTDF-UHFFFAOYSA-N 434.392 2.516 0 1 IFAF Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)c1 13493142 LBLGAOMZMYPAKE-UHFFFAOYSA-N 427.455 2.775 0 1 IFAF O=C(NC[C@@H]1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1 13739774 JJTHSCWJHQONTF-AWEZNQCLSA-N 429.274 2.761 0 1 IFAF N=C(N)c1ccc2oc(C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(=O)O)c3ccccc3)cc2c1 13776150 XYCWCOIUUFRLCR-ROUUACIJSA-N 448.479 2.654 0 1 IFAF N=C(N)c1cccc(C(=O)N[C@@H](C(=O)N2CCN(c3ccccc3)CC2)c2ccccc2)c1 27849064 FKYSRGARKISERA-HSZRJFAPSA-N 441.535 2.791 0 1 IFAF CCNC(=O)Nc1cc2c(cc1Cl)nc(O)n1nc(C(=O)OCC)c(C(=O)OCC)c21 29059880 IEMRKGGSKQMEDM-UHFFFAOYSA-N 449.851 2.736 0 1 IFAF COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)CC(C)C)C3 82196203 OTUYTYRLLZFYFF-UHFFFAOYSA-N 428.455 2.797 0 1 IFAF O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(c2ccccn2)CC1 84689761 ZPDQGDNBLYIOEK-UHFFFAOYSA-N 447.514 2.736 0 1 IFAF Cc1cc(CN2CCN(c3c(Cl)cnc4nc(-c5cn(C)nc5C)[nH]c34)CC2)no1 95561010 GOTODHLHVSBWDG-UHFFFAOYSA-N 426.912 2.939 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3nccc(-c4cccs4)n3)C[C@H]2C1 116822184 OURQUHFKKTXQAQ-IAGOWNOFSA-N 443.536 2.994 0 1 IFAF Cc1cc(C(C)C)nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1 116823782 MLPNIVFDHFCMQJ-CALCHBBNSA-N 435.507 2.837 0 1 IFAF CCCNC(=O)c1ccc(NC(=O)N2Cc3ccc(C(=O)N4CCOCC4)cc3C2)cc1 168090230 MCAKLTNNLKTSDG-UHFFFAOYSA-N 436.512 2.847 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1CC[C@@H](CN)O1 205642464 UOSZAFGQFIRDHS-ZANVPECISA-N 434.472 2.835 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)nc(Cl)c3[nH]2)[C@@H](C)O)cc1 586937703 MUNNSTVVKVDXSV-AMIZOPFISA-N 431.301 2.674 0 1 IFAF CCn1ccc([C@@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587579625 FBYARZPSGWBDFW-AUSIDOKSSA-N 436.420 2.598 0 1 IFAF O=C(CCN[C@H]1CC[C@H](O)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857603517 YVVHYQWLEBOIOD-STQMWFEESA-N 443.598 2.897 0 1 IFAF Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2cccc(OCc3ccccc3)c2oc1=O 1911571121 PIMIKAPLTUCBGT-UHFFFAOYSA-N 446.459 2.978 0 1 IFAF COc1cc(C[C@@H]2[C@H]3O[C@@H](c4ccccc4)[C@@H](CN2C(C)=O)N3C(C)=O)cc2c1OCO2 2356555207 LWBQQWFBVWVQDG-WDOIYZOTSA-N 438.480 2.512 0 1 IFAF CCCCC[C@H](O)C[C@H](O)CC(=O)OC(C)(C)OC(=O)CC[C@@H](O)C[C@H](O)CCCC 2356796508 NIMBUXQBWUARPR-WCIQWLHISA-N 448.597 2.974 0 1 IFAF CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NS(C)(=O)=O)C[C@H]2C(=O)N3)cc1 8300227 VTGVYKDPKPGBQF-KXBFYZLASA-N 445.566 2.550 0 1 IFAF biogenic O=C(CCN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O)OCC(=O)c1ccc(Br)cc1 8449999 NUTXLJRMNAMPLA-GGNLRSJOSA-N 434.286 2.596 0 1 IFAF COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)O[C@H](C)CC2=O)C(=O)O)cc1 13442325 KSRNGDACGBIPKZ-DJJPGOOVSA-N 441.480 2.619 0 1 IFAF COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)NCCc1ccc(OC)c(OC)c1 16040753 ZTMAKMBMCSMKIG-LJQANCHMSA-N 425.485 2.811 0 1 IFAF biogenic COc1cccc(NC(=O)N[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)c1 36367633 YKZOPBKTOIKJKU-ONCXSQPRSA-N 437.456 2.514 0 1 IFAF biogenic COC(=O)C1(CNC(=O)c2cc(OC)cc(OC)c2)CCN(CCc2ccccc2)CC1 72123081 JRIMPBOSAUFPEB-UHFFFAOYSA-N 440.540 2.932 0 1 IFAF COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 95715754 YQTCIELABCKZDG-JKSBSHDWSA-N 448.585 2.692 0 1 IFAF CN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCCCC1 95878914 DLYLXSSGAFZZRX-YXPKMTABSA-N 439.531 2.697 0 1 IFAF COC(=O)[C@H]1[C@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1 95880436 LRTRCCISTJGWPS-IQFVJIFQSA-N 448.494 2.991 0 1 IFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1ccccc1OCc1no[n+]([O-])c1C 100049407 IOHMUFHBGKHXLH-WENBPLFZSA-N 429.429 2.617 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C=C[C@H]42)CC1 169303307 SPQLZFKUEFXYHP-XWOBKLQRSA-N 447.579 2.817 0 1 IFAF O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCO[C@H]1C[C@@H](NC1CCOCC1)C2 169705990 CAGPJJHQNXWRMO-SLYNCCJLSA-N 439.478 2.691 0 1 IFAF O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@@H](CO)c1cc(F)cc(F)c1 223514888 YEGUKZXZMMRPDN-FQEVSTJZSA-N 428.439 2.756 0 1 IFAF CC(=O)OC[C@@]12CC[C@H]3[C@@](C)(COC(C)=O)[C@H](O)C(=O)C[C@]3(C)[C@H]1CCc1cocc12 238777236 IZJSRMLGVPYAQK-JHXGOWNISA-N 432.513 2.962 0 1 IFAF Cc1ccc(Oc2ncccc2[C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963225958 WLHNPGLYFAGWNL-ZJOUEHCJSA-N 429.480 2.753 0 1 IFAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)c3ccco3)C=C2C)CC1 2356311388 LXZGXHPCYMWMKB-PCCBWWKXSA-N 429.561 2.945 0 1 IFAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)cc1 2356816305 CZVATLHQTVGMBN-HNBVOPMISA-N 437.456 2.514 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)Cc1ccccn1)CC31CCN(C)CC1 206063542 HHZIVAOUVNHDPW-JOCHJYFZSA-N 448.567 2.664 0 3 IFAF CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C2)cc1 26818893 JWVSNNPXFZNTNU-APWZRJJASA-N 433.549 2.762 0 1 IFAF Cc1ccn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)n1 29040953 SNOTWCLMAWVNNM-UHFFFAOYSA-N 433.516 2.680 0 1 IFAF C#CCNC(=O)C[C@@H]1c2nc(NCCCC)sc2C[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@@]12C 36361874 KTGMPEGFTUWJMH-LODGLMTHSA-N 433.618 2.910 0 1 IFAF biogenic O=C(Cc1cccs1)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@H]12 36369192 CPNQYRSBUUCKMC-WTLGNFPFSA-N 428.539 2.572 0 1 IFAF biogenic C[C@H](NC(=O)c1ccc2c(c1)nc(Nc1cccc(C(F)(F)F)c1)n2CCCO)C(N)=O 82191165 DZWAMRRJJPGSHJ-LBPRGKRZSA-N 449.433 2.785 0 1 IFAF COc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5ccccn5)CC(=O)N4[C@H]3CO)cc2)cc1 95871420 PXAZJLNLUTYWKB-GIFXNVAJSA-N 443.503 2.569 0 1 IFAF CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cccc(N5CCNCC5)c4)nc23)cc1 96169703 QZQNIZMXGYSGDX-UHFFFAOYSA-N 448.552 2.953 0 1 IFAF COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@@H]3CC(=O)NO3)n2)cc(OC)c1OC 141876280 KUQRPNPVOPROCG-PXAZEXFGSA-N 425.441 2.910 0 1 IFAF Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@H](c1nc(Cl)cs1)COCC3 209514483 OLAXJBSLWIKVCB-CYBMUJFWSA-N 442.928 2.978 0 1 IFAF O=C(CCC1CCOCC1)N1CCC2(CC1)C[C@@H]2CNC(=O)N1Cc2ccncc2C1 1772629566 GDZBTZPHHNUXKZ-OAQYLSRUSA-N 426.561 2.942 0 1 IFAF N[C@H]1CC[C@@H](NCc2ccn3nc(-c4ccccn4)nc(N=c4cc[nH]cc4F)c23)CC1 1857644443 LZJABIHXXPLMEI-CALCHBBNSA-N 432.507 2.850 0 1 IFAF O=c1c(I)c(Sc2ccc(Br)cc2)nc(O)n1O 1857764101 RBZVENRUVNUBGI-UHFFFAOYSA-N 441.044 2.705 0 1 IFAF C[C@H]1CC[C@H]2[C@H](OC(=O)[C@H]2CN2CCCCC2)[C@]2(C)C(=O)C[C@@H](N3CCCCC3)[C@]12O 5882840 OHHTTZSMJOEEAZ-GHDSVDMISA-N 432.605 2.625 0 1 IFAF CCCCN1C(=O)C[C@H]2[C@@H]3CCc4cc(OS(N)(=O)=O)ccc4[C@H]3CC[C@]2(C)C1=O 13478323 MKZFDUXWAFOLNS-IWQHBPENSA-N 434.558 2.890 0 1 IFAF OC[C@H]1COC[C@H](CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1 13861691 FISAHGXZGIYRLA-ROUUACIJSA-N 425.554 2.623 0 1 IFAF Cc1ncc(-c2ccnc(Nc3ccc(N4CCN(C(=O)CO)CC4)cc3)n2)n1C(C)C 38994180 PVTKDXZNSUHUMO-UHFFFAOYSA-N 435.532 2.614 0 1 IFAF in-vivo CCCCO[C@@H]1C[C@H](C(=O)NCCO)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82198944 CNMHDVBGDWBYQP-JJEOQYAHSA-N 442.556 2.847 0 1 IFAF CC(=O)[C@H]1CCCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1 261179719 VULMVMCGBKDBBD-BZSNNMDCSA-N 433.578 2.584 0 1 IFAF O=C(c1nnc(-c2ccccc2)o1)N1CCC(Oc2ccc(CN3CC[C@@H](O)C3)cc2)CC1 653724598 KFBDHRIXCHPWDX-HXUWFJFHSA-N 448.523 2.987 0 1 IFAF CN1CCN(c2ccc3nc(-c4cc(N)c(=O)n(C)c4)n(Cc4ccccc4)c3c2)CC1 1772604651 NWJBMKSAJQMSHG-UHFFFAOYSA-N 428.540 2.784 0 1 IFAF CCNC(=O)c1cc2c(c(-c3cccc(-c4cncnc4)c3)n1)[C@@H](CCO)N(C(C)=O)C2 95568736 KYUSNWFIEQEQHP-OAQYLSRUSA-N 431.496 2.741 0 3 IFAF COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CCCN(C)C 7991802 APBSKALTNAISHB-UHFFFAOYSA-N 426.565 2.853 0 1 IFAF O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccc1 28764231 JTROBHIBXSVMKT-XGTKUTNFSA-N 446.547 2.755 0 1 IFAF CCCc1ccc(-c2nc(-c3cc(C)c(OC[C@H](O)CNC(=O)CO)c(C)c3)no2)s1 43194063 QFHYCYXRORRSRK-MRXNPFEDSA-N 445.541 2.883 0 1 IFAF COc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCc3ccccc32)cc1 43527576 UXNPLFMIGAAHOB-NJDAHSKKSA-N 441.597 2.747 0 1 IFAF biogenic NC(=O)COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n[nH]2)CC1 71330904 XRKQSXRRQJSZEC-UHFFFAOYSA-N 439.903 2.557 0 1 IFAF CCCNC(=O)N1CC2(CN(C(=O)CCC)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95796148 AGSKOSIXAJLOJZ-IBGZPJMESA-N 442.560 2.536 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)C 95855654 VABJLQQHMRLJOL-IUKKYPGJSA-N 439.556 2.650 0 1 IFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CCC(F)(F)F)O1)NCC1CCCCC1 95887897 LOZCXWBJFMLABO-MANSERQUSA-N 436.515 2.635 0 1 IFAF CCCCOc1nc(N)c2c(n1)N(Cc1ccc(CCCN3CCCC3)nc1)CC(=O)N2 96934201 GCDDTJKNXYPJEZ-UHFFFAOYSA-N 439.564 2.620 0 1 IFAF CC(C)(c1nc(-c2c(F)ccc3[nH]ccc23)nc2c1OC[C@H]1COCCN21)S(C)(=O)=O 218164860 YAXJPAAAGYGBPI-GFCCVEGCSA-N 446.504 2.641 0 1 IFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cnc(C(F)(F)F)[nH]c-4n3)c2)o1 586923386 JWZIBLCKIQFNDI-UHFFFAOYSA-N 438.391 2.910 0 1 IFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(C)nc(C)cc3[nH]2)cc1 586940124 JPPDHCGCXFZWHN-SFHVURJKSA-N 427.530 2.525 0 1 IFAF CCOC(=O)[C@@H]1CCC(=O)[C@@H]([C@@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3cc(F)ccc32)C1 962904163 BYTQAXDXNSQRFA-SNMXZBSVSA-N 431.382 2.731 0 1 IFAF COCCCN1C=C[C@]2(N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)C(=O)[C@H]1C 963190025 XQNDIKZLUAOIDR-FRGNPEFRSA-N 446.853 2.976 0 1 IFAF CN(Cc1ccccc1)Cc1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)NCc2ccco2)nn1 2356299839 HRNAZPCXZKSTOP-KIFXHHALSA-N 448.571 2.530 0 1 IFAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNC(=O)c3ccncc3)C=C2C)CC1 2356317717 MPKCJGAUPBDRRF-ZRBLBEILSA-N 440.588 2.747 0 1 IFAF CC(=O)O[C@@H]1C[C@]2(C)[C@H](O)CC(C)=C[C@H](OC(=O)c3ccc(O)cc3)[C@@H]2[C@@]1(O)C(C)C 2356440026 KHLABRVSJLTKHQ-WYBZOVPMSA-N 432.513 2.974 0 1 IFAF CC1=C[C@H](CNC(=O)COCC(=O)O)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(F)cc1 2356647743 FPIYXGBYGUQEKD-ZVDOUQERSA-N 448.535 2.904 0 1 IFAF COc1cccc([C@H]2C[C@H](C(F)(F)F)N3NC(C(=O)NCc4cccnc4)=CC3=N2)c1 104013348 FEXONNANIHVBSQ-SJLPKXTDSA-N 431.418 2.885 0 3 IFAF COCCN1CC(=O)N2C[C@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2131075 PMTSKOSSJVLASK-IQGLISFBSA-N 433.508 2.854 0 1 IFAF biogenic O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1 4239002 TZOMWMPEVJZHLQ-MRXNPFEDSA-N 427.892 2.523 0 1 IFAF CCN(CC)C(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2c1=O 6181062 BEPUJDUDCFKAPG-UHFFFAOYSA-N 439.537 2.757 0 1 IFAF C[C@@H]1[C@@H]2[C@@H](CN)[C@@H]2CN1c1nc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F 32050590 NCSHQODRFBIMCG-CDVHOHAESA-N 444.413 2.531 0 1 IFAF O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cccs2)=C1Cc1ccc2sccc2c1 72106244 WMVCHTVGMSAHHM-PLMTUMEDSA-N 432.519 2.917 0 1 IFAF COc1cc(O)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NC(=O)CCC(=O)O 87613128 WYNFWEHUNYACRN-ZDUSSCGKSA-N 448.497 2.734 0 1 IFAF O=S(=O)(NC1CCN(Cc2ccc(OCCO)cc2)CC1)c1cccc2cccnc12 95569582 NZPLQPVWTPFZHX-UHFFFAOYSA-N 441.553 2.549 0 1 IFAF CC[C@H]1CN2CCC[C@H]2CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 114183122 HGGMIDBVKQWZNA-HOTGVXAUSA-N 437.548 2.786 0 1 IFAF COC(=O)C1=C(CN2CCOCC2)NC(c2ccccn2)=N[C@@H]1c1ccc(F)cc1Cl 141098793 WZRJKZMQLKBABG-HXUWFJFHSA-N 444.894 2.725 0 1 IFAF Cc1ccc(C(=O)N2CCOC[C@H]2Cc2cccc(-n3cccn3)c2)c(-n2nccn2)c1 205651093 WYFQHYNFGVNXFG-OAQYLSRUSA-N 428.496 2.845 0 1 IFAF CC(C)(C)C(=O)OCOC(=O)[C@@H]1/C(=C(\C=O)C/C=C/c2ccccc2)O[C@@H]2CC(=O)N12 222283647 XQZUNXLRBIFXDD-OBCZQJMTSA-N 427.453 2.590 0 1 IFAF CC(C)C1=C2[C@@H]3CC=C(CO)[C@@H]4O[C@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1 257407074 DMPGFSQMXITJPT-LQWMBRDESA-N 434.573 2.709 0 1 IFAF endogenous,in-man CCn1cc([C@]2(CN3CCOCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587582572 PYYRYZJENXPSIG-QPPBQGQZSA-N 435.480 2.798 0 1 IFAF C[C@@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1 8680013 AAYBGVSEAPIDAV-IAGOWNOFSA-N 437.587 2.554 0 3 IFAF COc1ccc([C@H](CNS(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)N2CCCC2)cc1 13138317 TWMRTABUCVLGLY-NRFANRHFSA-N 447.557 2.778 0 3 IFAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)OCC)cc3OC)cc2n(CCC)c1=O 13679029 FOGVEGOCFNSSHQ-UHFFFAOYSA-N 443.500 2.929 0 1 IFAF O=C(O)CN(C(=O)CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)C1CCCCC1 13725674 MVXMVUXKUBBNTQ-UHFFFAOYSA-N 426.473 2.809 0 1 IFAF CC(C)N1Cc2ccc(C(=O)N(C)CCC3CCNCC3)cc2C[C@H](CC(=O)O)C1=O 26498084 SILCDNIUFOQMNJ-OAQYLSRUSA-N 429.561 2.532 0 1 IFAF COc1cc(Cl)c(C)cc1NS(=O)(=O)c1ccc(OC)c(N2CCNCC2)c1 27656683 ZSAWOSLZSDFTLC-UHFFFAOYSA-N 425.938 2.876 0 1 IFAF CCCCOc1ccc2cc(S(=O)(=O)N[C@H](CCC(=O)OC)C(=O)OC)ccc2c1 40392799 FEASDEVTLHZXIE-LJQANCHMSA-N 437.514 2.792 0 1 IFAF O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@@H]1C1CC1 49034692 LWOGRYWBSQJZQD-HZPDHXFCSA-N 426.420 2.940 0 1 IFAF COc1ccccc1N(C(=O)NCc1ccccc1)c1nc(C(=O)NCCO)cs1 82072008 KLBQOEJLLIXPED-UHFFFAOYSA-N 426.498 2.922 0 1 IFAF CN(C)CCOCCOC(=O)[C@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081641 CDFAVACUQLJFTH-KRWDZBQOSA-N 446.573 2.860 0 1 IFAF NCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(Nc2ccccc2)n1 82086081 CMVONRUKJFVZLP-GOSISDBHSA-N 440.525 2.704 0 1 IFAF COCCCNc1ncc(C(=O)N2CCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143719 XNKSAWPUZAFHJM-UHFFFAOYSA-N 430.505 2.854 0 1 IFAF O=C(NC1CCCCC1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2CC1CCOCC1 95864557 XROZPZYIFCOYGA-DHIUTWEWSA-N 427.589 2.970 0 1 IFAF O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1CCc1ccccc1 95879522 AAFIBDICVXJTPY-CJTFWIGWSA-N 430.504 2.806 0 1 IFAF CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21 95891949 BPZMSPNAHXLDCN-HFSMHLIXSA-N 438.480 2.723 0 1 IFAF O=C(C1CCCC1)N1[C@@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)C[C@@H]21 95893473 WYYALHOWWHCOLB-FDFHNCONSA-N 426.538 2.741 0 1 IFAF Cc1ccccc1O[C@H](C)C(=O)NN1C(=O)CC(=O)N(c2ccc(Cl)cc2)C1=S 102981786 QBBNBCRPKDJUFD-CYBMUJFWSA-N 431.901 2.997 0 1 IFAF Cn1ncc2c1-c1sccc1[C@@H]2NC(=O)CN1CCN(Cc2ccccc2F)CC1 103300417 MTNXXZOBDDKCSJ-FQEVSTJZSA-N 425.533 2.625 0 1 IFAF C[C@H](O)CNc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 114767857 WPHQQXMDMLEWSV-AWEZNQCLSA-N 444.499 2.829 0 1 IFAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169289927 GUFHSJBKIHCMCT-FAIIWMRCSA-N 435.564 2.947 0 1 IFAF Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)F)c(F)c3)c(N)c2c1C 221807434 JOTCDPLGFQRPSE-UHFFFAOYSA-N 444.460 2.956 0 1 IFAF COc1ccc(-c2cc(NC(=O)N[C@@H](Cc3c[nH]cn3)C(=O)O)c(C(=O)O)s2)cc1 299860250 IXESEYJOQIPGOR-AWEZNQCLSA-N 430.442 2.662 0 1 IFAF C[C@]1(c2c[nH]c(C(=O)NC[C@@H]3CCCO3)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962730612 OKVIKRDAZDPAPY-HZUJVAHNSA-N 435.446 2.833 0 1 IFAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2cccc(S(=O)(=O)N3CCNCC3)c2)N1 962955398 SDQNFCHMYVYQAF-HOYKHHGWSA-N 438.597 2.950 0 1 IFAF CCCS(=O)(=O)Nc1ccc(F)c([C@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1F 963467642 GEKXIQSTEDBHEW-KXBFYZLASA-N 440.468 2.819 0 1 IFAF CN1C(=O)S/C(=C\c2cc(OCc3ncc(N)cn3)c(O)cc2Br)C1=O 1857614999 GNZBWBMNOFEHRI-DXNYSGJVSA-N 437.275 2.772 0 1 IFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccco3)[C@H](O)[C@H]2[C@@H]1C 2356321569 BJGQPUPLKOIZNJ-MLQYWOTLSA-N 434.577 2.877 0 1 IFAF CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@@H](CCc2ccc(O)c(OC)c2)OC(C)=O)CC[C@@H]1C 2356665702 CLZSXYPDBDXMFN-VRPHTREXSA-N 449.592 2.812 0 1 IFAF COc1cc(CCC(=O)C[C@H](CCc2ccc(O)c(OC)c2)S(=O)(=O)O)ccc1O 13377954 MWOFQBPRQXZTQC-KRWDZBQOSA-N 438.498 2.896 0 1 IFAF biogenic CN1CCC=C(c2nsnc2OCCCOc2nsnc2C2=CCCN(C)C2)C1 27523783 OKNSKIGDRJKLIR-UHFFFAOYSA-N 434.591 2.675 0 1 IFAF COCCNC(=O)c1c(C)nc2c3c(c(C(=O)N(C)C)cn12)CC[C@H](c1ccccc1)O3 28867335 GXVACLPBBHWGFW-LJQANCHMSA-N 436.512 2.787 0 1 IFAF CC(C)(C)c1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O 29484091 IKOIUKCRVUDMIF-UHFFFAOYSA-N 429.527 2.854 0 1 IFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](C)[C@H](CN(C)C(=O)NC(C)C)O2 95660999 MHYAYZSJPJODMA-BEFAXECRSA-N 433.553 2.735 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95755077 XZCLZSCKQUIJEK-GCKMJXCFSA-N 426.517 2.770 0 1 IFAF COc1c(OC)c(OC(C)=O)c2c(OC(C)=O)cc(OC(C)=O)c(OC(C)=O)c2c1F 103178117 URYUICQSNYSVGC-UHFFFAOYSA-N 438.360 2.697 0 1 IFAF CN(CCO)C(=O)c1cc(-c2cnn(C)c2)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2 144812221 CVSJBQVGMDWVPM-NRFANRHFSA-N 431.414 2.930 0 1 IFAF O=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnn(-c2cc(C(F)(F)F)ncn2)c1 149862246 IEJAPGJVISBEIO-OAHLLOKOSA-N 436.369 2.733 0 1 IFAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@@H]3C(=O)N(C5CCCCC5)C(=O)[C@@H]34)[C@H]2C(=O)N1C1CCCCC1 169302763 KSOCXRSCFJVURG-VCKBKBOKSA-N 436.552 2.916 0 1 IFAF CC(C)(O)CNC(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 169701708 OPRLZCJBXDOIMR-UHFFFAOYSA-N 447.499 2.641 0 1 IFAF CC(C)(C)[C@H]1C(=O)[C@H](C2=Nc3ccccc3S(=O)(=O)N2)C(=O)N1Cc1ccc(F)cc1 169719340 RZYXKAGFXGHURZ-IEBWSBKVSA-N 443.500 2.790 0 1 IFAF CCCCN(C)C(=O)[C@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 199189324 WXJNUFXPLHROPO-OAQYLSRUSA-N 429.542 2.849 0 1 IFAF COc1ccccc1-c1cn(CC[C@@H](O)CN2CCN(c3ccccc3OC)CC2)nn1 473101947 LEVQMJILJZDTPU-LJQANCHMSA-N 437.544 2.536 0 1 IFAF O=S(=O)(NCc1nc2cnc(C(F)(F)F)[nH]c-2n1)c1ccc(Br)s1 586942870 QDQIRTWUKAEGCC-UHFFFAOYSA-N 442.242 2.626 0 1 IFAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3nc(Br)ccc3[nH]2)cc1 586947046 RLAWCNOYRDHVMZ-LBPRGKRZSA-N 437.319 2.845 0 1 IFAF CC1=C(c2ccc3nc(CCN(CCC(=O)O)Cc4ccccc4)[nH]c3c2)NNC(=O)C1 587193555 LPIMBGVWUQTWCP-UHFFFAOYSA-N 433.512 2.838 0 1 IFAF CCCc1c(O)ccc2c1O[C@@](C)([C@H](OC(=O)c1cnn(C)c1)C(=O)OCC)CC2=O 587474114 BHPSEWHLJMUDBJ-DENIHFKCSA-N 430.457 2.591 0 1 IFAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(N)=O)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962765877 NZEBLQIYYKWDST-GCJKJVERSA-N 442.441 2.864 0 1 IFAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2cn1)c1ccc(F)cc1 1772576414 UESQFBVKIQNLTH-SFHVURJKSA-N 428.468 2.567 0 1 IFAF CCCc1nn(C)c2c(N3CCOCC3)nc(-c3cc(OC)c(OC)c(OC)c3)nc12 1857591944 KJUPGLWMPGCMQH-UHFFFAOYSA-N 427.505 2.845 0 1 IFAF CS(=O)(=O)Nc1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@@H]2C(=O)O 1857647902 PAWRUTFGDHMKAN-MRXNPFEDSA-N 430.507 2.695 0 1 IFAF COc1ccc(-c2c(C)nc3c(N4CC[C@@H](N5CCOCC5)C4)cc(C)nn23)cc1OC 1911585071 HACYZIXCIUJLCE-LJQANCHMSA-N 437.544 2.941 0 1 IFAF CC(C)[C@]1(O)C[C@@H](C)[C@@H]2[C@H]1C(=O)[C@H]1[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356791079 GJUBYLVVMLVGFI-AYBLNGOWSA-N 434.617 2.780 0 1 IFAF COc1cccc(NC(=O)N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3Nc2nccc(-c3ccco3)n2)c1 2356871757 YKZOPBKTOIKJKU-LFGUQSLTSA-N 437.456 2.514 0 1 IFAF Cc1ccccc1S(=O)(=O)NC(=O)[C@@]1(C)CCN1C(=O)COc1ccc(Cl)cc1 61908078 HLYUJVJCIXOQIE-HXUWFJFHSA-N 436.917 2.523 0 3 IFAF Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)C[C@H]2O 3809078 WNDWLZHSOQLSBP-LJQANCHMSA-N 427.468 2.911 0 1 IFAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3ccccn3)CO[C@H]12 4259114 YOIZDNXZSZFKJU-YLFCFFPRSA-N 437.374 2.614 0 1 IFAF biogenic CC=C1CN2[C@H](C(=O)O)Cc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@@H](COC(C)=O)C(=O)OC 13308294 VEQWPBRKMLTDQE-OFCAXSSNSA-N 440.496 2.839 0 1 IFAF biogenic CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCNCCCCCN 13492673 HZZMUVQZHXBSFB-QFIPXVFZSA-N 434.625 2.615 0 1 IFAF O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1nc(-c2cccnc2)no1 29043546 IOEIINOZIPVOND-UHFFFAOYSA-N 426.908 2.727 0 1 IFAF N[C@@H](CC(=O)N1CCN(Cc2ccccc2Cl)C(=O)C1)Cc1cc(F)c(F)cc1F 71334107 IPJNTMRIXXBAIG-OAHLLOKOSA-N 439.865 2.888 0 1 IFAF CC(C)[C@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 72123396 ZIRAHAUOVJHDAU-CYBMUJFWSA-N 441.463 2.930 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)NC1CCCC1)O2 95713655 DMHBIOVIXITKLQ-QOYWWYNISA-N 444.576 2.919 0 1 IFAF C[C@]12CC[C@H](OC=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@@]12O 118922690 AISBGAJDNGFBRL-XRWQJHSUSA-N 446.540 2.937 0 1 IFAF C[C@]1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(c3ccccc3Cl)CC2)C1=O 473090596 WQHCVORGICVHGF-HSZRJFAPSA-N 425.916 2.705 0 1 IFAF COC(=O)[C@H]1CC(=O)[C@@H](C(=O)OC)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586990868 GZXBSPMVOLZPEC-HXPMCKFVSA-N 431.400 2.638 0 1 IFAF O=C(N[C@H](Cc1nc2ccc(Br)c(O)c2[nH]1)C(=O)O)OCc1ccccc1 587202555 JNNDUIPQBRKNOG-CYBMUJFWSA-N 434.246 2.953 0 1 IFAF O=C(O)Cn1c(-c2ccccc2)nn(Cc2ccccc2S(=O)(=O)c2ccccc2)c1=O 653723634 WBZCVGBGVNTTNH-UHFFFAOYSA-N 449.488 2.678 0 1 IFAF COc1cc2c(Nc3c(F)ccc(O)c3C)ncnc2cc1OCCN1CCNCC1 653849291 MGXSMRPRPKBBNM-UHFFFAOYSA-N 427.480 2.819 0 1 IFAF CC(=O)N1CCc2nc(N3CCN(Cc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1 1772654756 OZCTVPBBFJSIPB-UHFFFAOYSA-N 444.530 2.802 0 1 IFAF CC(C)=CC[C@H](O)[C@@H](C)CCOc1ccc(CCNC(=O)C=CS(C)(=O)=O)cc1O 2356419889 IEWVIPWDRYCORF-HKUYNNGSSA-N 439.574 2.731 0 1 IFAF O=C(NCc1ccccc1)[C@@H]1C[C@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(Cl)cc3)S[C@H]12 2356824856 GZJWLWDIOYDJJU-HVMFNXBNSA-N 431.945 2.650 0 1 IFAF N=C(N)c1ccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)cc1 3831832 DXLQZIHTUGWDHK-UHFFFAOYSA-N 440.507 2.893 0 1 IFAF COC(=O)c1c(N2CCOCC2)c(-c2ccc(Cl)cc2)cn1C(=O)N1CCOCC1 27768538 FVLIFKSXNCCEJF-UHFFFAOYSA-N 433.892 2.732 0 1 IFAF CSc1nc(N2CCN(CCCCN3C(=O)c4ccccc4C3=O)CC2)ncc1F 29308521 MYLPTQJEYWFYHX-UHFFFAOYSA-N 429.521 2.536 0 1 IFAF CCCCOCCCNC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085111 DQDZVHUXIOVIJZ-GOSISDBHSA-N 443.500 2.998 0 1 IFAF CCCCO[C@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cccnc2SC)C1 82198233 LTNKNARHKDGWEY-JENIJYKNSA-N 437.606 2.727 0 1 IFAF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1 95795259 YYSUXJFSBKSHET-ZEVJAHDQSA-N 431.536 2.779 0 1 IFAF COCC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OCCN(C)C)(C2)[C@H]13 100956704 NLVQALDWFSJMGA-WVAJTSAMSA-N 425.573 2.814 0 1 IFAF in-vivo Cn1c(-c2cn([C@@H](CC(=O)O)C(=O)O)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1 103258491 BHFVVJVRHFICAE-INIZCTEOSA-N 436.403 2.647 0 1 IFAF CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN([C@@H](CC(C)C)C(=O)OC)CN1C 103273875 XWLHAKMVIFAWFG-INIZCTEOSA-N 439.944 2.795 0 1 IFAF Cc1cc(CN2CCC(O)=C(C(=O)NCC(=O)O)C2=O)cnc1Oc1ccc(Cl)cc1 208111034 PULNFRGGCBWBBD-UHFFFAOYSA-N 445.859 2.581 0 1 IFAF O=C(CSc1ccc(F)cc1)N[C@@H](Cc1cnc[nH]1)C(=O)NCCc1ccccc1 230562802 FYHUTVXVNSDOSM-FQEVSTJZSA-N 426.517 2.727 0 1 IFAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3cc(OC)c(C(=O)OC)cc3[nH]2)cc1 587228089 FMMGCIQHYVYGEM-UHFFFAOYSA-N 426.429 2.857 0 1 IFAF CCOC(=O)[C@@H](OC(=O)c1cnn(C)c1)[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587517142 HTEZONCZCCAPCC-NFBKMPQASA-N 426.469 2.812 0 1 IFAF CS(=O)(=O)N1CCC[C@H](c2csc(-c3ccccc3NC(=O)c3cnc[nH]3)n2)C1 1772614190 JWWMBOOSQABZAQ-ZDUSSCGKSA-N 431.543 2.925 0 1 IFAF CN1CCN(C(=O)c2ccc(OC[C@H]3COC(C)(C)N3C(=O)OC(C)(C)C)cc2)CC1 1857637045 VLKCXIHDKZQQHR-SFHVURJKSA-N 433.549 2.825 0 1 IFAF CCCCCC(=O)OCC(=O)NCc1cc(OC)c(O)cc1I 1857641492 IRTOTRUDAGXQTC-UHFFFAOYSA-N 435.258 2.745 0 1 IFAF CCO[P@@](=O)(CCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)c1ccccc1 1857651034 VPDBYQHEFDFKOX-QMTYFTJSSA-N 446.531 2.604 0 1 IFAF CSCC(=O)N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@H]12 2356812252 BIWNJUWGAAXACJ-CTNGQTDRSA-N 437.521 2.577 0 1 IFAF C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/C=C\C)C3)c1 13479008 ZYCVRKKKINHNJG-BYPIRMQYSA-N 448.523 2.839 0 3 IFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc2ccccc2OC)C1 4546004 SQMOSQDHNHGLCX-ACRUOGEOSA-N 434.577 2.547 0 1 IFAF Nc1c(F)c(N2C[C@@H](N)[C@@H](c3ccccc3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 27413424 XSGFILXQOLRWHQ-UKRRQHHQSA-N 440.450 2.826 0 1 IFAF COc1cc(N[C@H](C)CCCN2C(=O)[C@@H](C)N(C(=O)CN)C2(C)C)c2ncccc2c1 45254548 AVXGQHVURUOTAB-HZPDHXFCSA-N 427.549 2.578 0 1 IFAF COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(Oc4ccncc4)cc3)NC(=O)NC1=O)C2 58592423 LBNRJKNNQUPQBH-DEOSSOPVSA-N 444.447 2.573 0 1 IFAF CCCCOCCCNC(=O)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 82192050 VUBBKBZGGXRDDL-RBBKRZOGSA-N 440.544 2.600 0 1 IFAF CCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95703360 XIEDEXDZGNQBHW-GCKMJXCFSA-N 443.519 2.976 0 1 IFAF CC(C)(Oc1cccc(Cl)c1)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](S(N)(=O)=O)(C3)C2 101102554 ZZXWSNKEDMSRRS-WBOOIFLYSA-N 426.966 2.849 0 1 IFAF Cc1cc(C)cc(NC(=O)CN(C)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)c1 140430630 KINKCXQMBWLUIG-JOCHJYFZSA-N 429.471 2.631 0 1 IFAF CC(C)C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)OCc1ccccc1 169324966 ATTPULUCKBBEOA-OALUTQOASA-N 434.533 2.656 0 1 IFAF O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CC=CC1 221408360 INHDGGVIYBRFSJ-OAHLLOKOSA-N 437.935 2.960 0 1 IFAF CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)[P@@](=O)(O)C[C@@H](CCc1ccccc1)C(=O)O 263620905 PRXYUEILDUCTTM-QRQLOZEOSA-N 440.477 2.603 0 1 IFAF in-vitro CN(C(=O)c1ccc(O)cc1O)c1ccc(C(=O)N2C[C@@H](C(=O)O)Oc3ccccc32)cc1 1772606674 YJJQLXIDSMWSDE-NRFANRHFSA-N 448.431 2.867 0 1 IFAF C[C@@]1(Nc2nc(N3CCOCC3)nc(O)c2-c2nc3ccccc3s2)CCCNC1 1772617028 OMNPZRBVZDWBNR-OAQYLSRUSA-N 426.546 2.850 0 1 IFAF COc1ccc(C[C@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC 1857769643 URECYWIYYDBGTB-AWEZNQCLSA-N 433.258 2.908 0 1 IFAF CN1CCN(C(=O)C2=C[C@H](c3ccc(C(F)(F)F)cc3)C[C@H](OCCCCO)O2)CC1 12482392 LGXJRNOXOGGYME-FXAWDEMLSA-N 442.478 2.982 0 3 IFAF CC[C@@H](c1nnnn1-c1ccc(OC)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 95566490 NTVFAWKMTKCBAH-NRFANRHFSA-N 447.543 2.551 0 3 IFAF COc1cc2c(c(OC)c1OC)-c1ccc(NCCCO)c(=O)cc1[C@H](NC(C)=O)CC2 2134411 HDIMTXPJVONEQX-GOSISDBHSA-N 442.512 2.657 0 1 IFAF biogenic COc1cc2nc(NCCCOC(C)C)nc(N[C@H]3CCCCNC3=O)c2cc1OC 82130488 ZKZFQSJXGQRHJZ-INIZCTEOSA-N 431.537 2.955 0 1 IFAF CCCn1c(=O)[nH]c2nc(-c3cnn(CC#Cc4ccc(C(F)(F)F)cc4)c3)[nH]c2c1=O 88247904 ZPNHGDDLDAEZJU-UHFFFAOYSA-N 442.401 2.757 0 1 IFAF COc1ccccc1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO 95600629 WADXMENNSPGANR-NTPMHYTDSA-N 439.512 2.769 0 1 IFAF O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]2N1CCc1ccccc1 95881300 IYWSPBABTWYLCY-CJTFWIGWSA-N 448.494 2.945 0 1 IFAF COc1ncc(Nc2ncc([C@H](C)N3CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F 113233681 NSLPSCGNZPYBNX-LBPRGKRZSA-N 440.483 2.504 0 1 IFAF COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CN(C)C)CC2)nc2ccccc12 148978378 RBBSVHUIPGZMHB-UHFFFAOYSA-N 430.508 2.665 0 1 IFAF CC(C)NC(=O)c1cccc2c1NC(=O)[C@H](C(C)(C)C(=O)NCc1ccccc1)C(=O)N2 299826151 FTLMZISVDRNRTA-GOSISDBHSA-N 436.512 2.674 0 1 IFAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Br)nccc3[nH]2)cc1 586946154 HOIVYPHDHKALQW-LBPRGKRZSA-N 437.319 2.845 0 1 IFAF C[C@H]1CN(C(=O)Nc2nc3ccccc3s2)CCN1c1ncc([C@@H](O)[C@@H](C)O)cc1F 1772585349 YGXKBCISOZLCJU-JCGVRSQUSA-N 445.520 2.987 0 1 IFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccccc2)C[C@H]1C(=O)NCCO 4528309 HDUDEBFAMDKSEQ-SFTDATJTSA-N 449.507 2.558 0 1 IFAF CCNC[C@@H]1CCN(c2c(F)c(NC(C)=O)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 27525913 ILSWBOXSTIRMDL-LBPRGKRZSA-N 448.470 2.707 0 1 IFAF COc1ccc2c(c1)CN[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)C2 58563895 PCTPVZRMOUJRQY-JOCHJYFZSA-N 435.528 2.679 0 1 IFAF CNCc1cn(CCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F 64548612 KZWLGIYYDMZFHQ-UHFFFAOYSA-N 429.468 2.689 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)N3CCCCC3)O[C@H]1CO2 95888436 DEUDVIDKDIWUGK-QFUCXCTJSA-N 443.544 2.818 0 1 IFAF O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cn2cnc3ccccc32)cc1 140386545 FDABCCAYKRYDMJ-QDLWIFSOSA-N 438.487 2.783 0 1 IFAF COc1cc(OC)nc(Oc2cccnc2C(=O)N[C@@H](CC(=O)O)c2ccccc2C)n1 203340263 VBIKNYDGLFUYOX-HNNXBMFYSA-N 438.440 2.935 0 1 IFAF O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCC1 221407742 BZLHVAQCBFMEPC-CQSZACIVSA-N 425.924 2.794 0 1 IFAF COc1ccc2sc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)c(C)c2c1 223196739 VVRDDABYTUFNHQ-UONOGXRCSA-N 427.534 2.928 0 1 IFAF COc1cc2nc(N3CCNCC3)nc(NCCCCCN3CCCC3)c2cc1OC 299827581 LEMXADHFHWCFOB-UHFFFAOYSA-N 428.581 2.735 0 1 IFAF COc1cc(N)c(I)cc1-c1nc2nc(Br)c[nH]c-2n1 587180825 PQPWRKJFNZCUNY-UHFFFAOYSA-N 446.046 2.929 0 1 IFAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)c1nc2ccc(CN3CCOCC3)cc2[nH]1 587206991 PZTMXBNZRJNOGX-FQEVSTJZSA-N 438.484 2.837 0 1 IFAF COC(=O)[C@@]1(CC(=O)c2cn(C)nc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587758123 PPRCNWININBYRD-OVWNDWIMSA-N 438.297 2.806 0 1 IFAF CCn1cc([C@@]2(CN3CCOCC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587763930 NLGFLGHGDDUGTN-VBKZILBWSA-N 437.357 2.915 0 1 IFAF COc1cc([C@@H]2c3nn(C)cc3CCN2C)cc(I)c1OC(C)=O 963955570 QKURGOQQGXXKSW-MRXNPFEDSA-N 441.269 2.536 0 1 IFAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2c(F)cccc2F)C1 1772622427 YVNRHHFTRMLHTD-LBPRGKRZSA-N 431.443 2.986 0 1 IFAF COC[C@H]1C[C@@](CC(C)C)(C(=O)O)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)[C@H]1C(N)=O 1857585483 AISYSIPTKSICDO-XKPFWTEKSA-N 448.560 2.825 0 1 IFAF COc1cccc2nc(C[C@@H]3CN(S(=O)(=O)c4ccccc4)CC[C@@H]3CC(=O)O)[nH]c12 2356752434 OJPKLKMPRLWUGR-HZPDHXFCSA-N 443.525 2.916 0 1 IFAF CC(=O)Nc1ccc(CN2CCC[C@H]2c2nc(C3=CN[C](N4CCOCC4)C=C3)no2)cc1 2356846516 VMERMWFZDNLKGJ-NRFANRHFSA-N 449.535 2.687 0 1 IFAF Cn1c(=O)oc2cc(C(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c(Cl)cc21 19367578 FOBSUYQVPNGGJB-UHFFFAOYSA-N 443.887 2.514 0 1 IFAF O=C(NC[C@@H]1C[C@@H](F)CN1)c1ccc(-c2cnc3ccc(NC4CCC4)nn23)cc1F 72177899 LJFXUILWGUDNNB-ZBFHGGJFSA-N 426.471 2.930 0 1 IFAF CN1C(=O)[C@](c2cccc(-c3cccnc3F)c2)(c2cnn(CC(F)(F)F)c2)N=C1N 72182869 FLYFOUIVIYZLRH-FQEVSTJZSA-N 432.381 2.677 0 1 IFAF CN(C)CCCCOC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081516 SQRNTVRMUYXLQM-QGZVFWFLSA-N 443.500 2.808 0 1 IFAF Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 95709740 VYOSUMRPPPYIFL-SPEDKVCISA-N 432.586 2.992 0 1 IFAF Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95715639 ZNVMAPBNCMTEDW-NPPFBWRTSA-N 432.586 2.992 0 1 IFAF CC(=O)N1[C@H](C(=O)Nc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]21 95878917 HITPAYOLQVNUJO-ZQRMPTRQSA-N 447.535 2.955 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NC3CCC3)[C@@H]2N1Cc1ccccc1 95880316 DGCDELFXKKSQLE-BPKUFSAYSA-N 433.552 2.714 0 1 IFAF CCOC(=O)c1cnc(N2CCN(C(=S)NC(=O)c3ccccc3)CC2)c(Cl)c1 96272827 XEVZZYBNUICMPS-UHFFFAOYSA-N 432.933 2.749 0 1 IFAF O=C(c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@H](C4)[C@@H]3C2=O)c1)N1CCN(c2ccccc2)CC1 102044115 JDCBJHNAWMIKLP-GIHONLOASA-N 427.504 2.961 0 1 IFAF Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NC3CCC(O)CC3)c2n1 149953700 FDBFUEIJFKHRQU-LBXVMSDZSA-N 438.507 2.947 0 1 IFAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3ccco3)C2)c1 299875284 CSJXGQWOXZTLJL-NRSPTQNISA-N 444.528 2.611 0 1 IFAF Cc1nn(C)cc1[C@]1(CN2CCOCC2)N[C@H](C)Cc2ccc(F)c(Br)c21 587754511 DPHCCHXZBCKCPD-XCLFUZPHSA-N 437.357 2.740 0 1 IFAF O=C1N=c2cc(Br)c(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc2=N1 618014897 ATNKYJHMIDNHGA-UHFFFAOYSA-N 434.193 2.642 0 1 IFAF C[C@@H](C(=O)NCC(F)F)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772638717 YDWBJLMQANYNDA-CZUORRHYSA-N 437.466 2.824 0 1 IFAF CP(C)(=O)c1ccccc1N=c1[nH]c(=Nc2cnn(CC(F)F)c2)[nH]c2[nH]ccc12 1857613908 ONEWTZUIIHEBBA-UHFFFAOYSA-N 431.387 2.999 0 1 IFAF CCNC[C@](O)(CCCCCC[C@H](CCCO)CC[C@@H]1CC[C@@H](O)[C@H](C)N1)CC(=O)O 2356293624 OPNMUXCGDBPGEJ-PIIZRUITSA-N 444.657 2.813 0 1 IFAF CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@@H](CC(=O)NCCCN(C)C)C1 61921519 RHXZXKYVPNCQIB-OAQYLSRUSA-N 442.604 2.636 0 3 IFAF CN[C@H](CC(C)C)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccco4)ccc3NC(=O)[C@@H]2C1 25206072 GGPZURWHEWBBLN-DBVUQKKJSA-N 438.528 2.622 0 1 IFAF biogenic COc1ccc(CCNCCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC 26398216 RXJQOVCOGZKRIC-UHFFFAOYSA-N 442.556 2.871 0 1 IFAF CN(C(=O)Cc1ccc2c(c1)CN(S(C)(=O)=O)C2)[C@H](CN1CCCC1)c1ccccc1 28473199 IOMBTJHDNAUCSO-HSZRJFAPSA-N 441.597 2.800 0 1 IFAF CN(C)C(=O)c1cccc(NC2=NS(=O)N=C2N[C@@H](c2ccco2)C(C)(C)C)c1O 29037957 PISGUALHIYOOTC-XSTXYMSBSA-N 431.518 2.865 0 1 IFAF CCOC(=O)[C@@]1(C(=O)O)Oc2ccc(C[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2O1 29560797 YYYUACPGSFCIFC-BUTRMIIQSA-N 449.887 2.709 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3C[C@@H](C2)N(c2ncc4ccccc4n2)C3)c1 49111201 DAHCXLGKBDYGNR-MJGOQNOKSA-N 425.496 2.870 0 1 IFAF COC(=O)Cn1c(=O)c(NCC2CCCCC2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82206440 GMPLKHVMTBAHQP-SFHVURJKSA-N 432.565 2.940 0 1 IFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@H]1CN(C)C 95709242 YORPSFHRWLJIJM-ZOCZFRKYSA-N 436.549 2.823 0 1 IFAF Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)Cc5ccccn5)C[C@@H]34)cc2)cc1 95866427 XKMPTVKEVIBDKA-NLJOTIRTSA-N 441.531 2.797 0 1 IFAF CCN1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCCc1ccccc1 95880819 GQWUAOANQSLGMP-YQIMAOPZSA-N 447.579 2.758 0 1 IFAF COc1ccc2c(c1)C(=O)N(c1nc(C(=O)Nc3ccccc3N3CCNCC3)cs1)C2 96269605 ZLFQOGCIPAWQRO-UHFFFAOYSA-N 449.536 2.974 0 1 IFAF Cc1nc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)cs1 114184651 GATHEZHZWJUEJE-JSGCOSHPSA-N 443.577 2.766 0 1 IFAF Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3cccc(C(=O)O)c3)c2c1=O 115622323 XBGUOAIMMPNUFF-UHFFFAOYSA-N 445.479 2.928 0 1 IFAF COC1CCC2(CC1)Cc1ccc(CN3CCC(F)(F)C3)cc1[C@]21N=C(N)N(C)C1=O 169700472 HFWGACLYQWKFLC-MUEFNIMKSA-N 432.515 2.641 0 1 IFAF CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)s1 203849882 FBXXYDIEIUSAGV-UHFFFAOYSA-N 442.566 2.986 0 1 IFAF Cc1noc(C)c1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)cs1 205658631 MRCBRJLQWNLDET-JMSVASOKSA-N 434.497 2.918 0 1 IFAF CCOC(=O)c1cc(Br)c2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c2c1 586931598 ZFNNYCYPBSDBSX-UHFFFAOYSA-N 438.303 2.958 0 1 IFAF CNS(=O)(=O)N1CCC(c2nc3ccc(Oc4ccc(C(=O)OC)cc4)cc3[nH]2)CC1 586955019 CUVXTNSYIMTHMF-UHFFFAOYSA-N 444.513 2.785 0 1 IFAF COc1cccc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)c1OCCN1CCN(C)CC1 587402374 ZQFVNIQORVZCJM-QFIPXVFZSA-N 425.529 2.919 0 1 IFAF O=S(=O)(c1ccc2c(c1)OCO2)N1CCC2(CC1)C[C@@H](OCc1ccccc1)CO2 1857652822 KXTHSPOEEHVITP-GOSISDBHSA-N 431.510 2.944 0 1 IFAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1c(F)cccc1F 198622432 MKHXOCIFNIBRLE-VQTJNVASSA-N 441.478 2.877 0 3 IFAF O=C(NC1(C(=O)N[C@@H]2C(=O)N[C@H]2Oc2ccccc2)CCCCC1)OCc1ccccc1 13490373 AOOLAAKZAJVJMI-CTNGQTDRSA-N 437.496 2.635 0 1 IFAF Cc1cccc2c1O[P@@](=O)(OC[C@@H]1C[C@@H](F)[C@@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 29389800 IYKVVAGXWCLMQP-XXMJOPRJSA-N 436.336 2.788 0 1 IFAF COCCNc1ncc(C(=O)N(C)CC(C)C)c(-c2cc(OC)c(OC)c(OC)c2)n1 82216621 GELJHCBSYGTPMQ-UHFFFAOYSA-N 432.521 2.956 0 1 IFAF COCC[C@@H](Oc1ncnc2c1cnn2-c1ccccc1OC)C(=O)Nc1ccc(C)cn1 95562853 GFGJRYIVRRQONC-LJQANCHMSA-N 448.483 2.950 0 1 IFAF Cc1nn2c(C(N)=O)cc(N3CCOCC3)nc2c1Cc1cccc(C(F)(F)F)c1C 95581742 MPKBKADDZUNUKC-UHFFFAOYSA-N 433.434 2.891 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95688056 GARHGCCDQWJXEB-VFCRVFHLSA-N 444.532 2.671 0 1 IFAF CNCc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1 113726919 KFLXQAOMOBROLS-ROUUACIJSA-N 448.571 2.861 0 1 IFAF C[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cccc(Cl)c1 205042808 ROWOHQPHJFJFOF-IIBSKXHVSA-N 438.879 2.705 0 1 IFAF CC(C)c1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cn2)cc1 206685123 KKYALXLCAJCKGY-UHFFFAOYSA-N 439.468 2.743 0 1 IFAF Brc1cnc(Nc2ccc(N3CCNCC3)cc2)nc1NC[C@H]1CCCO1 299852685 WFLAMPQVOLQOPV-MRXNPFEDSA-N 433.354 2.983 0 1 IFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C[S@@](=O)Cn1cc(Cl)cn1 587869295 GAUHZCQWODCQIH-GDLZYMKVSA-N 447.826 2.869 0 1 IFAF Cn1c(=O)n(CC(C)(C)C)c2ccc(N3C[C@H]4CC[C@H]3CN4C(=O)c3cccnc3)nc21 653916045 VBSDLRADZKZGHB-ZWKOTPCHSA-N 434.544 2.670 0 1 IFAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@]2(C[C@@H](C(=O)O)Oc3ccc(Br)cc32)N1 962918620 IVTHPZHTDUPSSN-QOKNQOGYSA-N 436.233 2.666 0 1 IFAF COc1cccc2c3c(cnc12)CCN[C@H]3c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl 963051902 ZJIXSVMSEYLULV-VLIAUNLRSA-N 446.960 2.996 0 1 IFAF CO[C@@H]1CO[C@H](Oc2cccc(CCCCCCCCCCC(=O)O)c2N)[C@H](O)[C@@H]1O 2356411309 LLMFZOVGNJJJID-RLLPEYFOSA-N 439.549 2.879 0 1 IFAF CC=C1CN2[C@H]3C[C@@]45c6ccccc6N[C@@]4(O3)[C@@]2(C)C[C@@]1(C)[C@@]5(COC(C)=O)C(=O)OC 2356450048 GWCFTTWRZCYZSD-ORWYCVMGSA-N 438.524 2.959 0 1 IFAF CC(=O)c1ccc(N2CCN(C(=O)Cn3ncc4c(=O)oc5ccccc5c43)CC2)cc1 9681449 MZALJHVRVVYQHM-UHFFFAOYSA-N 430.464 2.694 0 1 IFAF O=C(Nc1cnn(CC(=O)N2CCN(c3nc4ccccc4s3)CC2)c1)c1ccco1 14978070 GGUJRWAERCGONX-UHFFFAOYSA-N 436.497 2.687 0 1 IFAF COc1ccc(NC(=O)[C@H](NC(=O)N2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C(C)C)cc1 16042675 FNMKEBJWHKYPMV-HYFFOGBASA-N 438.528 2.649 0 1 IFAF biogenic COc1cc([C@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(C)=O 40461403 AKGBMFQXMWKUPB-WVFSVQOHSA-N 426.421 2.835 0 1 IFAF O[C@@H]1[C@@H](CSc2ccccc2F)O[C@H](n2cnc3c(NC4CCCC4)ncnc32)[C@@H]1O 49021042 SKEFGDREBIAUKI-UTQVJTIVSA-N 445.520 2.731 0 1 IFAF CNc1nc(Cl)c(Cl)c(N2CCN(CCC3CCC(NC(N)=O)CC3)CC2)n1 114956911 SEBCYHBUMNSZTL-UHFFFAOYSA-N 430.384 2.564 0 1 IFAF NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)O 473135314 HKPGTWCJLYFZSN-WKWVNEEDSA-N 436.597 2.512 0 1 IFAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(O)nc(S)nc2[nH]1 586936871 NZKNAVLQTKUZIT-NSHDSACASA-N 439.588 2.737 0 1 IFAF CCOC(=O)Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587777510 OPTSJXQKJMDGJQ-UHFFFAOYSA-N 446.446 2.591 0 1 IFAF CC(=O)N(C[C@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1)C(C)=O 963420192 VNBQGZSAFIBIOE-SQJMNOBHSA-N 447.491 2.930 0 1 IFAF COc1ccccc1C(=O)N1CCN2[C@@H](CN(C(=O)NCc3ccccc3)CC2(C)C)C1 2356562850 GWPDUWUGSIKVBA-HXUWFJFHSA-N 436.556 2.826 0 1 IFAF CS[C@]12Cc3ccccc3N1C(=O)[C@]1(SC)CC3=CC=C[C@@H](OC(C)=O)[C@H]3N1C2=O 2356699016 ZHUVKAWBEQDOLB-JZZBYWGLSA-N 442.562 2.737 0 1 IFAF CCO[C@@H]1c2c(nc3ccc(O)cc3c2CC)-c2cc3c(c(=O)n21)COC(=O)[C@]3(O)CC 27192890 YRMLKLVDUZLNSL-VWNXMTODSA-N 436.464 2.883 0 1 IFAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H]1C 95679811 CSNNSJDFQTXECX-XFQAVAEZSA-N 445.560 2.778 0 1 IFAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(F)cc1 95798467 CVUNABHMWBLLPR-DBVUQKKJSA-N 433.455 2.701 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C)C[C@H]1C 95867946 SSJRVKKQRIQXRQ-VTJXTGGHSA-N 444.532 2.671 0 1 IFAF O=C(CN1CCOCC1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21 95878222 WJGZJFFPIQYOOB-ZFJSRUIDSA-N 425.504 2.501 0 1 IFAF COc1nc(C)nc(NC2=NCC3=C2CN(C(=O)N[C@H]2C[C@@H]2c2ccccc2)C3(C)C)n1 96172431 PTGMNORFVLQHNU-QAPCUYQASA-N 433.516 2.669 0 1 IFAF N=C(N)NCC(=O)NCC1(Nc2ccccc2)CCN(Cc2cccc3ccccc23)CC1 299820160 FBSSYKYJUVRIDP-UHFFFAOYSA-N 444.583 2.886 0 1 IFAF COC(=O)[C@]1(Cc2ccc3c(c2)OCO3)CC(=O)O[C@H]1c1cc(OC)c(OC)c(OC)c1 299836933 NYHBKMTVZRQGAI-JTHBVZDNSA-N 444.436 2.831 0 1 IFAF NS(=O)(=O)c1cccc2nc(CCC[S@](=O)c3ccc(Br)cc3)[nH]c12 586959642 LBXKPPADJOWXQE-DEOSSOPVSA-N 442.360 2.713 0 1 IFAF CN(C)S(=O)(=O)c1ccc2nc([C@@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)[nH]c2c1 587132784 UYLAMEDALYCVSE-LBPRGKRZSA-N 430.477 2.783 0 1 IFAF Cn1cc(-c2cnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)nc2)cn1 653692846 YFPYQMFBXQUNHH-UHFFFAOYSA-N 439.483 2.626 0 1 IFAF CS(=O)(=O)c1cc(-c2ccc(F)cc2)cc(S(=O)(=O)c2cnc(CN)s2)c1 1857588495 ZEDJTJDPOMRMPY-UHFFFAOYSA-N 426.516 2.644 0 1 IFAF O=C(NCc1ncc(F)cc1F)c1csc(CCNCCc2nc3ccccc3[nH]2)n1 1857605362 YLFWPPMJVFLLQE-UHFFFAOYSA-N 442.495 2.997 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1CCCO[C@H]1Cn1ccc(-c2ccc(F)cn2)n1 1911571770 VWFHAQXJYLRSEX-NRFANRHFSA-N 433.447 2.554 0 1 IFAF CC(=O)OCC=C(CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@@H](O)[C@]2(C)O)COC(C)=O 2356687975 HUZGDXVKSFMCQX-USYBIBDTSA-N 440.577 2.754 0 1 IFAF C[C@H]1CNC(c2cccc(-c3nc(-c4cccc(C5=N[C@H](C)CN5)c4)nc(N(C)C)n3)c2)=N1 1658582 LSOOPBQGBGIZBP-IYBDPMFKSA-N 440.555 2.748 0 1 IFAF COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N[C@H]4CCOC4)c3C3CC3)nc1-2 11839412 RVOCAZBUPGTPRC-KRWDZBQOSA-N 431.496 2.833 0 1 IFAF COc1c(CN2CC[C@@H]3CCCN[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 22939145 FKSGEKIXJAJHJF-DJJJIMSYSA-N 429.492 2.756 0 1 IFAF biogenic Cn1ncnc1COc1nn2c(-c3ccccc3F)nncc2c1-c1cccc(CO)c1 36088270 NKSBSXBZWIZUKS-UHFFFAOYSA-N 431.431 2.797 0 1 IFAF COc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NC[C@H](N)Cc2ccccc2)cc1 40917368 QVIYUDWHNWBAQX-VWNXMTODSA-N 431.536 2.723 0 1 IFAF CCCC[C@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C2(N)CCNCC2)nn1 70463246 QQEWYMAAWBFRBU-CQSZACIVSA-N 443.445 2.751 0 1 IFAF COc1cccc(CN2[C@@H](CO)[C@@H](c3ccccc3)C23CN(C(=O)C2CCOCC2)C3)c1 95667588 KZESWFZLPBKHKH-BJKOFHAPSA-N 436.552 2.663 0 1 IFAF Nc1c(Cl)cc(C(=O)N(C2CC2)[C@H]2CC[C@@H](C(=O)NCC(=O)O)CC2)cc1Cl 101099816 PIVHVYCTSLIOPL-UMSPYCQHSA-N 428.316 2.940 0 1 IFAF CN(C(=O)OC(C)(C)C)[C@H]1C(=O)O[C@@](CCc2ccccc2)(C(=O)NC(C)(C)C)C1=O 169718173 QWUINVFAVBJHBF-WAIKUNEKSA-N 432.517 2.634 0 1 IFAF COc1cc2c3c(c1)O[C@@](C(=O)c1cccc(C)n1)(c1ccc4ncnn4c1)[C@@H](C2)C3=O 587435628 HQUQSRCWWZLTIV-XDHUDOTRSA-N 426.432 2.967 0 1 IFAF CC(C)(C)OC(=O)N1CC2(C1)C[C@@]1(CO2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962772267 VQXGQXIYDXPEBJ-QRWLVFNGSA-N 426.435 2.937 0 1 IFAF COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2OC)nc1 1857544834 HLTMUGWRUYPXBS-UHFFFAOYSA-N 444.495 2.915 0 1 IFAF COC(=O)[C@@H](Cc1ccc(OC)c(OC)c1)[C@H](Cc1ccc2c(c1)OCO2)C(=O)OC 2356464256 CPEVDECFYIGOCL-IRXDYDNUSA-N 430.453 2.796 0 1 IFAF CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(NC(=O)OC(C)(C)C)n3)c(F)c2)C(=O)O1 28094577 AHIDLNLXWGYYIZ-AWEZNQCLSA-N 433.440 2.820 0 1 IFAF C[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)c(F)c4)CC3)c21 66058778 MGUZARQONFVYEN-BLLLJJGKSA-N 435.956 2.796 0 1 IFAF O=C1c2cccc3cccc(c23)C(=O)N1Cc1ccc(S(=O)(=O)N2CCOCC2)cc1 72113601 NQIBFGGATSWRSO-UHFFFAOYSA-N 436.489 2.657 0 1 IFAF O=C(c1cc(Cc2nnc(O)c3c2NCCC3)ccc1F)N1CCN(C2CCCC2)CC1 84687545 VTZGIBQZSWQQFS-UHFFFAOYSA-N 439.535 2.971 0 1 IFAF CNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95889477 UJWSMQVYJQZYBH-UWWQBHOKSA-N 443.525 2.517 0 1 IFAF Cc1c(Cc2ccccn2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C 117260020 GQWJKCWJQXXCSQ-MRXNPFEDSA-N 433.560 2.812 0 1 IFAF NC(=O)COc1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 143687918 JAFDUBDGZXGAKP-LJQANCHMSA-N 436.468 2.733 0 1 IFAF COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)Nc4ccc(C)cc4)CC3)c2c1 299825909 LSCNUKQDUVCUNE-UHFFFAOYSA-N 435.528 3.000 0 1 IFAF C[C@@H]1CC[C@@H](Nc2nc(N3CCOCC3)nc(O)c2-c2nc3ccccc3s2)CN1 473115317 RPLNTIISFSQCAJ-ZIAGYGMSSA-N 426.546 2.848 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(Br)c3[nH]2)[C@H](C)O)cc1 586939544 VXRFBZSBWLBBRY-ZUZCIYMTSA-N 440.319 2.734 0 1 IFAF O=S(=O)(NCCc1nc2ccc(Br)c(O)c2[nH]1)c1ccc(Cl)nc1 586942884 SBKPWLMFDDTHOA-UHFFFAOYSA-N 431.699 2.600 0 1 IFAF CCN(CC)S(=O)(=O)c1ccc2nc(CNC(=O)[C@@H](C)Oc3ccccc3)[nH]c2c1 587225777 TVKOXWQXSLMAJW-OAHLLOKOSA-N 430.530 2.677 0 1 IFAF COc1cc2c3c(c1)O[C@@H](c1cnc4c(c1)c(C)nn4[C@@H]1CCS(=O)(=O)C1)[C@@H](C2)C3=O 587449836 DCTQOSBITNOQGK-FNXXIHLHSA-N 439.493 2.597 0 1 IFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Nc1ccc(S(N)(=O)=O)cc1 587870252 ZHRUQSIWKAXUTQ-UHFFFAOYSA-N 441.391 2.700 0 1 IFAF CC(C)(C)OC(=O)N1CC[C@H](O)C[C@]2(C1)N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962773502 WRYSHSASXKAOPL-YYFZDKIDSA-N 428.451 2.919 0 1 IFAF CC(C)(C)OC(=O)NCCOC[C@@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962967453 NGJKNVKHPDGPOA-ORAYPTAESA-N 434.867 2.974 0 1 IFAF CC(C)(C)OC(=O)N1[C@H](c2cnc[nH]2)c2[nH]c3ccccc3c2C[C@H]1[C@@H](O)CC(=O)O 963059224 BSLROASIWGBKPR-ABSDTBQOSA-N 426.473 2.978 0 1 IFAF COc1cc2[nH]c(C(=O)O)c([C@@H]3N[C@H](C(=O)O)Cc4ccc(O)c(C)c43)c2cc1OC 963473123 RDWVUSIBCBWXMT-ORAYPTAESA-N 426.425 2.586 0 1 IFAF C[C@H](N=c1[nH]c(F)nc2[nH]cnc12)C1=Nc2ccccc2S(=O)(=O)N1c1ccccc1 1857574091 FQTRCZWVJFWCKK-LBPRGKRZSA-N 437.460 2.653 0 1 IFAF COc1cc(OC)c(-c2cn3ccc(N4CCN(CCC(N)=O)CC4)cc3n2)cc1Cl 1857604682 WEPAWXDHVBBABS-UHFFFAOYSA-N 443.935 2.669 0 1 IFAF CCCn1c(O)nc2nc(-c3ccc(OCC(=O)NCCc4ccccc4)cc3)[nH]c2c1=O 1857646678 SOMJBVUPBFKYMO-UHFFFAOYSA-N 447.495 2.640 0 1 IFAF Nc1nc(-c2ccc(OCCN3CCCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12 1911577702 XPNHHFONXMNCGQ-UHFFFAOYSA-N 430.512 2.994 0 1 IFAF COC(=O)[C@@H]1CCC(=O)N1[C@H](c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1 1645065 QAKWKFBDSZKEDA-LAUBAEHRSA-N 429.469 2.974 0 3 IFAF COc1cc([C@H](c2ccc3c(c2)OCO3)N2C(=O)CC[C@@H]2C(=O)O)cc(OC)c1OC 1645039 WCESIUPIBSZELE-VLIAUNLRSA-N 429.425 2.606 0 1 IFAF COC(=O)[C@](NC(=O)c1ccccc1)(Nc1sc2c(c1C(N)=O)CCC2)C(F)(F)F 4177285 XQDOIQCKLKBXRZ-SFHVURJKSA-N 441.431 2.609 0 1 IFAF O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccn2)s1 13797863 YXXPZIJDDIJKDH-MRXNPFEDSA-N 428.491 2.579 0 1 IFAF Cc1ccccc1Nc1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O 40505478 BJGITXQNSSTLRC-UHFFFAOYSA-N 437.499 2.838 0 1 IFAF C[C@@H](CO)Nc1cc2c(cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1)CCC(=O)N2 73195748 CUZDABRLLGGXKI-JTQLQIEISA-N 427.885 2.957 0 1 IFAF Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC[C@@H](Cc4ccccc4)C(=O)O)c3)cc21 73314817 FMZVNWWLRGOIPX-LJQANCHMSA-N 430.464 2.602 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95861003 YMNPOIDUJWEILH-VWKPWSFCSA-N 432.565 2.580 0 1 IFAF C[C@@H](NC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C)c1ccccc1 95879452 XJHUQVVBYBBPCT-OITFXKCUSA-N 443.547 2.986 0 1 IFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCCCC1 95886791 DLWPYFVJGIHEFS-MYGLTJDJSA-N 436.980 2.852 0 1 IFAF CCCCNS(=O)(=O)[C@H](Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1 96258556 OGCUZFAGQNKAQM-GOSISDBHSA-N 445.497 2.854 0 1 IFAF Cc1ncccc1Oc1ncnc(OC2C[C@@H]3C=C[C@@H](C2)N3S(=O)(=O)C2CC2)c1C 101417652 KCNFGDJUPGBTGX-HOTGVXAUSA-N 428.514 2.923 0 1 IFAF CC1(C)[C@@H]2CC[C@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)C(=O)C2 101638103 VWQJHJGBGDERIL-QRWLVFNGSA-N 440.587 2.608 0 1 IFAF Cn1cc(-c2ccc3ncc4c(c3n2)n(C2CCN(CC(F)(F)F)CC2)c(=O)n4C)cn1 118545079 OBRVVXHCETYKOV-UHFFFAOYSA-N 445.449 2.883 0 1 IFAF O=S1(=O)N(C[C@@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCN1C1CCC1 149371821 DTIGTYWEWYMNJV-QGZVFWFLSA-N 435.496 2.849 0 1 IFAF COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(NC(C)=O)n2)c(OC)c1 169338540 KDJUQMKWKAAUEV-CMDGGOBGSA-N 436.486 2.660 0 1 IFAF COc1ccccc1CN1C(=O)CC[C@H]1C(=O)N1CCC[C@H](CNC(=O)OC(C)(C)C)C1 169341607 MYLURCCTXXEKDM-MJGOQNOKSA-N 445.560 2.950 0 1 IFAF COCc1cc(C(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ncncc34)c2)nn1C 169708001 NAIOLIDRHRQQFQ-UHFFFAOYSA-N 433.472 2.770 0 1 IFAF C[C@]1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCCS1(=O)=O 218232579 LZNGOOULYXPJBO-JLCFBVMHSA-N 440.525 2.646 0 1 IFAF CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1 223399111 LOBWMLUMWDKDBA-UHFFFAOYSA-N 425.470 2.763 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C[C@@H](C)O)ncc3Cl)C2)cc1 261176680 VAMCVUMEPNWTJZ-ZRGWGRIASA-N 447.967 2.802 0 1 IFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CN1CCCC1 299824085 FGPOAZGYSFLPQV-VWLOTQADSA-N 431.492 2.675 0 1 IFAF 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CC(C)c1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)Nc4ccccc4)[C@@H]32)cc1 2356866036 WNTLTYDTXUVOEF-HGJUEJDCSA-N 425.554 2.622 0 1 IFAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=O)NC)CC(C)(C)O2 2487748 USEVFTNQNDKTFD-ZIFCJYIRSA-N 433.549 2.610 0 1 IFAF COc1cc2c(c(OC(C)=O)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 5641916 SBVUNOWUVKHHCM-KRWDZBQOSA-N 427.453 2.788 0 1 IFAF O=C(CCNS(=O)(=O)c1ccc2c(c1)CCCC(=O)N2)NCc1ccccc1Cl 8598775 UFJKNEQHMZDYPI-UHFFFAOYSA-N 435.933 2.600 0 1 IFAF OC[C@@H]1COC[C@@H](CN2CCN(C3=Nc4ccccc4Sc4ccccc43)CC2)O1 13861688 FISAHGXZGIYRLA-QZTJIDSGSA-N 425.554 2.623 0 1 IFAF OC[C@H]1C[C@@H](n2cnc3c(SCc4ccc(Cl)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O 49784458 WHHRBYMKUCJKAW-NMFKLSHFSA-N 441.340 2.701 0 1 IFAF O=C(O)c1ccc(NC(=O)[C@H](CC2CCCC2)n2cnc(S(=O)(=O)C3CC3)c2)nc1 103241227 NSASUTPYNBBWSU-INIZCTEOSA-N 432.502 2.673 0 1 IFAF NS(=O)(=O)c1ccc(-c2nnc3sc(-c4ccc(Br)cc4)nn23)cc1 103269651 MANUNSBJHRSRMV-UHFFFAOYSA-N 436.316 2.930 0 1 IFAF COc1ccc([C@H]2[C@H](C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1 169687614 CBNGMSIWABYHTM-YADHBBJMSA-N 447.491 2.942 0 1 IFAF CC(C)(O)CNC(=O)c1ccc([C@@]2(c3ccc(-c4cnc(N)cn4)cc3)CCCO2)cn1 473126374 SJGLLGFHNAVMQI-DEOSSOPVSA-N 433.512 2.676 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(C(=O)O)c3[nH]2)C(C)C)cc1 586939209 RUIOTWQAQOVSQX-GOSISDBHSA-N 444.513 2.573 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)NCCCN(C)C)cc1)O2 587408808 ITVOIPAVRJFNMH-QFIPXVFZSA-N 431.558 2.688 0 1 IFAF COc1cc2c3c(c1)O[C@@H]([C@H]1CCCN(C(=O)CNC(=O)OC(C)(C)C)C1)[C@@H](C2)C3=O 587435253 DYGVMCNHCJCKCV-PCMMCCAGSA-N 430.501 2.575 0 1 IFAF COC(=O)[C@H]1N(C)S(=O)(=O)c2ccsc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587531611 LZITZZJDHAAQDM-NQIIRXRSSA-N 447.534 2.663 0 1 IFAF CN1CCN(C(=O)c2ccc(NC(=O)c3csc4c(O)ncnc34)c(Cl)c2)CC1 653901702 GGLCUAFWLZHIJG-UHFFFAOYSA-N 431.905 2.690 0 1 IFAF Cc1[nH]c2ccccc2c1[C@@]1(C(=O)N2CCOCC2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963017418 CNFPIBXFCQYBPK-QLXKLKPCSA-N 444.535 2.632 0 1 IFAF N[C@@H](Cc1ccccc1)C(=O)N1[C@H](C(=O)O)Cc2ccc(O)cc2[C@@]12CCCSC2 963687879 PKNKVYBOLLWJLF-JTAQYXEDSA-N 426.538 2.522 0 1 IFAF CC1=C2CC(=O)OC(C)(C)C2=CC[C@]2(C)[C@@H]1C[C@@]1(C)C(=O)[C@@]3(C)O[C@@]14COC(=O)[C@]42C3=O 2356335414 ZLRPRQRKNNEKNL-JUYMRQMRSA-N 440.492 2.614 0 1 IFAF O=C(OCC(=O)N1CCc2ccccc21)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 2662526 REBIACRSALOIJD-LJQANCHMSA-N 448.928 2.626 0 3 IFAF O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 95600167 AFRJYKCOPXXLJI-FGZHOGPDSA-N 425.504 2.506 0 3 IFAF O=C(Cc1cccs1)N1CCC(c2nc3n(Cc4ccccc4)[nH]nc-3c(=O)n2)CC1 103950089 KWHVGLNKNYMHJP-UHFFFAOYSA-N 434.525 2.525 0 3 IFAF C[C@@H]1CN(CCC(=O)N2CCN(C(=O)c3ccco3)CC2)Cc2cc(Cl)ccc2O1 14990385 GGHSJQFGYFKOBQ-MRXNPFEDSA-N 431.920 2.891 0 1 IFAF Cc1c2cnn(CC(=O)NC[C@@H]3CCCO3)c(=O)c2c(C)n1Cc1ccc(Cl)cc1 20417204 XFEOXQNCLWRWEP-SFHVURJKSA-N 428.920 2.812 0 1 IFAF COc1ccc(CCN(C)CCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC 29315135 NBNVWSSLVSFKAK-UHFFFAOYSA-N 442.556 2.823 0 1 IFAF COc1ccc2cc3[n+](cc2c1NCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2 40976234 CUBWHZMEUVXQSG-UHFFFAOYSA-O 434.516 2.832 0 1 IFAF OC[C@H]1C[C@@H](n2cnc3c(SCc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O 49784457 TYXHQXWKPBYPDZ-NMFKLSHFSA-N 441.340 2.701 0 1 IFAF COc1ccc([C@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4ccccc43)[C@@]23CN(C)CCC3=O)cc1 52565981 YTGRXMQPCKHSQT-CWMWJYQDSA-N 431.536 2.995 0 1 IFAF C[C@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(N)=O 64549718 FVZXHWVHTMNNBW-VIFPVBQESA-N 429.782 2.506 0 1 IFAF Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95715634 ZNVMAPBNCMTEDW-JBYIUTFZSA-N 432.586 2.992 0 1 IFAF O=C(c1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2S(=O)(=O)c1ccccc1 95894376 JNZYJVHQETZWRJ-VJBWXMMDSA-N 434.517 2.865 0 1 IFAF Cc1ccn2c(=O)c(CCN3CC[C@H]4[C@@H](C3)c3cccc5c3N4CCN5C)c(C)nc2c1 169309785 MDKGKTITVZUGQM-VXKWHMMOSA-N 429.568 2.982 0 1 IFAF CNC(=O)c1cc(F)c(F)cc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701898 VVMYOXNSPRHQOU-UHFFFAOYSA-N 425.399 2.778 0 1 IFAF O=C(NCCN1CCC2(CC1)C(=O)NCN2Cc1ccccc1)c1ccc2ccccc2c1 211944950 FYZXOEMDAKVJHK-UHFFFAOYSA-N 442.563 2.994 0 1 IFAF Cc1ccc(N=c2c(C(N)=O)c[nH]c3ccc(S(=O)(=O)Nc4cc(C)on4)cc23)cc1 473119701 BJHQBSGKSOZXEX-UHFFFAOYSA-N 437.481 2.905 0 1 IFAF COc1ccc(S(=O)(=O)Cc2nc3ccc(S(=O)(=O)C(F)(F)F)cc3[nH]2)cc1 586920312 HWKKEGKHLSDZBM-UHFFFAOYSA-N 434.417 2.839 0 1 IFAF O=C1Oc2c(O)cccc2C(=O)[C@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1 587563027 OUWRRTGOFRFMBY-SJLPKXTDSA-N 443.415 2.886 0 1 IFAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2cccc(OCCN3CCOCC3)c2)N1 963239124 ZWUDRZLNVGXYIL-RPWUZVMVSA-N 433.508 2.634 0 1 IFAF CN1[C@@H]2C[C@H](O)[C@H]1C[C@@]1(C2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963418245 RZDXRBPXIZSRIT-PXYULPKASA-N 445.519 2.742 0 1 IFAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(O[C@@H]3CCOC3)c2cn1)c1ccc(F)cc1 1772576023 OQOYYWAUCYQTOB-KDOFPFPSSA-N 429.452 2.898 0 1 IFAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccc(F)c(F)c2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356288964 NJLSXEJEQOWJRM-JZZBYWGLSA-N 426.467 2.507 0 1 IFAF C[C@@H]1C[C@@]23CC[C@@H]4C(C)(C)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@@]4(C)[C@H]2CC(=O)[C@H]1C3 2356382666 ITBIOEXYDKFWDZ-RNXIFBQJSA-N 436.589 2.668 0 1 IFAF CC(=O)O[C@@H]1C[C@]2(C)Oc3cc(C)oc(=O)c3C[C@@H]2[C@]2(C)[C@H](CC(=O)O)OC(C)(C)[C@@H]12 2356741811 SROITTFLAOXWQV-SCSZDSHRSA-N 434.485 2.868 0 1 IFAF CC[C@H](C)[C@H]1CNC(=O)C(=O)N1CC1CCN(CCCc2ccc(OC)c(OC)c2)CC1 61936129 AODHAGBZGXPGMR-GHTZIAJQSA-N 445.604 2.722 0 3 IFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H](C)CN(C)C)c(OC)c1OC 4049005 QJHOJMCVAAMFHG-VMRPVKRXSA-N 441.528 2.871 0 1 IFAF COc1cc([C@@H]2[C@H](O)N(C)C(=O)[C@@]23CCC=N3)c(Br)cc1Br 13312499 BYQNGGZSSNMKGE-VNHYZAJKSA-N 432.112 2.698 0 1 IFAF biogenic O=C(Nc1ccc2c(c1)NC(=O)[C@H](C(=O)O)O2)C1CCN(c2cc(F)c(F)c(F)c2)CC1 38210732 MSOQUIXNOPKHOU-GOSISDBHSA-N 449.385 2.743 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN(C)CCc2ccccn2)cc1 43526919 SAKOXCJNZNGGGA-FUPPJEDESA-N 442.629 2.553 0 1 IFAF biogenic COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1 95601256 YMMCQQLHTFZNMG-DSKINZAPSA-N 438.480 2.883 0 1 IFAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CC1)C[C@H](C)[C@@H](OC)CN(C)C2=O 95689990 VQXGITUCISALNO-QYWGDWMGSA-N 445.560 2.778 0 1 IFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)C 95715272 VBUQNWSPMHSMRJ-QYWGDWMGSA-N 436.549 2.823 0 1 IFAF CCN(C)C(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1 96927391 OATPFDWBIJXELP-UHFFFAOYSA-N 436.582 2.673 0 1 IFAF Cc1nc(C(=O)Nc2cnn(Cc3nc(C(C)(C)O)co3)n2)c(-c2cccc(F)c2)o1 200100872 PQHWYUJTRLMSGB-UHFFFAOYSA-N 426.408 2.897 0 1 IFAF CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3cccs3)C3(C)COC3)c(=O)c2=O)c1O 207360589 MDKZHBDTRWWCPS-FQEVSTJZSA-N 441.509 2.685 0 1 IFAF COc1ccc(-c2ccc3ncc4[nH]c(=O)n([C@H]5CC[C@H](OCCO)CC5)c4c3n2)cn1 261119048 JFXLBGOSVVDUOC-WKILWMFISA-N 435.484 2.836 0 1 IFAF COC(=O)C(=O)C[C@]1(c2cnn(C)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587762494 FPDSQHIRRXCYCD-GIGQVBGESA-N 438.297 2.540 0 1 IFAF Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4C[C@@H]5CC[C@H](C4)N5)cc3F)sc2n1 1857616284 ONMBGJDPYPLDFV-GASCZTMLSA-N 440.548 2.634 0 1 IFAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H](C(C)=O)CC(=O)[C@]32O)C1 2356374620 ALALBVUUFRFIAM-WDHSSXQMSA-N 446.540 2.922 0 1 IFAF CC(=O)O[C@H]1C[C@]2(C)[C@H]([C@H](OC(C)=O)C=C3C(=O)OC[C@@]32O)[C@@]2(C)CCCC(C)(C)[C@@H]12 2356634951 PLZQGNUEUWYONM-BJCVJUIGSA-N 434.529 2.937 0 1 IFAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@@H]2[C@H]1O 2356673772 UCAOEWRYTXQODZ-JPORAGDASA-N 430.593 2.903 0 1 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1 61906369 LPDXOTGQXWEODN-FQEVSTJZSA-N 432.929 2.868 0 3 IFAF CCN(c1ccc(-c2csc(CC(=S)N3CCOCC3)n2)cc1)S(C)(=O)=O 16940408 LTQSSRGOIRSMLS-UHFFFAOYSA-N 425.601 2.798 0 1 IFAF NCCCC(=O)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12 28113385 FZTMSMCMIYUKHF-UHFFFAOYSA-N 430.472 2.654 0 1 IFAF CC(C)(C)OC(=O)N1CCC([C@@H](NS(=O)(=O)c2cc3ccccc3o2)C(=O)O)CC1 40401504 CFQILWOWWHSROR-QGZVFWFLSA-N 438.502 2.811 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO 95676164 WADXMENNSPGANR-QTUQIOHYSA-N 439.512 2.769 0 1 IFAF COc1ccccc1CN1[C@H](CO)[C@@H](c2ccccc2)C12CN(C(=O)c1ccccn1)C2 95794535 LPDBRNVBZMJHRJ-ISKFKSNPSA-N 429.520 2.945 0 1 IFAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1 95903685 IVUYJGYOJUFOBT-KSZLIROESA-N 429.344 2.938 0 1 IFAF O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(COCC3CCCC3)ccc1-2 143045801 WKKMOSLPKTZYHE-FQEVSTJZSA-N 426.513 2.967 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2ccc(C)c(-n3nccn3)c2)c1 205633110 GZYDOWPTMSDVRI-HXUWFJFHSA-N 443.511 2.549 0 1 IFAF Cn1ncc(NC(=O)c2csc(-c3cncc(F)c3)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 205635398 XAJFTKGCVXCWSZ-IOASZLSFSA-N 434.472 2.847 0 1 IFAF COc1cc(O)c2c(=O)cc(C(=O)NCCCCN3CCOc4ccccc4C3)oc2c1 299856179 INNRJQZSARRGAE-UHFFFAOYSA-N 438.480 2.912 0 1 IFAF O=[n+]1[nH]c2c(I)cnn2c2cc(OCCc3ccccc3)ccc21 377815888 MMPVRPQWCPRPQI-UHFFFAOYSA-N 433.229 2.956 0 1 IFAF O=C1NC(=O)C(n2nnc3ccccc32)=C1c1cn(CCCn2ccnc2)c2ccccc12 1857555503 KNPMZVYOAUCXCM-UHFFFAOYSA-N 437.463 2.698 0 1 IFAF O=C(CCNCc1ncc[nH]1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857597076 QNEREBNFYOEVON-UHFFFAOYSA-N 439.570 2.907 0 1 IFAF CS[C@]12Cc3ccccc3N1C(=O)[C@]1(SC)CC3=CC=C[C@H](OC(C)=O)[C@H]3N1C2=O 2356699018 ZHUVKAWBEQDOLB-YHDSQAASSA-N 442.562 2.737 0 1 IFAF O=C(C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccccc2)on1)N1CCN(C2=CC=C[CH]N2)CC1 2356857305 LNQFYBSTLWNUJG-VXKWHMMOSA-N 446.575 2.807 0 1 IFAF O=C([C@@H]1CCCN(S(=O)(=O)c2ccccc2F)C1)N1CCN(Cc2ccccc2)CC1 201438008 FIZHZZSMRHARKA-HXUWFJFHSA-N 445.560 2.571 0 3 IFAF CC(=O)O[C@H]1CC[C@@]23C(=O)O[C@]45CC[C@@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@@H]2[C@@H]5CC[C@@]3(O)C1 299872646 RPIVIODUUUOQDD-CBQHDQBLSA-N 444.524 2.835 0 3 IFAF in-vitro CCS(=O)(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN([C@@H]1CCOC1)C2 28955324 BHSKDPVGAWQFCB-GOSISDBHSA-N 445.585 2.816 0 1 IFAF O=C(NC[C@@H]1CCCO1)c1cnc(NCCCn2ccnc2)nc1NCCc1ccccc1 45322238 HSXXBCKLZUJMDT-FQEVSTJZSA-N 449.559 2.739 0 1 IFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c2cccnc2Oc2ccccc2)C1 82198339 OXWIBZSUYJCRHN-CUWPLCDZSA-N 441.528 2.771 0 1 IFAF C=CC(=O)N[C@@H]1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)C1 95580446 HYENKMMXIIWENP-GOSISDBHSA-N 429.498 2.501 0 1 IFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4c(Cl)ccnc4[nH]3)c2c1)N1CCOCC1 586956684 GAHNSUCBLKTLFG-UHFFFAOYSA-N 445.888 2.553 0 1 IFAF COc1ccc(C)cc1NCCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587229274 UBFMUIVSUQOGBE-UHFFFAOYSA-N 444.557 2.946 0 1 IFAF COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@@]1(c2ccc(C)cc2)CC(=O)c2cc(C)cc(N)c2O1 587401581 SQQWNTAAXVYCOZ-URXFXBBRSA-N 435.480 2.875 0 1 IFAF CC(=O)c1ccc2c(c1)[C@](C)(c1cc(C(=O)O)[nH]n1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630019 JEZNASCTZSDCCB-KSFYIVLOSA-N 443.456 2.820 0 1 IFAF CC(C)(C)OC(=O)NCCN1CCC[C@@]2(C1)N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963231773 YOHUKACJJPGMDX-RDPSFJRHSA-N 440.544 2.650 0 1 IFAF O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(CCC(=O)N2C[C@H](O)[C@@H](O)C2)cc1 1772614437 YMEOCAPNGDLIAF-ZJXPIDAYSA-N 448.441 2.854 0 1 IFAF O=C(NCc1ncccc1F)c1cnc(C2CN(CCc3nc4cccc(F)c4[nH]3)C2)o1 1857554867 LCOYLFZORJOKMZ-UHFFFAOYSA-N 438.438 2.796 0 1 IFAF Cc1c(C(=O)N2CC[C@](O)(c3ccccc3)C[C@H]2C)cnn1-c1nc(O)c2c(n1)CCC2 1857590785 IYDKZHRQPOKJFB-OYLFLEFRSA-N 433.512 2.677 0 1 IFAF CN1C[C@@H](NCc2cccnc2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356322494 KUYMMQKWBOIAEC-RXVVDRJESA-N 430.499 2.783 0 1 IFAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccn4C)[C@H]2C(=O)N3)cc1 3839484 KCOGJTPSZPATSL-UNMCSNQZSA-N 444.491 2.666 0 1 IFAF biogenic CCCCOc1ccccc1N1CCN(CCCCN2CC(=O)N3CCC[C@H]3C2=O)CC1 13861498 XGYUTJDHIDWLGV-QFIPXVFZSA-N 442.604 2.601 0 1 IFAF CN1CCN(Cc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)c[nH]c3=O)cc2)CC1 22935274 OIGYTQZVSAHUAD-UHFFFAOYSA-N 446.507 2.770 0 1 IFAF CCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCC(N)=O 40873056 KSAYXIAZOJMFBP-UHFFFAOYSA-N 446.467 2.819 0 1 IFAF CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)N1CCC(C(=O)O)CC1)CO2 45260254 BGHTVZDZACAUFT-WYIZHRONSA-N 437.533 2.996 0 1 IFAF CC(C)(NC(=O)c1nc(-c2cccc(-c3ccc(N)nc3)c2)cnc1N)C1CCNCC1 84633818 PKLIOLRVZJABQL-UHFFFAOYSA-N 431.544 2.878 0 1 IFAF CC(C)CS(=O)(=O)N1Cc2ccc(S(=O)(=O)c3ccc4c(c3)OCCO4)cc2C1 95571672 JLKWWVFRSOSWOK-UHFFFAOYSA-N 437.539 2.592 0 1 IFAF COc1ccc(C(=O)OCCCNCCNCCCOC(=O)c2ccc(OC)cc2)cc1 95755462 LXVGMSQJHWTCOI-UHFFFAOYSA-N 444.528 2.677 0 1 IFAF COc1ccc(Cl)cc1Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1 205035113 BCRSYAQVAJYPMI-NSIKDUERSA-N 439.863 2.890 0 1 IFAF O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(C3=CCOCC3)ccc1-2 219826019 AXSHFHKCFCFLPP-LJQANCHMSA-N 445.475 2.884 0 1 IFAF COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]3CC/C(=C\C(=O)OCCN(C)C)[C@@H](C)[C@H]3C(=O)[C@H](O)[C@@H]12 238754523 DFDLSTQZQLKKOB-ASWYCODSSA-N 449.588 2.609 0 1 IFAF CC(=O)O[C@H]1/C=C/[C@H](C)[C@H](/C=C/[C@H](C)C/C=C/[C@@H](C)O)OC(=O)C[C@H](O)CC[C@]1(C)O 238770221 XIRUREUKCUACKM-DGBGXZFGSA-N 438.561 2.837 0 1 IFAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4nc(N)ccc4c3)CC1)C2 261173523 UHEKJWVIASAUTD-UHFFFAOYSA-N 432.528 2.729 0 1 IFAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1ccco1 299880354 MDVNJRWDPPNTBH-NASSWSRMSA-N 444.528 2.611 0 1 IFAF CS(=O)(=O)c1ccc(-c2cnn3ccc(-c4cccc(S(C)(=O)=O)c4)nc23)cc1 473154597 IYOROWVVDLEHNZ-UHFFFAOYSA-N 427.507 2.870 0 1 IFAF COC(=O)c1nnn(-c2c(-c3ccc4c(c3)OCO4)[nH]c3cccc(F)c23)c1C(=O)OC 587636142 RTWJGAGPYZABCO-UHFFFAOYSA-N 438.371 2.857 0 1 IFAF COc1cc2c(cc1OC)C(CO)(CO)N(C(=O)c1ccc(C(F)(F)F)cc1)CC2 962676351 HWESBVAKMHOBAK-UHFFFAOYSA-N 425.403 2.601 0 1 IFAF NC1CN(c2ncc(C(=O)Nc3ccc(OC(F)(F)F)cc3)cc2-c2cncnc2)C1 1772630984 AAJTYVYNIZOVQM-UHFFFAOYSA-N 430.390 2.837 0 1 IFAF CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@H]1c1ccccc1F 1857763779 HKBJCWGADSJMIU-SFHVURJKSA-N 430.505 2.523 0 1 IFAF COC(=O)[C@@H]1C[C@@]23CCCN4CC[C@@]5(c6ccc(O)c(OC)c6N(C(=O)OC)[C@@]15CC2)[C@@H]43 2356631984 UTIOUQOTYHBCTG-CCQWIXIKSA-N 442.512 2.805 0 1 IFAF CC(=O)O[C@H]1C[C@]2(C)[C@H]([C@@H](OC(C)=O)C=C3C(=O)OC[C@]32O)[C@@]2(C)CCCC(C)(C)[C@H]12 59110250 PLZQGNUEUWYONM-VAXCZNHBSA-N 434.529 2.937 0 1 IFAF CC1(C)OC(=O)C=C[C@]12CC[C@@]13C[C@@]4(C)C[C@@H]5C(=O)OC[C@]51[C@@](C)(C[C@H]3[C@@]2(C)O)C4=O 85558299 GBNBQQDHHWSDNM-OBHKZSPISA-N 428.525 2.964 0 1 IFAF COCC(=O)N1CC2(C1)[C@@H](c1ccc(-c3cccc(C)c3)cc1)[C@@H](CO)N2C(=O)C1CC1 95794731 RSWMBKZIDGCISK-VWNXMTODSA-N 434.536 2.586 0 1 IFAF CN(C)C(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1 95798347 XPKHBHSMJCFLDQ-CUWPLCDZSA-N 443.544 2.674 0 1 IFAF O=C(C1CCCC1)N1[C@@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21 95893543 GZHONRAMIWCODT-FDFHNCONSA-N 444.528 2.880 0 1 IFAF C[C@@H](O)CNc1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 114767837 WPHQQXMDMLEWSV-CQSZACIVSA-N 444.499 2.829 0 1 IFAF O=C(Nc1cnc2c(cnn2C2CCOCC2)c1)c1ccc2cc3n(c2n1)CCCNC3=O 117701676 ZDLIZWHPESZXOR-UHFFFAOYSA-N 445.483 2.518 0 1 IFAF O=C(OC1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1)c1ccccc1 201995863 AIQSHIXZYJKNQI-QHCPKHFHSA-N 442.466 2.766 0 1 IFAF C[C@H]1CN(Cc2ccc(F)cc2F)C[C@@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 205433883 WBWZMHGREJELAI-GUYCJALGSA-N 429.471 2.825 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(C(=O)O)c3[nH]2)C(C)C)cc1 586939210 RUIOTWQAQOVSQX-SFHVURJKSA-N 444.513 2.573 0 1 IFAF CC1(C)C=Cc2cc3c(cc2O1)NC(=O)[C@]31C[C@@]23NC(=O)[C@]4(CCCN4C2=O)C[C@@H]3C1(C)C 1857548556 XLSISWUDRYYGNI-JTQLPTLWSA-N 447.535 2.740 0 1 IFAF Cc1ccn(-c2ccc(CN3C[C@@H](C(=O)N[C@H]4CCCC[C@@H]4O)Oc4ccccc43)cn2)n1 1857750767 BVUZWBIRVRRTAC-RRPUWOKSSA-N 447.539 2.763 0 1 IFAF Cc1nnc(C2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)n1-c1ccccc1 1857775192 JBKVVHIFLKMYPA-UHFFFAOYSA-N 426.498 2.873 0 1 IFAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1cc(F)cc(F)c1 198623471 WBRMKEMLQVGTFE-LEWJYISDSA-N 441.478 2.877 0 3 IFAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N(C)C)c(OC)c1OC 4076820 HMRUVHPRUVNLIJ-UYAOXDASSA-N 427.501 2.958 0 1 IFAF C/C=C/[C@@H](CC(=O)O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 13438576 UDROVIMBUDJOKK-GBJFIMJBSA-N 435.329 2.682 0 1 IFAF Nc1nc(N2CCN(Cc3c(F)ccc(Cl)c3F)CC2)nc2nc(-c3ccco3)nn12 13581767 VPFOVIBDUUROOS-UHFFFAOYSA-N 446.849 2.615 0 1 IFAF CN(NS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1 26273065 HDIAVUGVXSGURN-UHFFFAOYSA-N 439.740 2.617 0 1 IFAF NS(=O)(=O)c1cscc1C(=O)NCCCOc1cccc(CN2CCCCC2)c1 29254554 YKGBAFCVIYJBJE-UHFFFAOYSA-N 437.587 2.580 0 1 IFAF O=C(N[C@H](Cc1ccccc1)C(=O)N1CCNCC1)c1csc(Nc2ccccc2)n1 82080957 LUXSEDRHYHUSGW-LJQANCHMSA-N 435.553 2.660 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)NC[C@@H]1C 95688272 VZUNZOIZJCTHIO-IXFSTUDKSA-N 439.556 2.961 0 1 IFAF Cc1ccc2nc(NC(=O)N3CCN(c4ncc([C@@H](O)CO)cc4F)C[C@H]3C)sc2c1 219085052 MOYYIRTYGZTKTA-DYVFJYSZSA-N 445.520 2.907 0 1 IFAF COc1cc(N)c(I)cc1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587179510 YVIUUUYQMUJCDX-UHFFFAOYSA-N 445.238 2.672 0 1 IFAF O=C(O)c1nn(Cc2nc3cc(C(F)(F)F)cnc3[nH]2)cc1I 587185319 KQWQMWLZSURCKI-UHFFFAOYSA-N 437.119 2.524 0 1 IFAF COc1cc2c3c(c1)O[C@@]1(c4c(O)cc(O)cc4O[C@]1(O)Cc1ccc(O)cc1)[C@@H](C2)C3=O 587448024 BAEJEYFMZXLISK-XNWMQKSCSA-N 448.427 2.779 0 1 IFAF CCOC(=O)CN(C)c1ncc([C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587569493 GDIZFMKIKSXFTG-KNQAVFIVSA-N 435.436 2.884 0 1 IFAF CCc1ccc([C@@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cn1 963689103 YHVMKKQJRRKJSW-KMDXXIMOSA-N 445.519 2.847 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@H]3CN(C)CCc2ccccn2)cc1 2356495435 SAKOXCJNZNGGGA-XPNTWCBSSA-N 442.629 2.553 0 1 IFAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)NCCN1CCOCC1 4152427 OKQPRWQGBMMDGO-TZIWHRDSSA-N 429.542 2.687 0 1 IFAF CCc1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCC(C)(C)N(C)C)cs1 82074646 ALQGOFZRLCBKME-KRWDZBQOSA-N 433.574 2.904 0 1 IFAF CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(C(F)(F)F)nc3)C2)CC1 95594475 GRLHAVISXZHNTO-OAHLLOKOSA-N 428.455 2.916 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)C 95856154 MWCQOQYATDENRI-DEYYWGMASA-N 445.482 2.749 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@@H]1CO2 95892375 KICHFZXSYRHWSE-HFSMHLIXSA-N 443.544 2.722 0 1 IFAF CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1 95899954 PGJKECYRVVETJP-HOQQESESSA-N 425.485 2.803 0 1 IFAF COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2ccc(Cl)cc21 299865893 OGYMPWVOEIVPSC-UHFFFAOYSA-N 437.887 2.665 0 1 IFAF CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587760160 IXXDWPPTQHLRPM-MJLGCCKJSA-N 427.314 2.748 0 1 IFAF CCOc1cc([C@@H]2NCCc3cc4cccc(OC)c4nc32)ccc1OCc1nnnn1C 963047343 NRBLCVUNASSISJ-QHCPKHFHSA-N 446.511 2.980 0 1 IFAF C[C@]1(O)CCN(C(=O)N2CCOCC2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 2356288347 BCGQRCXAXNKMIN-IPJJNNNSSA-N 447.532 2.636 0 1 IFAF CC=C(C)C(=O)O[C@H](C)[C@@H]1CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C 2356466625 NVGOQZSLHLXOFV-CMGWJETQSA-N 448.600 2.881 0 1 IFAF O=C(NCCCN1CCN(c2ccccc2F)CC1)[C@@H]1CCC(=O)N1C1CCCCC1 4057254 QISVYEFPPSJAGV-QFIPXVFZSA-N 430.568 2.778 0 3 IFAF COc1ccc([C@@H]2[C@@H](C(=O)N3CCOCC3)CC(=O)N2C(=O)/C=C/c2ccccc2)cc1 206025053 ZDNYZVVYASDGID-VXSCLSAESA-N 434.492 2.684 0 3 IFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1OC 4049002 QJHOJMCVAAMFHG-ZRCAFCQKSA-N 441.528 2.871 0 1 IFAF CC(=O)N1CSC[C@H]1C(=O)N/C(=C\c1ccc(OCc2ccccc2)cc1)C(=O)O 13488050 ILRYTHRHHMWEFM-FJZBCQJGSA-N 426.494 2.729 0 1 IFAF C[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(-c3cccc(F)c3)c(=O)[nH]c2c1 28640192 JPYDCEJGEOWYLZ-MRXNPFEDSA-N 438.503 2.812 0 1 IFAF CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C4CC4)n[nH]c3c2)c1 68206493 OXWUJGZFQZCUPU-FQEVSTJZSA-N 430.530 2.514 0 1 IFAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]1C 95689841 FNRFWBTYLPGHMZ-XFQAVAEZSA-N 445.560 2.778 0 1 IFAF O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1)c1ccc2c(c1)OCO2 101031436 MFTXDPOTERBYOR-ROUUACIJSA-N 433.416 2.911 0 1 IFAF Cc1c(C(=O)NC[C@H]2CNCCO2)sc2ncnc(Nc3cccnc3OC(C)C)c12 118816955 CUZBRPWUUTUFOT-CQSZACIVSA-N 442.545 2.644 0 1 IFAF Cc1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccc(OC(F)F)cn3)nn(C)c2=O)n(C)n1 217652488 JHGXOFJWMJMEFX-CJNGLKHVSA-N 446.458 2.613 0 1 IFAF O=C(O)c1cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2cc1F 586942620 NXILSZRAOLEKGP-UHFFFAOYSA-N 434.268 2.703 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 586945224 DGZLODTXQJVOIK-NSHDSACASA-N 441.435 2.756 0 1 IFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccnc(Cl)c4[nH]3)c2c1)N1CCOCC1 586956489 BPGYKOYMUHFHBA-UHFFFAOYSA-N 445.888 2.553 0 1 IFAF CSc1ccc2[nH]c(-c3ccc(S(=O)(=O)N4CCN(C(C)=O)CC4)cc3)nc2c1 586957331 YVKCEBAXSCYDMF-UHFFFAOYSA-N 430.555 2.805 0 1 IFAF COC(=O)C(=O)C[C@]1(c2cn(C)nc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587753702 BNWKKIKXJBVXAM-OVWNDWIMSA-N 438.297 2.540 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](C)(C2C(=O)CC(C)(C(=O)O)CC2=O)N1 587827028 MSSBDERHNVFKPU-QFYHUSOBSA-N 426.282 2.977 0 1 IFAF CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C1CCCCC1 1857551010 GUEMGVWYVLHLBC-UHFFFAOYSA-N 436.983 2.624 0 1 IFAF CN1C(=O)S/C(=C\c2cc(OCc3cnc(O)nc3)c(O)cc2Br)C1=O 1857581975 HLXIIISJSXMKFF-DXNYSGJVSA-N 438.259 2.895 0 1 IFAF COC(=O)[C@@H]1CCC(=O)N1[C@@H](c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1 1645064 QAKWKFBDSZKEDA-UWJYYQICSA-N 429.469 2.974 0 3 IFAF Cc1cc(C)cc(CC(=O)N2CC[C@]2(C)C(=O)NS(=O)(=O)c2ccccc2Cl)c1 61906989 PJLRZUCKDKXLBN-OAQYLSRUSA-N 434.945 2.995 0 3 IFAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@@H](C)O)N(C(=O)c2c(-c3ccccc3)noc2C)C1 4612110 OZEYTLZHQSBJGI-LZQZEXGQSA-N 429.517 2.547 0 1 IFAF COCCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@@H](C)N2C1=O 15959193 DWAPMTSAHUFLLD-JLTOFOAXSA-N 432.480 2.999 0 1 IFAF biogenic CN(c1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1)S(C)(=O)=O 34393201 BXRRWRIPASPDBG-INIZCTEOSA-N 447.384 2.961 0 1 IFAF CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@@H]4O[C@@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31 40404966 UPNPHDYOBCYLCB-DCMQJKHPSA-N 438.561 2.746 0 1 IFAF CC(C)CC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 72181108 GATZHXQVPJMCNE-LJYZBVLISA-N 425.525 2.771 0 1 IFAF O=C(Nc1ccccc1)N1CC[C@]2(OCCN2S(=O)(=O)c2ccccc2)C(F)(F)C1 73140861 APTFLOPURRQKRQ-FQEVSTJZSA-N 437.468 2.977 0 1 IFAF OCc1cc([C@H](O)CNCCc2ccc(NC[C@@H](O)c3ccc(O)cc3)cc2)ccc1O 73240799 WGPSKNWYOMXLRR-JWQCQUIFSA-N 438.524 2.601 0 1 IFAF Cc1ccc(Nc2nc3cc(C(=O)N[C@@H](C)C(N)=O)ccc3n2CCCO)cc1Cl 82191189 KWJBQLPOPSPRHR-ZDUSSCGKSA-N 429.908 2.728 0 1 IFAF Cc1cc2c(cc1Cl)NC(=O)[C@@]2(NC(=O)CN1CCN(C)CC1)c1ccc(Cl)cc1 95552066 BTLACWYZZAXEDN-JOCHJYFZSA-N 447.366 2.861 0 1 IFAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(F)cc1 95797116 CVUNABHMWBLLPR-PWIZWCRZSA-N 433.455 2.701 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95860353 KNOZLDDBSFHVTH-WIEQDCTASA-N 444.507 2.909 0 1 IFAF O=c1c(NC(CO)CO)nc2ccccc2n1C1CCN(C2CCCCCCC2)CC1 114765011 CRAYDLZNZPCOJL-UHFFFAOYSA-N 428.577 2.911 0 1 IFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC(N)CC3)cc2F)cn1 212135712 RUWYQKWRHUKUOK-UHFFFAOYSA-N 427.505 2.644 0 1 IFAF Cc1nn(C)cc1[C@]1(CN2CCOCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587759084 RZANTLJJFISZGQ-RNODOKPDSA-N 437.357 2.740 0 1 IFAF CN1C(=O)C[C@@H]2CN[C@](C)(C3=C4CO[C@@H](c5ccccc5)OC[C@@H]4ON3)c3cccc1c32 963031858 RQEJJNVIFHFMPZ-KZGLGCOKSA-N 433.508 2.858 0 1 IFAF O=Cc1nc2c(cc1CO)CCCN2C(=O)Nc1cc(O[C@H]2CCOC2)c(Cl)cn1 1772603755 PATWCTVHULPARG-AWEZNQCLSA-N 432.864 2.587 0 1 IFAF COc1cc(C)nc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)c(N)c12 1857583137 PYROAPFNWWBTDK-UHFFFAOYSA-N 425.558 2.578 0 1 IFAF NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CCO)cs1 1857585753 AIEDLDYFKFLMCU-OAHLLOKOSA-N 425.436 2.517 0 1 IFAF COC(=O)Cc1ccc(OC[C@@H](O)CN2CCN(c3ccc(C)c(Cl)c3)CC2)cc1 1857646232 UGTSRHMNVNUCLO-FQEVSTJZSA-N 432.948 2.926 0 1 IFAF CC(C)(O)CN=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=N[C@H]2CCC(F)(F)C2)[nH]1 1857765047 BBXPSOCEABWQQG-JTQLQIEISA-N 432.397 2.579 0 1 IFAF CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@]2(C)[C@@H]3CCc4cocc4[C@]3(CO)CC[C@@H]2[C@@]1(C)CO 2356802569 SKESQOFUIMCLNZ-LEDPETEASA-N 434.529 2.754 0 1 IFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=S)NC)CC(C)(C)O2 760365 YDBZZRSECSYWPW-SCTDSRPQSA-N 449.617 2.775 0 1 IFAF CC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 760382 QCTMDRRZRXAZFS-CTNGQTDRSA-N 430.545 2.913 0 1 IFAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)Cc2ccccc2OC)C1 4545996 WLYAFOIVTJHWLO-ZIBCJSCZSA-N 434.577 2.547 0 1 IFAF COC(=O)[C@@H](Cc1ccc2c(c1)OCO2)[C@H](Cc1cc(OC)c2c(c1)OCO2)C(=O)OC 15268416 KTVCMDZMYIVGEN-HOTGVXAUSA-N 444.436 2.516 0 1 IFAF biogenic COc1cc(N2CCNC(=O)C2)ccc1-c1nc2c(C)nn(C3CCCCC3)c(=O)c2[nH]1 95556231 FUGCHDYJBSEBEZ-UHFFFAOYSA-N 436.516 2.545 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2 95726143 GHPDCTDSYMTGDH-NDQZOHTESA-N 438.528 2.502 0 1 IFAF COc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5cccnc5)CC(=O)N4[C@H]3CO)cc2)c1 95795221 REQXYHQUJXPQQP-GIFXNVAJSA-N 443.503 2.569 0 1 IFAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1 95888049 NOJSEWJLKXFTPT-YFVAEKQCSA-N 443.544 2.722 0 1 IFAF COc1ccc(-n2nc(CCC(=O)N3CCOCC3)cc2-c2ccc(Cl)cc2)nn1 96928100 WLJONGMMPQAIKJ-UHFFFAOYSA-N 427.892 2.783 0 1 IFAF Ic1cccc(CN[C@H]2[C@H]3[C@H]4[C@@H]5[C@@H]6C[C@H]4[C@@H]2[C@H]6C2(OCCO2)[C@H]53)c1 101263644 MUPHFIXXGVFOQG-OOXLKWQUSA-N 435.305 2.880 0 1 IFAF COc1ccc(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c(-c2ncccn2)c1 167123046 DZNAVJDHQCRPQG-HDICACEKSA-N 430.512 2.767 0 1 IFAF C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1Cl 205046351 QBYHDBHMDWJNMS-SOOGHKCXSA-N 438.879 2.705 0 1 IFAF COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 299818849 AVDPZTAJYKVDBQ-QGZVFWFLSA-N 449.511 2.684 0 1 IFAF COC(=O)[C@]1(CC(=O)c2ccco2)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707102 OECZZFCWVRORCI-SCLBCKFNSA-N 429.322 2.678 0 1 IFAF COC[C@@H]1CCCN1Cc1nc(C2(O)CCN(C(=O)NCc3ccccc3)CC2)cs1 2356290159 KQAWVKXBGFMFHP-IBGZPJMESA-N 444.601 2.947 0 1 IFAF O=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NC[C@H]1COCCO1 8912134 SJBCPUOCWWENOP-FQEVSTJZSA-N 426.542 2.818 0 1 IFAF C[C@@H](Cc1ccc2c(c1)OS(=O)(=O)O2)[C@H](C)Cc1ccc2c(c1)OS(=O)(=O)O2 43076615 MUWQYZCMBMBTKC-TXEJJXNPSA-N 426.468 2.776 0 1 IFAF COc1ccc(-c2cccc3c2CCN(S(=O)(=O)Nc2ncns2)C3)c(OC)c1 146938879 UUQWTXGNMVMFDZ-UHFFFAOYSA-N 432.527 2.937 0 1 IFAF Ic1cccc(CN[C@H]2[C@@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3C3(OCCO3)[C@H]6[C@@H]52)c1 169295160 MUPHFIXXGVFOQG-DDLXHHJPSA-N 435.305 2.880 0 1 IFAF O=Cn1ccnc1N(CCCn1c(O)c2n(c1=O)Cc1ccccc1C2)Cc1ccccc1 169718925 CBZIQUASHSQISC-UHFFFAOYSA-N 443.507 2.640 0 1 IFAF CC1CCC(NS(=O)(=O)Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CC1 586952011 AHUOUAJNWLFZMA-UHFFFAOYSA-N 430.534 2.620 0 1 IFAF CC(=O)N[C@H](CSCc1ccccc1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586974956 ZCRHPLRDTJACDI-LJQANCHMSA-N 432.571 2.924 0 1 IFAF Cc1nn(C)c2sc(C(=O)N[C@@H](C)c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)cc12 587038317 QLLKCGXIIVERIY-NSHDSACASA-N 446.558 2.561 0 1 IFAF Cc1csc([C@@](O)(Cc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)C(F)(F)F)n1 587094094 JQWWCTQTFAVRFB-HNNXBMFYSA-N 434.465 2.571 0 1 IFAF CC[C@@H](c1nc2ccc(-n3cnnn3)cc2[nH]1)n1cc(I)c(C)n1 587185064 PFIKOYGZQFJPHY-AWEZNQCLSA-N 434.245 2.648 0 1 IFAF CCOC(=O)CCOCCCOCCc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1 587568112 KZNWKIVYLWZANY-UHFFFAOYSA-N 443.504 2.541 0 1 IFAF CN1CCN(S(=O)(=O)c2ccc(C(=O)n3nc4cc3Oc3ccc(F)cc3-4)cc2)CC1 587876925 YDTDMIJJNLEGAO-UHFFFAOYSA-N 442.472 2.420 0 1 IFAF CNC(=O)c1ccccc1N=c1[nH]c(Nc2ccc(N3CCOCC3)cc2)ncc1OC 1857559256 MJESVESDMFVNSZ-UHFFFAOYSA-N 434.500 2.591 0 1 IFAF COCC(=O)N[C@@H]1[C@@H](c2ccccc2)N(C(=O)Nc2ccc(OC)cc2)CC[C@@]1(C)O 2356356020 XXEDEBYPUYCIRT-MQSCRBSSSA-N 427.501 2.556 0 1 IFAF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)[C@H](OC(C)=O)[C@H](O)[C@@H]3[C@H](C)c4ccoc4C[C@H]3[C@@]12C 2356506860 QLAJOCWFNJFMSZ-OOVYDJDBSA-N 434.529 2.967 0 1 IFAF COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]41)CC[C@H]1CN4C[C@H](C)[C@H](C[C@@H](O)[C@@]12COC(C)=O)[C@H]43 2356857045 SGBDRJVGMPDBGK-OWHJCYJBSA-N 429.557 2.547 0 1 IFAF O=C([C@@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC(N2CCCCC2)CC1 2498504 ZAHQLEKRMKVYGW-QGZVFWFLSA-N 425.620 2.626 0 3 IFAF aggregator O=C(N[C@H]1CCCc2ccccc21)c1ccc(CNc2c(N3CCOCC3)c(=O)c2=O)cc1 100446110 TUUNLUNWLLCMGW-NRFANRHFSA-N 445.519 2.539 0 3 IFAF CN1CCN(CNC(=O)c2n[nH]c3c2C[C@H]2[C@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]32C)CC1 28528606 RKHKHZBNBPXUKB-SNLAVWLJSA-N 449.599 2.620 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C(=O)OCCN(C)C)C(C)C)cs2)c1 82082593 QIEHWVRMCCSBGU-SFHVURJKSA-N 435.546 2.687 0 1 IFAF COc1ccc(OC)c(CCNc2nc(N3CCN(c4ncccn4)CC3)ncc2C)c1 82212960 JQBOQMXETJVYFZ-UHFFFAOYSA-N 435.532 2.573 0 1 IFAF Cc1ccc(N2CCN(CCC(=O)N3c4ccccc4C[C@@H]3C(=O)N(C)C)CC2)c(C)c1 84724665 SXOCYRUBUXCPRX-XMMPIXPASA-N 434.584 2.862 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@H]1CN(C)C 95852521 VXFJIZOVTNBNAE-HOIFWPIMSA-N 446.592 2.923 0 1 IFAF C[C@@H](Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299830901 ZCIKFKXYSZCGTE-OAHLLOKOSA-N 439.491 2.545 0 1 IFAF O=C(O)Cn1nc(-c2ccccc2)n(Cc2ccccc2S(=O)(=O)c2ccccc2)c1=O 653723617 ONZGSMZIKZSRCL-UHFFFAOYSA-N 449.488 2.678 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2ccccc2C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962957643 CDYHWQYNXCJLAC-VFNWGFHPSA-N 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COc1ncnc2c1ncn2CCn1cc(NC(=O)c2ncoc2-c2cccc(C)c2)cn1 1772600577 JTIUQRZSRAYJBH-UHFFFAOYSA-N 444.455 2.947 0 1 IFAF COc1ccc(CCCCC(=O)C(=O)N[C@H](C(=O)NCC(=O)OC(C)(C)C)C(C)C)cc1 1772623017 QSSOAPVYSXQGOR-NRFANRHFSA-N 448.560 2.576 0 1 IFAF CCOC(=O)C1=C(CSC(=S)N2CCOCC2)N(C)C(=O)N[C@H]1c1ccccc1 1857770040 LNFMHNFWDBCYIB-KRWDZBQOSA-N 435.571 2.550 0 1 IFAF COc1cccc(CN[C@@H]2CCC[C@H](C(=O)N(C)Cc3cccnc3)CC(=O)N(C)C2)c1 2356300855 YTHNLFPMVDCFMS-FCHUYYIVSA-N 438.572 2.856 0 1 IFAF COc1ccc(CN[C@@H]2C[C@H](O)[C@H](CO)[C@H]2Cc2ccnc(COc3ccccc3)n2)cc1 2356388421 DTSGBIQJMCRZSB-VPBXCIAMSA-N 449.551 2.754 0 1 IFAF CC(C)c1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)Nc4ccccc4)[C@H]32)cc1 2356866041 WNTLTYDTXUVOEF-YMQHIKHWSA-N 425.554 2.622 0 1 IFAF CCOc1cc(C)c(C[C@@H](N)C(=O)N[C@H](C)C(=O)NCCCc2ccccc2)c(C)c1 13735514 UKGDJNNFSQINRB-AUSIDOKSSA-N 425.573 2.826 0 1 IFAF COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C(N)=O)cc23)cc1Cl 13834387 NBVONBMPTXCWJE-UHFFFAOYSA-N 441.919 2.964 0 1 IFAF O=C(Nc1ccncc1)[C@@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1 16051895 ADRNPUSZBRQDBG-KRWDZBQOSA-N 425.495 2.745 0 1 IFAF in-vivo O=C1NCCc2c1ccc1[nH]cc(CCNC(=O)N3CCCN(Cc4ccccc4)CC3)c21 43080081 RVBSZVJPQWPDBW-UHFFFAOYSA-N 445.567 2.914 0 1 IFAF O=C(CN1CCOCC1)N1CCC(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166968685 CYSIRVPKZJFGRD-UHFFFAOYSA-N 449.555 2.668 0 1 IFAF O=C(N[C@H](CO)c1ccc(Cl)c(F)c1)N1CCc2cnc(NC3CCOCC3)nc2C1 169331847 OJRJASQFNLOAKZ-LJQANCHMSA-N 449.914 2.661 0 1 IFAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cccc(I)c2[nH]1 586945270 CHQZNKPNCYBYPF-UHFFFAOYSA-N 431.255 2.785 0 1 IFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(F)cc4[nH]3)c2c1)N1CCOCC1 586961943 UKEKWEIAWLRSSZ-UHFFFAOYSA-N 428.445 2.644 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2cn(C)nc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587759476 UFJZDVSZZALVSD-DGIBIBHMSA-N 438.297 2.540 0 1 IFAF COC(=O)[C@H](C(C)=O)[C@@]1(C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962622261 CKHXQEYAAXSPKT-IUKKYPGJSA-N 447.484 2.729 0 1 IFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)C[C@@H]1c1ccc(F)cc1 1772620942 KZPXERAOVZJKLK-LJQANCHMSA-N 435.496 2.575 0 1 IFAF Cc1c(C(=O)N2C[C@H]3CCC[C@@H](C2)C3=CC(F)(F)F)cnn1-c1nc(=O)c2cccn2[nH]1 1857612494 SHYISLLFRSSJFM-OKILXGFUSA-N 446.433 2.878 0 1 IFAF CN1CCN(C(=O)C2=C[C@@H](c3ccc(C(F)(F)F)cc3)C[C@@H](OCCCCO)O2)CC1 13656892 LGXJRNOXOGGYME-XLIONFOSSA-N 442.478 2.982 0 3 IFAF CCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccc(OC)c(F)c2)n(CC)c1=O 13860295 GNRVXAHTANFKEJ-UHFFFAOYSA-N 429.496 2.950 0 1 IFAF COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCS(=O)(=O)CC4)ccc32)cc1 28818062 JXLGDCHDFPYUFA-DEOSSOPVSA-N 444.597 2.772 0 1 IFAF CC(C)CCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(N)=O 29401684 KYDXAOFKIPDVIS-DHIUTWEWSA-N 448.567 2.844 0 1 IFAF CC(C)(C)CNC(=O)COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1 29467174 ORAUEOLWORHFDT-LJQANCHMSA-N 430.545 2.636 0 1 IFAF COc1cc(C)c(Cc2ccc(C(C)C)cc2)cc1[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O 49073471 HTWHMNISZAPAQO-SJSRKZJXSA-N 432.582 2.949 0 1 IFAF CN(CCCCOc1cccc(N)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 49112867 OUHIYTOGAIRJKT-JOCHJYFZSA-N 431.487 2.817 0 1 IFAF Cc1c(N2CCC3=C(C2)[C@@H](O)CCS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 49777146 BQFJLYPOUZVCLX-KRWDZBQOSA-N 427.526 2.887 0 1 IFAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCC(C)(C)N(C)C 82082516 ONSNYOLEEWGHAK-SFHVURJKSA-N 431.489 2.708 0 1 IFAF CC1(C)OC(=O)C=C[C@]12CC[C@@]13C[C@@]4(C)C[C@H]5C(=O)OC[C@]51[C@@](C)(C[C@H]3[C@@]2(C)O)C4=O 85558296 GBNBQQDHHWSDNM-WKODVQMHSA-N 428.525 2.964 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO 95675402 BCMJULRZXHZHRC-HOQQESESSA-N 441.528 2.993 0 1 IFAF CCCNC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95732029 FYPIPCFJMPJNQJ-CBGDNZLLSA-N 444.576 2.920 0 1 IFAF Cc1cccc(-c2[nH]c(CNc3ccc(C(N)=O)cc3)nc2C2=C[C@H]3NC=CN[C@H]3C=C2)n1 100096406 OQGQQFZJUWLMHH-PZJWPPBQSA-N 439.523 2.846 0 1 IFAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1ccco1 101033598 LYKZONDPXOZCQO-UHFFFAOYSA-N 436.449 2.605 0 1 IFAF COc1ccc(OC[C@H](O)CCCN(CCCCCCC(=O)O)S(C)(=O)=O)cc1 139919434 ZIJBTMTUCRKRQL-QGZVFWFLSA-N 431.551 2.512 0 1 IFAF CN(C)CCN1C(=O)[C@@H](CCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 169319121 NTEWZTVLHAOXJE-QHCPKHFHSA-N 434.584 2.996 0 1 IFAF CC[C@H]1CCCNC(=O)[C@@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]2O)CC[C@H](C)CCC1 238742554 WZHRZOAOWSWFFT-ZEQQYQOXSA-N 442.641 2.585 0 1 IFAF COc1cc2c3c(c1)O[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1cnn(C)c1)[C@@H](C2)C3=O 587433635 ZZIVIBSVTASPJR-LDBYXDLTSA-N 427.501 2.928 0 1 IFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc1)[C@@H](C2)C3=O 587450077 RPANAHFXNRIZIY-BTCOZLQPSA-N 443.521 2.815 0 1 IFAF CCn1cc([C@]2(CN3CCOCC3)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587763933 NLGFLGHGDDUGTN-VLIAUNLRSA-N 437.357 2.915 0 1 IFAF COc1ccc(C[C@@]2(C(=O)O)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962705649 OCYREHLJVJLKSG-VQIMIIECSA-N 427.350 2.975 0 1 IFAF COc1cccc(C(=O)NC[C@H](c2cnc(C(F)(F)F)nc2)N2CCOCC2)c1Cl 1772592351 BRZZLTSOFZVPIC-CQSZACIVSA-N 444.841 2.961 0 1 IFAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@@H](CO)c1cnn(C)c1 1772606021 KTQODTACTQBGEI-SFHVURJKSA-N 441.438 2.697 0 1 IFAF CN1CCC(Cn2nc(-c3ccc4cc(OCCO)ccc4c3)c3c(N)ncnc32)CC1 1857563323 OXQCNDDWRHBCGM-UHFFFAOYSA-N 432.528 2.942 0 1 IFAF CCOC(=O)C1=C(N)Oc2cc3c(cc2[C@@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 1857655721 WDBRKSHZKKDHSH-SFHVURJKSA-N 429.425 2.699 0 1 IFAF COc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN(C)c2ccccc2)cc1 2356553438 ZMNPQXHWFOGHGG-DYXWJJEUSA-N 429.586 2.820 0 1 IFAF CCO[C@]12C[C@@H]3[C@H](CC[C@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@]34C)[C@@](C)(O)C1=CC(=O)O2 2356610526 NZODKLNVRDZHSD-VGRICIGBSA-N 436.545 2.872 0 1 IFAF C[C@@H]1C[C@@H](C)CN(CCCNC(=O)Cn2cnc3onc(-c4ccc(F)cc4)c3c2=O)C1 20574329 SGYFSWGDKIJNOE-HZPDHXFCSA-N 441.507 2.675 0 1 IFAF COc1ccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)cc1 25963811 SXZDDXORUMVOLG-RMKNXTFCSA-N 449.511 2.600 0 1 IFAF CCOC(=O)C=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 95581981 DBKRTDYEMSKJDD-KRWDZBQOSA-N 429.452 2.532 0 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435.568 2.651 0 1 IFAF Cc1cncc(-n2c([C@H](C)Nc3nc(N)nc(N)c3C#N)nc3cccc(Cl)c3c2=O)c1 220889130 WTCZYNCTXPAFBK-NSHDSACASA-N 447.890 2.742 0 1 IFAF O=C1CCCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@@H]2CO1 254043059 HPBDTHQQVNSAAJ-FGZHOGPDSA-N 442.556 2.678 0 1 IFAF CCn1c(/C=C2\SC(=O)N(CC(=O)N3C[C@@H](C)O[C@H](C)C3)C2=O)nc2ccccc21 1772606976 PVMMYAYGQKVBGC-UROMVJDCSA-N 428.514 2.728 0 1 IFAF COC(=O)C1=CO[C@H](C)[C@H]2CNCCc3c([nH]c4cc(OC)c(OC)cc34)C(=O)C[C@H]12 2356398840 FGMDNSOIDGMRBU-IVMMDQJWSA-N 428.485 2.612 0 1 IFAF COCCNC(=O)[C@H]1CCC[C@H](NCc2ccc(C(F)(F)F)cc2)CN(C)C(=O)C1 2356561032 NIWMGOMSFKOELY-WMZOPIPTSA-N 429.483 2.575 0 1 IFAF CC=C(C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)[C@@H]1C(=O)N[C@@H](C[C@](C)(O)C(=O)O)C1=O 2356834310 KASADWGTDVLAFV-PGZFUFRBSA-N 445.556 2.532 0 1 IFAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@H]1c1cc(C(=O)N2CCOCC2)no1 61927514 PUEPRUULMINJND-INIZCTEOSA-N 429.521 2.545 0 3 IFAF COc1cc(O)c([C@]2(O)c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)c(O)c1C(C)=O 15217321 PPECOLGTSOQCTL-DEOSSOPVSA-N 436.416 2.857 0 1 IFAF biogenic O=C(NCc1cccc(F)c1)c1nc(N2CCCCS2(=O)=O)c2ccccc2c1O 73141197 PQNCAUDNKBPRMY-UHFFFAOYSA-N 429.473 2.940 0 1 IFAF O=C(CCc1cccnc1)Nc1c2n(c(=O)n(Cc3cccc4ccccc34)c1=O)CCN2 82204760 QJRVQNCSINFERT-UHFFFAOYSA-N 441.491 2.603 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO2 95689814 ADNFOFPYARHFIV-VWKPWSFCSA-N 433.549 2.778 0 1 IFAF COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95714536 IHCNHOZBELGNPI-PNLZDCPESA-N 448.585 2.692 0 1 IFAF CCCNC(=O)N(C)C[C@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95731917 FYPIPCFJMPJNQJ-LLGFUMIMSA-N 444.576 2.920 0 1 IFAF Cc1c(N2CCN(C)CC2)c(=O)oc2cc(O)cc(OCCCNC(=O)OC(C)(C)C)c12 96914050 AGEQUTOJAWIVGL-UHFFFAOYSA-N 447.532 2.852 0 1 IFAF COc1cccc(CO)c1C(=O)N1CC[C@H]2CN(c3nccc(-c4ccccc4)n3)[C@@H]2C1 169701341 IQJHFJJBRFMCMC-GHTZIAJQSA-N 430.508 2.995 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2cc(-c3ccc(F)cn3)cn2)c1 210575883 GEFBDVVSBPPDRP-QFIPXVFZSA-N 447.474 2.862 0 1 IFAF COc1cc(-c2nnc(SCC(=O)c3ccc(F)c(F)c3)n2N)cc(OC)c1OC 653857523 PBIDAGKMIJRQBU-UHFFFAOYSA-N 436.440 2.938 0 1 IFAF CN1c2ccccc2[C@@]2(NCCc3ccc(O)cc32)[C@@H](C(=O)Nc2ccccc2)S1(=O)=O 963341678 OOPNWBYTXKOJCQ-VWNXMTODSA-N 449.532 2.568 0 1 IFAF O=c1c2ccccc2ccn1C[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 1857653265 KUDLJVJUKYIRFK-INIZCTEOSA-N 426.494 2.831 0 1 IFAF COc1ccc(-c2noc([C@@H](C)O)c2C(=O)N2CCN(c3ccccn3)CC2)cc1OC 2356303191 MXDKTJHCVDJPIP-OAHLLOKOSA-N 438.484 2.770 0 1 IFAF Cc1ccc(CN2CCC[C@H]2c2nc(C3=C[C](N4CCC(C(N)=O)CC4)NC=C3)no2)cc1 2356867202 FBRFKFFTDFWEEJ-NRFANRHFSA-N 447.563 2.902 0 1 IFAF COc1ccc(C(=O)O[C@H]2CCN3C[C@@H]4C[C@@H](CN5C(=O)CCC[C@H]45)[C@@H]3C2)cc1OC 14487439 NSCGXCFTTLNOMA-FSGKZVOOSA-N 428.529 2.724 0 1 IFAF O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3cccc(Cl)c3)C2=O)c2cc(Cl)ccc21 14976636 PTGHDUZXAIHWGN-HXUWFJFHSA-N 433.247 2.622 0 1 IFAF COCCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2OC)C1=O 15954785 ORWVEHQFKJGYIK-HYBUGGRVSA-N 433.508 2.898 0 1 IFAF biogenic O=C([C@H]1C[C@H](Oc2cccc(F)c2)CN1C(=O)C1CC1)N1CCCN(C2CCC2)CC1 49783698 FNAOEBMIWVMNPQ-FCHUYYIVSA-N 429.536 2.671 0 1 IFAF COc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cn1 68245991 CWBIOTBDHJUHCV-UHFFFAOYSA-N 428.452 2.997 0 1 IFAF Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)N[C@H](CCc4ccccc4)C(=O)O)c3)cc21 73310734 RRRCPTXVLMYSGV-LJQANCHMSA-N 430.464 2.744 0 1 IFAF C=CC(=O)N[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)C1 95575492 RUXONRXGJGKSCU-IBGZPJMESA-N 443.525 2.891 0 1 IFAF O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(F)cc1 95668366 CVUNABHMWBLLPR-FFZOFVMBSA-N 433.455 2.701 0 1 IFAF O=C1CN(S(=O)(=O)c2cc3ccccc3s2)CCN1Cc1cc2c[nH]ccc-2n1 100935030 SJGICBJBDPMKDN-UHFFFAOYSA-N 426.523 2.762 0 1 IFAF Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Nc3ccc(N4CCOCC4)cc3)n2)n[nH]1 169312523 KWXSJRRBFUMJAN-UHFFFAOYSA-N 449.563 2.584 0 1 IFAF NC[C@H](c1ccc(Cl)nc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 217943368 HRDNQTRURDVWED-QGZVFWFLSA-N 427.915 2.735 0 1 IFAF CC(C)(C)OC(=O)N[C@H](CCC(=O)OCc1ccccc1)c1nc2c(O)nc(N)nc2[nH]1 587220215 QSXLGTMYDNFNFA-CYBMUJFWSA-N 442.476 2.730 0 1 IFAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3CCCC[C@@H]3C(=O)NCCOC)[nH]c2c1 587229733 CASSMSVZWWXFNP-SJORKVTESA-N 436.578 2.630 0 1 IFAF CCN(CC)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(N)=O)cn3)c2)cc1 1857619299 GEFPLOCUJFHQAJ-UHFFFAOYSA-N 425.514 2.522 0 1 IFAF CCN1CCN(c2c(F)cc3c(c2OC)N(Cc2ccccc2)C[C@@H](C(=O)O)C3=O)CC1 1857638018 AFQQOVMPARSLOH-GOSISDBHSA-N 441.503 2.880 0 1 IFAF C[C@]1(O)CCN(C(=O)C2CCOCC2)[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 2356298060 PUBCOEIXDTVKHU-JTAQYXEDSA-N 428.554 2.998 0 1 IFAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3Cl)[C@@H](O)[C@H]2O1)NCc1ccc(F)cc1 2356754691 RHKFLXSBHKASJB-OBFXIHLUSA-N 448.922 2.561 0 1 IFAF COc1ccc(-n2c(SCC(=O)NCc3cccs3)nc3[nH]ncc3c2=O)cc1 9490232 GKGHCXRASJTCDQ-UHFFFAOYSA-N 427.511 2.587 0 3 IFAF COc1ccc(N(CC(=O)N[C@@H]2CCCC[C@@H]2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1 9723006 UEEHFZUGKZZWLP-MGPUTAFESA-N 448.589 2.936 0 3 IFAF Cc1ccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1 20106873 GCFPDJBRSQINIT-XMLSHEPFSA-N 449.551 2.695 0 1 IFAF CN(Cc1nc2ccccc2s1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2 26957953 GMUHKTPTGLHTHJ-KRWDZBQOSA-N 438.509 2.796 0 1 IFAF CCOCCN(CCOCC)C(=O)c1cnc(N2CCOCC2)nc1-c1ccc(F)cc1 82139908 XRJRDQGUHGRABD-UHFFFAOYSA-N 446.523 2.635 0 1 IFAF CC(=O)N1CCN(c2nc(NCc3ccc(Cl)cc3)c3c(n2)C(=O)N(C(C)C)C3)CC1 84605012 ZLRNQUFXMFIXFC-UHFFFAOYSA-N 442.951 2.775 0 1 IFAF COc1cc([C@@H]2[C@@H](O)N(C)C(=O)[C@]23CCC=N3)c(Br)cc1Br 85647933 BYQNGGZSSNMKGE-NFAWXSAZSA-N 432.112 2.698 0 1 IFAF biogenic COc1ccccc1NC(=O)N[C@H]1CC[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO 95675390 BCMJULRZXHZHRC-PBNJOUANSA-N 441.528 2.993 0 1 IFAF Cc1ccccc1-c1ccc([C@@H]2[C@H]3CN(C(=O)c4ccncc4)CC(=O)N3[C@H]2CO)cc1 95795304 LURUAEVVSCDZBN-GIFXNVAJSA-N 427.504 2.868 0 1 IFAF O=C(c1ccccn1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95868839 UQDDCKCWCGNADH-WPFOTENUSA-N 431.467 2.699 0 1 IFAF CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21 95892173 JITNZFCIXRRHJK-SZVBFZGTSA-N 431.489 2.606 0 1 IFAF CC(C)(O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)cn5)nc4)CCC3)no2)cn1 96175552 KHROMXIOJHGTAD-UHFFFAOYSA-N 432.488 2.608 0 1 IFAF Cc1nn(C2CCOCC2)c2sc(C(=O)Nc3ccc(N4CCNC4=O)nc3)cc12 114713966 CWXBOHWOZKONRP-UHFFFAOYSA-N 426.502 2.935 0 1 IFAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2[C@H](C)O)n2c1COCC2)c1ccccc1 146069830 IMPGHCZTUKYBEA-PWIZWCRZSA-N 425.529 2.885 0 1 IFAF C[C@@H]1COCCN1c1nc(-c2cncc3[nH]ccc23)cc2c1ncn2[C@@H](C)S(C)(=O)=O 299823705 SSPHMGCXSJLCMP-ZIAGYGMSSA-N 440.529 2.763 0 1 IFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(F)cc(Cl)cc4[nH]3)cc2)CC1 586956756 HABDHXUPXOWJRK-UHFFFAOYSA-N 436.896 2.875 0 1 IFAF O=C(O)CCCCCC[C@@]1(C2CCC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963201459 GPTYXTPAGQIVFW-IUKKYPGJSA-N 428.533 2.588 0 1 IFAF CNc1nc2c(s1)C[C@H]1[C@@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCc1ccco1 3841005 WOIDQABMBXHAPL-LUAASJNPSA-N 433.574 2.900 0 1 IFAF biogenic N=C(N)c1cccc(CN2CCC[C@H](NS(=O)(=O)c3ccc4ccccc4c3)C2=O)c1 12355198 GCVLSDAEZKCYJT-NRFANRHFSA-N 436.537 2.593 0 1 IFAF COc1ccc(Br)c(O)c1C(=O)NCCN1CCN(c2ccccc2)CC1 13761256 UTRNBIMBKRRKDH-UHFFFAOYSA-N 434.334 2.715 0 1 IFAF CN1C(=O)c2ccccc2[C@H](C(=O)NCCN2CCOCC2)[C@H]1c1cn(C)c2ccccc12 24012979 HMCLUNNYBWKOHR-BJKOFHAPSA-N 446.551 2.537 0 1 IFAF O=C(O)c1cn2c3c(c(N4CCN(CC(F)(F)F)CC4)c(F)cc3c1=O)SCC2 27524368 QCKOURFDEKGVRP-UHFFFAOYSA-N 431.411 2.629 0 1 IFAF CCc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1 29125737 SWSMNILBFGVKAL-GOSISDBHSA-N 448.489 2.971 0 1 IFAF O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NC1CCN(Cc2ccccc2)CC1 43009285 OCJKVRRCTLRBSU-UHFFFAOYSA-N 444.535 2.881 0 1 IFAF CCOCCN(CCOCC)C(=O)c1cnc(NCCOC)nc1-c1ccc(F)cc1 82140264 ZWHVVWVAWJJSAN-UHFFFAOYSA-N 434.512 2.856 0 1 IFAF O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@@H](c3ccccc3C(F)(F)F)[C@@H]12 95584825 VDQVWCNZXOPOSI-ZJUUUORDSA-N 427.389 2.670 0 1 IFAF O=C(Cc1cccnc1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)C1CCCCC1 95667466 DHVQGNZPCDTQLW-LADGPHEKSA-N 433.552 2.772 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21 95891688 WRKYVIHZIFPYOT-YVWKXTFCSA-N 442.443 2.933 0 1 IFAF COc1cc(Nc2ncnc(Nc3cccc(NS(C)(=O)=O)c3)n2)cc(OC)c1OC 96273901 IXCXUKJDKANCHC-UHFFFAOYSA-N 446.489 2.756 0 1 IFAF N[C@@](CO)(CCc1ccc(-c2coc(-c3ccc(F)cc3)n2)cc1)COP(=O)(O)O 299837394 QQZRHZRWMMJCAU-HXUWFJFHSA-N 436.376 2.879 0 1 IFAF COc1ccccc1CNc1ccc2c(c1)n1ncc(I)c1[nH][n+]2=O 377845086 VAYAMJISDSJDKD-UHFFFAOYSA-N 448.244 2.955 0 1 IFAF Cc1ncsc1-c1c[nH]cc1-c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587027911 JFLVKEWRKHPMKY-UHFFFAOYSA-N 436.541 2.740 0 1 IFAF O=C(O)c1nn(Cc2nc3cc(Cl)c(Cl)nc3[nH]2)cc1I 587184455 BYKBJQCANAJUFD-UHFFFAOYSA-N 438.012 2.812 0 1 IFAF Cc1cccc2c1[C@]1(C=C(C(=O)O)OC(=O)C1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963831747 INLYDFIVLGWXHX-JLCFBVMHSA-N 431.441 2.742 0 1 IFAF COc1ccccc1OC[C@H](O)CN1CCC2(CC1)CN(Cc1ccccc1)C(=O)O2 28760036 ACKNJGHDCWEMBE-HXUWFJFHSA-N 426.513 2.922 0 1 IFAF C/C=C/c1ccc(OCC(=O)NCCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 40466237 JBUUTKCUOATJNO-VQHVLOKHSA-N 429.561 2.816 0 1 IFAF COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c(sc4ccccc43)c2=O)CC1 40576960 NFPVLBNNIZXLMJ-UHFFFAOYSA-N 436.537 2.735 0 1 IFAF CCOC(=O)[C@H](CC)N1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45286050 SPIQHPCAUPKLPA-HNNXBMFYSA-N 430.432 2.637 0 1 IFAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085143 ZLLQJFUJSVUQSJ-RDJZCZTQSA-N 446.960 2.853 0 1 IFAF CCCn1c(=O)[nH]c2nc(-c3cnn(CC#Cc4cccc(C(F)(F)F)c4)c3)[nH]c2c1=O 88247896 ACTSSDXZHGGXMC-UHFFFAOYSA-N 442.401 2.757 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95852973 GCEGHEORNIPRDN-JKSBSHDWSA-N 440.544 2.699 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21 95892151 FHKFRFOBLHJQGZ-JLJPHGGASA-N 430.482 2.856 0 1 IFAF Cc1cc2c(cc1C)C(=O)N(NC(=O)c1ccc(N3C(=O)[C@H]4CC=CC[C@@H]4C3=O)cc1)C2=O 101026548 GSNUGZMQTMFXLE-ROUUACIJSA-N 443.459 2.700 0 1 IFAF COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCCN(C(=O)c3ccco3)CC1)=N2 101766182 YHBGACMOSGBRQT-SSEXGKCCSA-N 432.502 2.603 0 1 IFAF CCCOC(=O)CCN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1 103219699 IZYOJJIQHZNFOO-UHFFFAOYSA-N 425.917 2.551 0 1 IFAF Cc1cccnc1-c1cc(N2CCC(C(=O)N3CCC[C@H](O)[C@H]3CO)CC2)ncc1Cl 146811790 GRTDKLGYPIJXRO-UXHICEINSA-N 444.963 2.666 0 1 IFAF Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c(-n2ccnn2)n1 221058772 YKJKTWPHPTVCHC-CFVMTHIKSA-N 444.421 2.637 0 1 IFAF CC(=O)[C@@H]1CCCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1 261179720 VULMVMCGBKDBBD-KZNAEPCWSA-N 433.578 2.584 0 1 IFAF COc1cccc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)c1OCCN1CCN(C)CC1 587402373 ZQFVNIQORVZCJM-JOCHJYFZSA-N 425.529 2.919 0 1 IFAF Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(Cl)c4)nn3)[C@H]2O)cc1 1772590730 RIOMVVMNYIEDST-IFLJBQAJSA-N 447.944 2.679 0 1 IFAF NC(=O)c1c(F)ccc(OCC(=O)OCCOc2ccc(Br)cc2)c1F 1772606442 GNDDNPVPPMZYJD-UHFFFAOYSA-N 430.201 2.827 0 1 IFAF CNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1 1857593031 GAFUIJBSVADHDW-IBGZPJMESA-N 444.557 2.890 0 1 IFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2cncc(OC)c2)c1 1857593288 VBXVNTNGJXUCRD-LJQANCHMSA-N 442.516 2.605 0 1 IFAF CC(=O)Nc1ccc(C(=O)N2CCC[C@H](c3cc(C(=O)NCc4cccnc4)no3)C2)cc1 61904095 VRDKYPMCOKRQTG-IBGZPJMESA-N 447.495 2.978 0 3 IFAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCN1CCOCC1 768590 RGBHWFFYXXYKEE-RBBKRZOGSA-N 443.931 2.889 0 1 IFAF CC(C)OCCCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 2459304 PTJPFDJHUKVTCE-UHFFFAOYSA-N 445.379 2.842 0 1 IFAF CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@H](O)CC(=O)O)[C@]21C 27186869 QJQBZYLPTCSSKN-OKMPEYKSSA-N 438.561 2.831 0 1 IFAF CC(C)(C)OC(=O)NCC(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc23)CC1 29213419 IPYDDDASZOSCPF-UHFFFAOYSA-N 447.967 2.969 0 1 IFAF CC(C)(C)OC(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 29405300 YWNMWDMPRXDQSP-CYFREDJKSA-N 425.529 2.725 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82214509 KOOCZKFKIXSSHN-LXTZDFLISA-N 430.545 2.567 0 1 IFAF CCCN(C)C[C@@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95712817 HBUNAKCJQZGAGX-SPEDKVCISA-N 447.601 2.859 0 1 IFAF O=C(N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1OC1CCC1 101584905 OQYNPGFEABZSEN-VHBUPNDOSA-N 442.560 2.668 0 1 IFAF CCCCOC(=O)CN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1 103222884 MRNRXJNPQJWIQP-UHFFFAOYSA-N 425.917 2.551 0 1 IFAF O=C(NCc1ccccc1)[C@H]1[C@H](COP(=O)(O)O)[C@@H]2CCCN2[C@@H]1c1ccccc1 103232084 OQBSZZRWZJKHLZ-IVAOSVALSA-N 430.441 2.864 0 1 IFAF COc1ccnc(-c2ccnc(Nc3ccc4c(c3)C[C@H](C(=O)N3CCN(C)CC3)C4)n2)c1 144244955 MQBSIHNBWNMYQG-LJQANCHMSA-N 444.539 2.780 0 1 IFAF COc1ccc(Cl)cc1-c1n[nH]c(=O)c2cc(S(=O)(=O)Nc3ccncn3)ccc12 215520528 QOOGMYHYHWTMNA-UHFFFAOYSA-N 443.872 2.843 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCOCC4)c3Cl)C2)cc1 261178022 VJMOMFRGMYRZOG-HNAYVOBHSA-N 445.951 2.821 0 1 IFAF Oc1nc(=Cc2ccc(OCCCc3cccnc3)cc2)c(O)nc1=Cc1ccccc1 261184759 XBDXMQVPUVWOOK-UHFFFAOYSA-N 425.488 2.952 0 1 IFAF CCCS(=O)(=O)N1CCC(c2nc3ccc(S(=O)(=O)N(CC)CC)cc3[nH]2)CC1 586955257 NXWPBGCZFMSLJZ-UHFFFAOYSA-N 442.607 2.513 0 1 IFAF COc1ccccc1Cn1c(C)c(C(=O)NCc2ccc3c(c2)OCCO3)sc1=O 61902384 SOHWQWYALWIRHH-UHFFFAOYSA-N 426.494 2.976 0 3 IFAF COCCCN1C(=O)[C@H](CC(=O)NCc2ccccc2)[C@]2(C(=O)OC)CCCCC=C12 203464257 SJVSKRZMOBTIKP-YADARESESA-N 428.529 2.805 0 3 IFAF CN(C)CC(C)(C)CNC(=O)[C@@H]1CC(=O)c2sc(NC(=O)c3cccs3)nc2C1 11838991 QPGXOQHKSTZMCV-LBPRGKRZSA-N 434.587 2.906 0 1 IFAF O=C(NC[C@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)Oc2ccccc2C3=O)nn1 45386025 ZVZNQIQSIUMNAS-FQEVSTJZSA-N 444.491 2.554 0 1 IFAF COc1cccc(CC(=O)NC2CCN(CCCN3C(=O)COc4ccccc43)CC2)c1 64564501 PQBNTIOMKCBFPA-UHFFFAOYSA-N 437.540 2.634 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95862420 YMNPOIDUJWEILH-QYWGDWMGSA-N 432.565 2.580 0 1 IFAF CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1 95899348 RGYFPQTYZPKXAW-UPSSIMKTSA-N 431.533 2.614 0 1 IFAF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1ccccc1 100406132 GTKIJKRXGXRCQI-WOIUINJBSA-N 442.537 2.755 0 1 IFAF CCc1nc(C)c(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(C)C[C@@H]2C)C3(C)C)o1 114183078 NKDDTEBHPGNXCF-OLZOCXBDSA-N 443.552 2.716 0 1 IFAF Cc1c(Cl)cc(OC2CCOCC2)c2nc(CCc3nc(N4CCCC4)nn3C)nn12 218616168 PEBBQIZWNLEEDK-UHFFFAOYSA-N 445.955 2.763 0 1 IFAF COc1cc(F)ccc1OCCN[C@H](C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1 221798152 SCPHBHCWLOVVMW-MRXNPFEDSA-N 443.519 2.870 0 1 IFAF CC(=O)OCC[C@@]1(CO)CC[C@]2(O1)[C@@H](C)CC[C@@H]1[C@]2(C)CC[C@H](O)[C@@]1(C)COC(C)=O 238737906 YVZWXZJOBRCDOQ-YUUZEJIZSA-N 440.577 2.996 0 1 IFAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc(CC3CC(N)C3)nc1-2 587255826 YJPAMFLCKXDLJB-UHFFFAOYSA-N 443.490 2.766 0 1 IFAF CC(=O)c1ccc2c(c1)[C@@](C)(c1nn(C)cc1N)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962636432 WUGYNZDKMCLXBO-JTSKRJEESA-N 428.489 2.715 0 1 IFAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3ncc(F)cc23)cn(C2CC2)c1=O 1857534589 YMCMINSRFUXQBF-UHBICSCXSA-N 437.475 2.984 0 1 IFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccccc2OC)o1 1857576149 DLSBQJNDSTZPAA-MRXNPFEDSA-N 431.489 2.803 0 1 IFAF CC(=O)OC[C@]12[C@H](OC(C)=O)C[C@H](C)[C@](C)(CCC3=CCOC3)[C@H]1CCC[C@@]2(O)CO 2356651873 GTBTVMOLLHZSHO-CXJYHRMHSA-N 438.561 2.774 0 1 IFAF CC1=C[C@H](CNCCN2CCOCC2)[C@H](C(C)C)C[C@H]1Cc1nnc(-c2cncn2C)o1 2356870422 XRAQNZFOTJXMSA-HBMCJLEFSA-N 442.608 2.789 0 1 IFAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)CCc1cccs1 61907864 OZQSLYHNCRNUDA-GOSISDBHSA-N 426.947 2.830 0 3 IFAF CC(=O)Nc1ccc(NC(=O)c2ccc3sc([C@H]4C[C@H](O)[C@@H](CO)O4)nc3c2)cc1 61908626 GXNOPIOQXXMSPR-RCCFBDPRSA-N 427.482 2.690 0 3 IFAF COc1cc2c(c(OC)c1O)-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@](C)(O)C2 3825656 GQZMODZDCJYYSH-PKTZIBPZSA-N 434.485 2.703 0 1 IFAF biogenic COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCO)c(OC)c1OC 4205862 NEDQNGINLJPDSS-WMZOPIPTSA-N 434.876 2.566 0 1 IFAF CCOC(=O)[C@@H]1[C@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2O[C@@]1(C)O)OCO3 5809256 YSGQHASRQDLYFR-XQBPLPMBSA-N 432.425 2.550 0 1 IFAF O=C1CCC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2CO1 33413085 HPBDTHQQVNSAAJ-JWNFPLRXSA-N 442.556 2.678 0 1 IFAF C[C@@H]1CN(C(=O)C(=O)c2c[nH]c3c(-c4ncco4)ccnc23)CCN1C(=O)c1ccccc1 34821171 JRWYJVICDAOUJV-OAHLLOKOSA-N 443.463 2.774 0 1 IFAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CSc1ccccc1 58591188 XBIYQYQBXWRHMD-KRWDZBQOSA-N 431.466 2.661 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95825223 UULCDSMPFJBLQO-HYFFOGBASA-N 446.592 2.509 0 1 IFAF CC(C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cc(N)ccc21 101077594 JOEBQVGINQUNSN-UHFFFAOYSA-N 426.498 2.896 0 1 IFAF COC(=O)[C@H](CC(C)C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C 137989340 CSLZEVQWKVINIA-FHWLQOOXSA-N 436.549 2.577 0 1 IFAF CCN(CC)CCN1C(=O)C(=O)[C@H](C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1OC 169719354 FXISTMYSHLWZMB-FCHUYYIVSA-N 438.524 2.997 0 1 IFAF CN1CCC[C@@H](n2cc(S(=O)(=O)[C@@H]3C(Cl)=N[C@@H]4SC=CN43)c3cccnc32)C1 169720158 XDQCTOZQNQTRPB-PJSAGSTRSA-N 437.978 2.857 0 1 IFAF CS(=O)(=O)c1nn(Cc2nc3cc(Cl)ccc3n2CCCCO)c2cnccc12 206805685 CCEVTLUASIOTJJ-UHFFFAOYSA-N 433.921 2.659 0 1 IFAF OCc1cc([C@H](O)CN[C@@H]2Cc3ccc(NC[C@H](O)c4ccccc4)cc3C2)ccc1O 254194350 XLLFIZZCSSXWLL-DMTNHVFBSA-N 434.536 2.820 0 1 IFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3ccco3)C2)c1 299875282 CSJXGQWOXZTLJL-CEWLAPEOSA-N 444.528 2.611 0 1 IFAF COc1cc(-c2ccccc2C(F)(F)F)nn1-c1ccnc2c1c(=O)n(C)c(=O)n2C 587863710 RMSWWNQGZPZJMX-UHFFFAOYSA-N 431.374 2.512 0 1 IFAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@H]2NCCc3nc4ccccn4c32)c1 962991436 VZAKPQXGGOQCPE-OAQYLSRUSA-N 430.464 2.933 0 1 IFAF COc1ccc(C[C@]2(c3ccccc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963219707 UGELKHIFZACWMS-MCEYFSPLSA-N 442.519 2.663 0 1 IFAF NC(=O)N1CCCc2cc(-c3cncc(COCC(=O)N4CCC(F)(F)CC4)c3)cnc21 1772599126 ASOIEYHKBAZOHN-UHFFFAOYSA-N 445.470 2.749 0 1 IFAF COC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccco3)on2)cc1 1857634626 LBXMPKLXDPSZGX-INIZCTEOSA-N 445.453 2.513 0 1 IFAF CO[C@@H]1CO[C@H](Oc2cccc(CCCCCCCCCCC(=O)O)c2N)[C@@H](O)[C@H]1O 2356411308 LLMFZOVGNJJJID-HGSOSGBHSA-N 439.549 2.879 0 1 IFAF CCOc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)cc1 15943146 OIZZXNNRWVEULF-UHFFFAOYSA-N 445.523 2.957 0 3 IFAF O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCN(C2CCCCC2)CC1 33363004 WHTIKEJXRIIBPS-KRWDZBQOSA-N 425.620 2.626 0 3 IFAF CC(C)(C)n1nnnc1[C@@H](c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 95567879 SSLMGAAYPQHRDQ-OAQYLSRUSA-N 445.571 2.946 0 3 IFAF CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)[C@H]1C 596811 MDIDPZRMPYYFLG-SJKAGUJJSA-N 448.497 2.565 0 1 IFAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153968 HQGAJSCSKXUYHG-LDQXTDLNSA-N 427.526 2.976 0 1 IFAF COc1cc(C(=O)c2c[nH]c3c(OS(C)(=O)=O)c(OC)ccc23)cc(OC)c1OC 40404573 HGAHERGMLDVIGA-UHFFFAOYSA-N 435.454 2.772 0 1 IFAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@H](C)CN3)cc1 82210993 KSNCDLBHSKFXCL-CYBMUJFWSA-N 425.514 2.677 0 1 IFAF Cn1cc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2cccc(F)c2)[C@H](N)CC3)cn1 88260848 XZGNTSNNIOOGQW-FCHUYYIVSA-N 428.533 2.638 0 1 IFAF Cc1ccc(C(=O)NC[C@@H]2CCOC2)cc1Nc1ncnc2cnc(N3CCCC3)nc12 148220516 IKKHLWPEXMWRGG-INIZCTEOSA-N 433.516 2.838 0 1 IFAF CC(=O)N1CCN([C@H]2C[C@@H](c3nc(-c4cc5ccccc5[nH]4)c4c(N)nccn43)C2)CC1 299813548 IZQGMQDZYUHBKD-HDICACEKSA-N 429.528 2.870 0 1 IFAF COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]ccc34)CC2)c1 473115429 SOGKOUURZPAQPP-UHFFFAOYSA-N 436.516 2.531 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OC)c(Cl)cc3[nH]2)[C@@H](C)O)cc1 586939795 XCEIGQLCVASNMX-BMLIUANNSA-N 425.894 2.634 0 1 IFAF CN(C)S(=O)(=O)c1cccc2nc([C@@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)[nH]c12 587132094 JNRJOZYWJSCFOX-NSHDSACASA-N 430.477 2.783 0 1 IFAF O=C(C[C@H]1Nc2ccccc2NC1=O)Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587553589 COXLZNGJLGMXGG-GOSISDBHSA-N 442.435 2.864 0 1 IFAF O=c1c2cc(F)c(F)cc2c(-c2ccccc2)nn1C(=S)NCCCN1CCOCC1 587658209 LLYJRAHVOKZSGV-UHFFFAOYSA-N 444.507 2.787 0 1 IFAF COc1cc([C@H]2c3nn(C)cc3CCN2C)cc(I)c1OC(C)=O 963955567 QKURGOQQGXXKSW-INIZCTEOSA-N 441.269 2.536 0 1 IFAF N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccncc1)C(c1ccccc1)c1ccccc1 1857564941 DPXLHPWLQSWEQB-LADGPHEKSA-N 428.536 2.848 0 1 IFAF COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)c2ccco2)CC1 2356286444 VOAFTZOYAPMSKC-HBMCJLEFSA-N 438.572 2.551 0 1 IFAF CC1=C[C@H](CNS(=O)(=O)c2ccccc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN(C)C 2356300325 HBKCNIMWFBSVRR-VWPQPMDRSA-N 435.634 2.887 0 1 IFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc2C1)c1ccc2c(c1)OCO2 2356625961 GRFJXQPZIXJXAF-OIBXWCBGSA-N 433.552 2.914 0 1 IFAF CCNC(=O)NC[C@@H]1C=C(C)[C@@H](CC(=O)N2CCN(C3=CC=C[CH]N3)CC2)C[C@H]1C(C)C 2356841579 OCAFGXRMLUTDLI-FSSWDIPSSA-N 442.628 2.857 0 1 IFAF Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O 9212289 LQOLIRLGBULYKD-ZQIUZPCESA-N 435.889 2.549 0 1 IFAF O=C(O)c1ccccc1C(=O)NN1CN(Cc2ccccc2)[C@@H](Cc2ccccc2)C1=O 64574012 ILTZQESSZKIDNT-QFIPXVFZSA-N 429.476 2.943 0 1 IFAF O=C1[C@@H](NS(=O)(=O)c2ccc3cc[nH]c3c2)CCN1c1ccc([C@H]2CCCN2)cc1F 66103728 KVUGWAUCDBUBJR-MOPGFXCFSA-N 442.516 2.815 0 1 IFAF O=C(Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@@H](c1ccccc1)CN2)c1ccncc1 82209988 XYHLWXHVSADXDI-HXUWFJFHSA-N 439.475 2.721 0 1 IFAF COc1cc(-c2nc(NCCNC(C)=O)ncc2-c2ncc(C)o2)cc(OC)c1OC 82219804 QSBGXCASFQMVEC-UHFFFAOYSA-N 427.461 2.681 0 1 IFAF COC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@H]2[C@H](CO)O1 95899992 AHFRCHZABWAFHS-JXYHXMIBSA-N 442.468 2.897 0 1 IFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@H](CO)O1)NC1CCCC1 95902179 MOMUNQNAFOIKEQ-FTJYFCJYSA-N 428.529 2.869 0 1 IFAF CCN1CCN(C(=O)Cc2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 115624156 FASMCBPUPYKBAO-UHFFFAOYSA-N 448.571 2.522 0 1 IFAF CCOc1ccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@H]3COCCO3)nc2=O)cn1 142938923 AXUGDRKDFNZHBY-LJQANCHMSA-N 435.480 2.721 0 1 IFAF CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4cc(C(N)=O)cn4)c3CO)ncc2c1 143440839 HAYWEMIYWCUKJT-UHFFFAOYSA-N 435.459 2.599 0 1 IFAF CCOc1ccc(OCC)c(NC(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)NCc2ccco2)c1 169295599 YNYNFYUQBFGBCL-ANULTFPQSA-N 426.469 2.902 0 1 IFAF COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(N[C@H]2CCOC2)n1 169705128 YITFTZXWUAIELP-AWEZNQCLSA-N 433.896 2.555 0 1 IFAF CC1(C)Oc2ccc(NC(=O)c3ccc(Cl)cn3)cc2[C@@]2(COC(N)=N2)C12COC2 205934158 INWIVMOTHPFWNU-NRFANRHFSA-N 428.876 2.715 0 1 IFAF C[C@@H]1CN(C(=O)Nc2nc3ccc(F)cc3s2)CCN1c1ncc([C@H](O)CO)cc1F 206129042 RESJCSOKAZKVQM-BDJLRTHQSA-N 449.483 2.738 0 1 IFAF CC(C)[C@H](CO)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 212169496 MNFGQOOQJFVPHS-IBGZPJMESA-N 430.505 2.827 0 1 IFAF COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(C=O)c(O)c(C=O)c2O)c(C)c1OC 238784090 UQQVHPPJLNOECY-UHFFFAOYSA-N 430.409 2.971 0 1 IFAF COCCN1C[C@@H]2C[C@H]1CN2c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1 653681064 YZRPVQGVHWXMDL-GJZGRUSLSA-N 432.475 2.509 0 1 IFAF 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IFAF CC[S@@]1(=O)=NC(N2CCN(C(=O)c3ccco3)CC2)=Nc2cc(OC)c(OC)cc21 101757803 SAPQTKMSXGTIAZ-PMERELPUSA-N 432.502 2.603 0 1 IFAF CC(C)(C)c1ocnc1/C=c1\[nH]c(=O)/c(=C/c2ccc([C@@H]3CCCS3)s2)[nH]c1=O 147604729 XFTBXVFAJHPFJX-TVILKPFYSA-N 429.567 2.636 0 1 IFAF O=C1[C@H]2[C@H]3CCC[C@@H](CC3)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 169303326 PDNABWPQIWNGPL-IDPBPBMLSA-N 445.995 2.844 0 1 IFAF Cc1nc(C)n(-c2cc([C@@H]3C[C@H]3c3nc4ccccc4n3C)nc(OC[C@@H]3CCO3)n2)n1 205300326 WJUZDZDISMCRCC-GVDBMIGSSA-N 431.500 3.000 0 1 IFAF Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC(C)(C)CN1CCOCC1 222378083 AERKBGXWIRADDM-UHFFFAOYSA-N 434.544 2.742 0 1 IFAF CC(=O)O[C@H]1CC/C(C)=C\[C@@]2(O)OC(=O)C(C)=C2C[C@@H]2[C@]1(C)[C@@H](OC(C)=O)C[C@H]1O[C@]12C 238776087 GCUZGABQVFCIAW-RRZRIXIISA-N 448.512 2.726 0 1 IFAF N=c1[nH]c2nc([C@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc-2c(Cl)[nH]1 587170772 SGNVRGYMHXQEBU-CYBMUJFWSA-N 432.868 2.577 0 1 IFAF CCN(CC)c1ccc(-c2nn([C@H]3CCS(=O)(=O)C3)c(=O)c3ccccc23)c(O)c1 587668655 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CN1CCN(CCCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)CC1 104250994 PUNNELMXZWRTLN-PZJWPPBQSA-N 430.936 2.779 0 1 IFAF O=C1OC[C@@H](C2CCNCC2)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)c(F)c3)c2n1 165244059 JIHAOSYIAOWWOZ-SFHVURJKSA-N 448.462 2.645 0 1 IFAF O=C1C(=O)N(CCCn2cc(COc3cc(=O)oc4ccccc34)nn2)c2ccccc21 1772610702 RXGJODRZHCDDPK-UHFFFAOYSA-N 430.420 2.583 0 1 IFAF OCCCCCCCCCCCCCCCCNC(=S)N1C[C@H](O)[C@@H](O)[C@@H]1CO 1772638242 XHAFKHZTZFHSJI-ACRUOGEOSA-N 432.671 2.713 0 1 IFAF CC(=O)N1CCCc2cc(S(=O)(=O)N3CCC(C(=O)NCCC(C)C)CC3)ccc21 8600836 YNXUWJJPBJPLAU-UHFFFAOYSA-N 435.590 2.549 0 1 IFAF Nc1ccc(C[C@H](C(=O)O)c2cn(C[C@H]3CCCCN3C(=O)c3ccccc3)cn2)cn1 13985382 DXPCOTQKAXKFMI-UXHICEINSA-N 433.512 2.966 0 1 IFAF CC1=C(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)C2(CCC(C)CC2)OC1=O 20279328 JVIICOASNKZDTM-UHFFFAOYSA-N 426.513 2.882 0 1 IFAF CC[C@H](C)[C@H](N[C@@H](C)C(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26655983 REUFMJWXJQZYAJ-LRGYGIHKSA-N 426.513 2.943 0 1 IFAF CC(=O)S[C@@H](C(=O)c1ccc(Br)cc1)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O 27314763 UWIBVAUAEBBHOQ-FUEDEBDSSA-N 442.331 2.992 0 1 IFAF COC(=O)c1c(O)cccc1O[C@H](/C=C/c1cccc(-c2cc(C(=O)O)no2)c1)CO 38346991 JHAAKRKBUUYJTG-XVJNWHFHSA-N 425.393 2.985 0 1 IFAF Cc1oc(-c2cccc(N3CCOCC3)c2)nc1C(=O)N(CC(=O)O)Cc1ccccn1 40934149 WHVVLMAHOBDDQG-UHFFFAOYSA-N 436.468 2.609 0 1 IFAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(F)c(F)c1)c1ccc(Cl)cc1 72123321 IKZYKOGUOOZJFI-UHFFFAOYSA-N 448.901 2.777 0 1 IFAF CSCCCNC(=O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82218720 NKMMTMSVNXXYNP-FPOVZHCZSA-N 442.585 2.578 0 1 IFAF COc1cccc(CN2[C@@H](CO)[C@H](c3ccccc3)C23CN(C(=O)C2CCOCC2)C3)c1 95667593 KZESWFZLPBKHKH-ZEQRLZLVSA-N 436.552 2.663 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95688051 GARHGCCDQWJXEB-ZSDSOXJFSA-N 444.532 2.671 0 1 IFAF CC(C)C1=C2[C@@H]3CC[C@H]4[C@@H](O)O[C@@H]5[C@H](O)CO[C@H]6O[C@H]([C@@H]4[C@@]65O)[C@@]3(C)CC[C@@]2(C)CC1 100776807 FTZQOXPOWUWXJV-JPOJMQFASA-N 434.573 2.746 0 1 IFAF endogenous,in-man CO[C@H]1CC[C@H](CN2C(=O)CNc3ncc(-c4ccc(-c5nc[nH]n5)nc4C)nc32)CC1 113222814 KVEPKTYZFVUHKX-GASCZTMLSA-N 434.504 2.596 0 1 IFAF O=C(NCc1ccc(S(=O)(=O)c2cncc(Cl)c2)cc1)c1cnc2[nH]ncc2c1 169342473 YVKXTNWBOTWHSY-UHFFFAOYSA-N 427.873 2.769 0 1 IFAF Cc1cc(-n2cc(C(=O)N3CCOCC3)c3ccc(=N[C@@H](C)c4ccc(F)cn4)[nH]c32)n[nH]1 1857539883 UYIANZRYPSGDFM-HNNXBMFYSA-N 449.490 2.659 0 1 IFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3ccccc3)n2)[C@H]1NC(C)=O 1857590204 GZKYVQLWCMTEPG-QKNQBKEWSA-N 442.516 2.688 0 1 IFAF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]23OC(=O)C=C[C@H](O)C[C@@H](CO)C1 2356384413 IXONDWQZWWLZDF-LRPGKOMVSA-N 431.573 2.907 0 1 IFAF CC1(C)C=Cc2c(ccc3c2N=C2C(C)(C)[C@@H]4C[C@@]56CCCN5C(=O)[C@@]4(C[C@@]23O)NC6=O)O1 2356710725 PYHKDROAWLAEDE-RRGUOAIQSA-N 447.535 2.824 0 1 IFAF O=C(Nc1cccc(F)c1)Nc1ccnn1C1CCN(C(=O)CCN2CCCO2)CC1 14976985 DVMVZCIMSYZJGT-UHFFFAOYSA-N 430.484 2.857 0 3 IFAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4077163 JXCODFNCYPGVJI-WSTZPKSXSA-N 426.542 2.691 0 1 IFAF CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Nc1ccc(S(=O)(=O)N3CCCC3)cc1)C(=O)C2 8686910 VWQJHJGBGDERIL-YWZLYKJASA-N 440.587 2.608 0 1 IFAF CN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1nccs1 95880284 JDTCUTHVAGIXSI-SQJFFJOMSA-N 448.548 2.707 0 1 IFAF COC(=O)C[C@H]([C@@H](C(=O)OCc1ccccc1)[C@H](C)O)N1C(=O)OC[C@@H]1c1ccccc1 96909977 KETIUJUPFPSRLV-DQMRONCHSA-N 441.480 2.852 0 1 IFAF COc1ccc([C@H]2OC[C@H](C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H]2CO)cc1OC 137835073 QLEYCCSZYVKRKW-ZMPRRUGASA-N 432.469 2.909 0 1 IFAF COc1cc([C@@H]2C3=C(COC3=O)N(CCO)c3cc4c(cc32)CCC4)cc(OC)c1OC 198346473 BUGBBPQKQPQAAO-QFIPXVFZSA-N 437.492 2.956 0 1 IFAF COc1cc2c(cc1OC)[C@@]13CCN(C)/C=C4\[C@@H](C)OC[C@@H]([C@@H]1N2C(C)=O)[C@H]4CC3=O 238736415 MERDGTCHMHALDP-XOBZZVEPSA-N 426.513 2.520 0 1 IFAF Nc1nc(Cl)c2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2n1 586943697 FHNCTCJLIPUKMG-UHFFFAOYSA-N 434.934 2.838 0 1 IFAF C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2c(Cl)c(Br)cnc2[nH]1 586959307 QAEJASMWVRCPEY-AWEZNQCLSA-N 431.699 2.843 0 1 IFAF O=C(c1ccc2nc([C@@H]3Cc4cc(Cl)ccc4O3)[nH]c2c1)N1CCN(CCO)CC1 587080663 OFADHDWLUVYNPC-FQEVSTJZSA-N 426.904 2.643 0 1 IFAF NC(=O)c1cncc(OCc2cccc(NC(=O)c3ccc(N4CCOCC4)cc3)c2)c1 653861862 VKLKXFOZNHEBSW-UHFFFAOYSA-N 432.480 2.848 0 1 IFAF in-vitro CCN(CC)C(=O)[C@@]1(c2cn(C)c3ccccc23)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963467737 GYFVDEHRWOCILH-NBGIEHNGSA-N 435.524 2.903 0 1 IFAF CCOC(=O)CC[C@@]1(c2c(OC)cccc2OC)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963529781 YANTZOYESRATTO-UPCLLVRISA-N 443.496 2.904 0 1 IFAF COc1n[nH]c2cc(NC(=O)N[C@H](CO)c3ccc(Cl)c(Cl)c3)nc(CO)c12 1772592968 OXOGPDKSVCMPNT-GFCCVEGCSA-N 426.260 2.621 0 1 IFAF Cn1cc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nc4c3ccn4C)cn2)cn1 1857767457 QETXCVVDKIZVFR-FYYLOGMGSA-N 444.539 2.993 0 1 IFAF C[C@H]1C[C@@H](C)C(=O)[C@@H]([C@@H](CC2CC(=O)NC(=O)C2)OC(=O)CC(=O)c2ccccc2)C1 8612703 BCMABKOQTPATAU-QHDJUILOSA-N 427.497 2.865 0 1 IFAF COc1ccccc1CNC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15954774 CDBRAQGRBQMVMA-BZQUYTCOSA-N 446.507 2.917 0 1 IFAF biogenic COCCOc1ccn2c(-c3ccc4cccc(OC[C@H]5CNCCO5)c4n3)cnc2c1 103240628 TZIXXHVIMUUDMH-LJQANCHMSA-N 434.496 2.942 0 1 IFAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NCC3CCOCC3)c2c1=O 115621999 HEBKKSZZIJPBLJ-UHFFFAOYSA-N 435.528 2.671 0 1 IFAF CCOc1ccc(-c2ccc3c(c2)CCn2c-3cc(OC[C@@H]3COCCO3)nc2=O)cn1 142938695 AXUGDRKDFNZHBY-IBGZPJMESA-N 435.480 2.721 0 1 IFAF Cc1cc(N2C[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@H]32)nc(C(F)(F)F)n1 145618144 XVYQCSDBLWBGHX-WMLDXEAASA-N 443.433 2.735 0 1 IFAF O=C(Nc1nnc(CCCCc2nnc(NC(=O)C(F)(F)F)s2)s1)C(F)(F)F 169697723 GZKSIRFNVMIIGH-UHFFFAOYSA-N 448.374 2.957 0 1 IFAF O=C(CCCc1cn[nH]n1)N[C@@H]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1 217396514 ZFRIAYKSHGVGIO-MRXNPFEDSA-N 426.304 2.962 0 1 IFAF CC(=O)c1ccc2c(c1)[C@@](C)(c1cc(C(=O)O)[nH]n1)N(C(=O)OC(C)(C)C)[C@H](C(=O)O)C2 962630018 JEZNASCTZSDCCB-AOMKIAJQSA-N 443.456 2.820 0 1 IFAF COc1ccc(C(=O)[C@@H]2[C@@H]3[C@H]4CO[C@@H](O4)C(=O)[C@@H]3[C@@H]3C=Cc4ccccc4N32)cc1OC 2356302173 NOZZTXUAPWQXFG-UVHUXRCXSA-N 433.460 2.727 0 1 IFAF CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@H]3C=C(C)CC[C@H](O)C1=O 2356485423 GKNWQNLEUNDXAP-GTCKAAPUSA-N 431.573 2.990 0 1 IFAF COc1ccc(CNC(=O)C[C@@H]2[C@H](O)CC[C@H]3[C@@]2(C)CC[C@H]2O[C@@H](CN)OC[C@@]32C)cc1 2356822826 GFZWVZYDFKBVFA-DMFVIFBCSA-N 446.588 2.595 0 1 IFAF CC(=O)N1CCC(N[C@@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@]32CCC(=O)NC2CC2)CC1 2356842214 MLWSBOVMLLVXOE-PEARBKPGSA-N 433.637 2.982 0 1 IFAF CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC2(CCCCC2)Oc2ccc(C(N)=O)cc21 763237 RFFAWCBIAKUKMJ-IBGZPJMESA-N 442.560 2.966 0 1 IFAF COc1cc([C@@H](c2ccc3c(c2)OCO3)N2C(=O)CC[C@H]2C(=O)O)cc(OC)c1OC 1645040 WCESIUPIBSZELE-VBKZILBWSA-N 429.425 2.606 0 1 IFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)N[C@H](CO)Cc1ccccc1 4417330 RSKOVCWXYQYJSO-XJFOWDDSSA-N 436.552 2.859 0 1 IFAF CCOc1ccccc1N1CCN(CCn2c(O)nc3c([nH]c4ccccc43)c2=O)CC1 13523163 KSEKFOIGJKOAJY-UHFFFAOYSA-N 433.512 2.804 0 1 IFAF COc1ccc(-c2cnn3c(N)nc(Oc4ccc5c(O)cc(=O)oc5c4)nc23)cc1OC 27899737 RXITVYYDAFEBIV-UHFFFAOYSA-N 447.407 2.995 0 1 IFAF COc1c(C)c(OC)c(OC)c2c1C[C@H]1CN(C)CC(=O)N1[C@H]2COCc1ccccc1 40938617 PHTRCYKJPVIUAJ-ICSRJNTNSA-N 440.540 2.977 0 1 IFAF COc1cc(N2CCNCC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C 66077079 HGHFBVBNHYJNHK-UHFFFAOYSA-N 445.527 2.996 0 1 IFAF CC(C)C1=C2[C@H]3CC=C(CO)[C@H]4O[C@@H]5[C@H](OC[C@@H](O)[C@H]5O)O[C@@H]4[C@]3(C)CC[C@]2(C)CC1 85729688 DMPGFSQMXITJPT-BPBQIVSESA-N 434.573 2.709 0 1 IFAF in-man O=C(NCC(=O)N1CCCC1)Nc1nc2ccc(-c3cncc(C(F)(F)F)c3)cn2n1 95565949 RZBWNPCSTXVOPL-UHFFFAOYSA-N 433.394 2.554 0 1 IFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@@H]2C[C@@H](CC(=O)O)O[C@H](CO)[C@@H]2O3)cc1 95793990 WGYNXZDTDZWEBG-ICSUOEFDSA-N 428.441 2.808 0 1 IFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)CC1CC1 95846762 MULGLWHDMXCJTJ-ZOCZFRKYSA-N 429.561 2.597 0 1 IFAF CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21 95888981 TWGQTZVXTXKCHY-BJZITVGISA-N 444.509 2.785 0 1 IFAF COC(=O)C1=C[C@@]23CCCN4CC[C@@]5(c6ccc7c(c6N(C(=O)OC)[C@]15CC2)OCO7)[C@@H]43 137954393 HAZJGQFYTPRNBW-MZURWIMNSA-N 438.480 2.740 0 1 IFAF CS(=O)(=O)c1ccc(-c2nnc3ccc(-c4cccc(S(C)(=O)=O)c4)cn23)cc1 473149686 KCGVTBXGQZXHDA-UHFFFAOYSA-N 427.507 2.870 0 1 IFAF COc1cccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c12 586959240 JEROCEROJQHRLH-UHFFFAOYSA-N 440.481 2.513 0 1 IFAF CC(C)(C)C(=O)Nc1cccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1 587242032 NUQHSISZKWGPGM-UHFFFAOYSA-N 449.555 2.965 0 1 IFAF O=C1N[C@@H](C2CCCC2)n2c1c1c(c(O)c2=O)C(=O)N(Cc2ccc(F)c(Cl)c2)CC1 1772631882 HDUXTIIKGQRYSH-LJQANCHMSA-N 445.878 2.977 0 1 IFAF CN1CC[C@H](N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@@H]3CCC(F)(F)C3)[nH]2)C1 1857653658 FKUYTXAMGGWNHC-NEPJUHHUSA-N 443.424 2.512 0 1 IFAF COc1cc(O)c2c(c1C)[C@@H](C)[C@@](O)(COC(=O)c1c(C)c(C)c(O)c(C)c1O)OC2=O 2356451594 LAONCLCOCCMFGL-JCQPUDPBSA-N 446.452 2.865 0 1 IFAF COCCCNC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15957442 YKWPKKFJCDNUIB-NTKDMRAZSA-N 440.544 2.771 0 1 IFAF biogenic O=C(NCc1ccccc1)c1cncc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 21748740 XFEYSUPEXMFQNC-UHFFFAOYSA-N 425.466 2.584 0 1 IFAF CCNC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@H]3CC[C@]21C 40791278 RZGMMSUMAGPXEO-JJKFDYOMSA-N 445.512 2.963 0 1 IFAF CC(=N)N1CC[C@@H](Oc2ccc([C@H](Cc3ccc4cc[n+](C(=N)N)cc4c3)C(=O)O)cc2)C1 141250071 SSHJUVBZCCHLJW-PKTZIBPZSA-O 446.531 2.730 0 1 IFAF O=C(CC1(O)CCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 169697075 AVJAAHWPEDARHN-BGYRXZFFSA-N 442.604 2.509 0 1 IFAF COc1cc2c(cc1OC)[C@@H]1CN3C(=O)CC[C@@H]3[C@H](O)[C@H]1c1cc(OC)c(OC)cc1-2 299814493 KIQPXAFGDZHFOT-OOADCZFESA-N 425.481 2.934 0 1 IFAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1cnc(N3CCOCC3)cc12 299869055 TWORUQGCJKLJAV-QHCPKHFHSA-N 433.443 2.814 0 1 IFAF CC(=O)N(C)Cc1cc(N=c2ccnc(N(C)Cc3ccc4nc[nH]c4c3Cl)[nH]2)n[nH]1 473091534 QWEVDRWHPRYUQT-UHFFFAOYSA-N 439.911 2.510 0 1 IFAF O=C(N[C@@H]1CCN(CC2CC2)C1)c1cc(Cn2c(=O)nc(O)c3ccccc32)ccc1F 584905184 ZKLQWWOVTJLLRS-QGZVFWFLSA-N 436.487 2.504 0 1 IFAF in-vitro CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@H](O)CO)nc12 653746402 JLIQRHLZQGEBQQ-KRWDZBQOSA-N 433.516 2.916 0 1 IFAF CCOC(=O)[C@H](Oc1ccc(OC)cc1)[C@@]1(C)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963494196 YDWGXBPZAVCYGL-LEDOBFOHSA-N 429.469 2.534 0 1 IFAF CN[C@@H](Cc1ccc(OC(C)(C)C)cc1)C(=O)Nc1ccccc1C(=O)N[C@@H](C)C(=O)O 1857555022 LACTZAYYTOOWIM-YWZLYKJASA-N 441.528 2.836 0 1 IFAF COc1cc(CCn2cnc3sc(CN4C(=O)CCC4=O)c(C)c3c2=O)cc(OC)c1 1857562503 XMXHBDUPXDRJGP-UHFFFAOYSA-N 441.509 2.675 0 1 IFAF O=C(O)CNC(=O)c1ncc(-c2cn(Cc3ccc(-c4ccccc4)cc3)nn2)cc1O 1857636839 LWAZDOVWLBONAO-UHFFFAOYSA-N 429.436 2.575 0 1 IFAF C[C@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@]2(CCc3cc(CO)ccc32)C1=O 1857744430 VYYXMRNGLDORDI-QUGAMOGWSA-N 447.535 2.700 0 1 IFAF COc1cc(O)c2c(c1C)[C@@H](C)[C@](O)(COC(=O)c1c(C)c(C)c(O)c(C)c1O)OC2=O 2356451596 LAONCLCOCCMFGL-ZLOXQWCVSA-N 446.452 2.865 0 1 IFAF O=C(NCCc1ccccc1C(F)(F)F)[C@@H]1CCC(=O)N(CCCN2CCCC2=O)C1 12206958 AKEPPRZLVLKWKU-QGZVFWFLSA-N 439.478 2.615 0 3 IFAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3ccco3)C2)c1 792287 CSJXGQWOXZTLJL-SESVDKBCSA-N 444.528 2.611 0 1 IFAF COC(=O)C[C@@H](NC(=O)OCc1ccccc1)[C@@H](C(C)=O)C(=O)OCc1ccccc1 5835500 PSPFLYBTFUPGPA-TZIWHRDSSA-N 427.453 2.793 0 1 IFAF CC(=O)O[C@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H]([C@@H]5C=CC(=O)O5)CC[C@@]4(O)[C@@H]3CC[C@@]2(O)C1 12657915 SHENECVDVUHQOP-AQTXAPDVSA-N 443.540 2.792 0 1 IFAF biogenic CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](C)N)C(=O)Nc1ccccc1 27428674 RFUWBCJNXALDEH-COPCDDAFSA-N 438.572 2.621 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)C 95822147 YWHCCLJNAQXNHD-BSRJHKFKSA-N 445.604 2.916 0 1 IFAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccccn1 100061635 PYHFJIVLNPVUMR-UHFFFAOYSA-N 432.461 2.711 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3C[C@H]2CN(c2ncc4ccccc4n2)C3)c1 101334665 KCYPZENJVAFAOH-HKUYNNGSSA-N 425.496 2.870 0 1 IFAF CO[C@@H]1COC(=O)C/C=C/[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C 137292063 GWRLQYXJWRPPCU-CZQVVSRYSA-N 443.540 2.994 0 1 IFAF Cc1ccccc1S(=O)(=O)N1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)CC1 205118267 REVPNCBGEDJNRM-UHFFFAOYSA-N 434.358 2.931 0 1 IFAF Cc1nc([C@@H](O)[C@@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)sc1C 217376403 JCZFWFSRBYNRTE-UZLBHIALSA-N 440.573 2.885 0 1 IFAF NC1=N[C@](CF)(c2cc(NC(=O)c3nn(C(F)F)cc3Cl)cnc2F)[C@H]2C[C@H]2O1 226081310 SLQWRMHCWDITNP-KQKMSYGOSA-N 432.765 2.616 0 1 IFAF C[C@@H]1CN(c2nc3ccccc3nc2SCc2nc3c(O)nc(O)nc3[nH]2)C[C@@H](C)O1 586970049 TVMGCQPRTVAFNW-GHMZBOCLSA-N 439.501 2.613 0 1 IFAF COC(=O)C[C@@]1(c2cc(OC)c(OC)c(OC)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587441677 GUOYLULQYAYGSA-CMJOXMDJSA-N 428.437 2.927 0 1 IFAF C[C@@]1(c2cnc3[nH]c4ccccc4n3c2=O)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963220671 IFXMZGLUPIBLDT-YADARESESA-N 425.448 2.586 0 1 IFAF O=C(O[C@@H]1CN2CCC1CC2)[C@](O)(CC=CI)c1ccccc1 1857555607 MMUQVFDMUDOFSH-AEFFLSMTSA-N 427.282 2.850 0 1 IFAF Cc1noc(C)c1CN[C@H]1CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1 2356305474 YVSZTURNBYLWMO-XLIONFOSSA-N 448.514 2.993 0 1 IFAF CC(C)(C)[C@H]1COC(=O)CC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 61948579 ZYRGGPKLNWJXMQ-HNEQCIKNSA-N 444.572 2.828 0 3 IFAF CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(Cc4cccs4)c3n2)CC1 4238355 QKOUAOBAQPSAFM-UHFFFAOYSA-N 446.580 2.833 0 1 IFAF Cc1cccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cnccn4)[C@H]2C(=O)N3)c1C 8296887 UQFIEZINQVGYEN-UNMCSNQZSA-N 441.491 2.726 0 1 IFAF biogenic CCc1nc2cc(C(=O)N3CCC[C@H]3CO)cc(NC(=O)c3ccccc3OC)c2n1C 11789497 FFZVJDWJVMKENN-INIZCTEOSA-N 436.512 2.994 0 1 IFAF Cn1c(CN2CCN(Cc3ccc4c(N)ncnc4c3)C(=O)C2)nc2ccc(Cl)cc21 13439854 IGIWBKNHJHMYIS-UHFFFAOYSA-N 435.919 2.597 0 1 IFAF O=C1CCc2cc(S(=O)(=O)N[C@H](C(=O)NCc3ccccc3)c3ccccc3)ccc2N1 20285303 INVNSZZUJLAMEX-QHCPKHFHSA-N 449.532 2.907 0 1 IFAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc2C1)c1cccs1 43527012 XEZQMBDLIYZSMU-HLAWJBBLSA-N 431.627 2.795 0 1 IFAF biogenic CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3C)CCCCC2)CC1 95585430 WGPUIGYRHWZLQD-UHFFFAOYSA-N 439.597 2.924 0 1 IFAF C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc[n+]([O-])cc2)c1 114349949 QVNMOHZFRQPAJG-AWEZNQCLSA-N 428.452 2.788 0 1 IFAF Cc1nc2ccc(C3CC3)nc2n2c(-c3cc([C@@]4(O)CCOC[C@@H]4O)ccc3F)nnc12 145749900 HPHYBIXWJYOWIW-CVDCTZTESA-N 435.459 2.633 0 1 IFAF NC(=O)c1ccc(N2CC[C@@H](NC(=O)c3cccc(C(F)(F)F)c3)C2)c2cncnc12 147594714 MSTMCABMBBYBGR-CQSZACIVSA-N 429.402 2.756 0 1 IFAF Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)F)cc3)c(N)c2c1C 220909907 KNZAIFIZJGFOCI-UHFFFAOYSA-N 426.470 2.817 0 1 IFAF COC(=O)[C@]1(c2cccc(Br)c2)CCc2nc3nc(O)nc(O)c3cc2C1 587365504 DGGBTHMYYVCKJG-LJQANCHMSA-N 430.258 2.798 0 1 IFAF COC(=O)C1=C(C)NC(=O)N[C@H]1[C@]1(c2ccc(C)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438181 CVXUBXPSHSETNG-CFRFINDLSA-N 448.475 2.775 0 1 IFAF Cc1nn(C)cc1[C@@]1(CN2CCOCC2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587759081 RZANTLJJFISZGQ-RBZFPXEDSA-N 437.357 2.740 0 1 IFAF COc1cccc2c3c(cnc12)CCN[C@@H]3c1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1Cl 963051895 ZJIXSVMSEYLULV-JLTOFOAXSA-N 446.960 2.996 0 1 IFAF Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cnn(CC(N)=O)c3)cc2)n[nH]1 1857549333 NCWFLLYGAILYOK-RTBURBONSA-N 434.500 2.695 0 1 IFAF O=S(=O)(Nc1ccc(-c2cn(-c3ccc(Cl)cc3)nn2)cc1)c1cnc(O)nc1O 1857560650 DXPXVDORCTUJKK-UHFFFAOYSA-N 444.860 2.590 0 1 IFAF COc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1 1857612665 SCTZIUUJNIITLI-UHFFFAOYSA-N 447.511 2.547 0 1 IFAF CC1CCN(C(=O)c2[nH]cnc2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)CC1 15937117 SKTPWSMHTZOBOI-SFHVURJKSA-N 440.544 2.965 0 3 IFAF CCOC(=O)C(CC(=O)c1cccc(OC)c1)(NC(=O)c1ccccc1)C(=O)OCC 26655082 SQWCULCZMHGIPO-UHFFFAOYSA-N 427.453 2.563 0 1 IFAF O=C(N[C@H](Cc1ccc(O)cc1)C(=O)O)C(=O)c1c[nH]c2ccc(Br)cc12 27558576 SNHLKIVQPIKUGK-MRXNPFEDSA-N 431.242 2.631 0 1 IFAF O=C(Cc1cccnc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)CC1 28001629 LGDREVMMLDTGQX-VWLOTQADSA-N 448.954 2.943 0 1 IFAF O=C1COc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3cccc([N+](=O)[O-])c3)cc2N1 116263715 DZMHPXFZEYWNCN-QHCPKHFHSA-N 431.404 2.775 0 1 IFAF NS(=O)(=O)c1cc(F)ccc1NS(=O)(=O)/C=C/c1ccc(Br)cc1 143656291 MTNSKMIFAMGTCD-BQYQJAHWSA-N 435.296 2.648 0 1 IFAF COC(=O)C1=C[C@H](OC(C)=O)[C@H](O)[C@H]2[C@@]1(C)CC[C@H]1[C@H](O)O[C@H](c3ccoc3)C[C@@]12C 144582562 ZOVBLVRDCOPISO-KRJLYNSHSA-N 434.485 2.504 0 1 IFAF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)OC[C@@]23C[C@@H]4C[C@@H](O[C@@]4(C)C2)[C@@H]31 169293613 GUDBDPPLQKZBPQ-KKAAFTITSA-N 445.468 2.652 0 1 IFAF CCn1ccc(C(=O)C[C@]2(C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587768054 ZNSFINYQOPPPPU-WYRIXSBYSA-N 438.297 2.980 0 1 IFAF COc1cc(CC[C@H](C[C@@H](O)CCc2cc(OC)c(O)c(OC)c2)OCO)ccc1O 2356371782 QCYVDCCTIVWDMX-ZWKOTPCHSA-N 436.501 2.775 0 1 IFAF COc1cc(OC)c([C@@H]2COc3c(ccc4c3[C@H](O)[C@@H](O)C(C)(C)O4)C2=O)cc1OC 2356452545 UEXMDRWEQGYGLV-DLQQFWPKSA-N 430.453 2.637 0 1 IFAF COc1cc(C=CC(=O)O[C@H]2C[C@H]3C[C@@H](OC(=O)C(C)C)C[C@H]2N3)cc(OC)c1OC 2356574871 QUYJOIZAOXSNIJ-TVFCKZIOSA-N 433.501 2.730 0 1 IFAF C[C@@]12C(=O)C[C@H]3[C@](C)(C1=CC[C@@H]2c1ccoc1)[C@H](O)[C@@H]1OC[C@]2(C)[C@@H](O)C[C@H](O)[C@@]3(C)[C@@H]12 2356638654 MWPUYUVXTZFYJY-PZVFNNFFSA-N 442.552 2.823 0 1 IFAF O=C(NCc1ccncc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1cccc(Cl)c1 169332650 IIQKMVIIGYTXEE-VQTJNVASSA-N 440.931 2.647 0 3 IFAF CN1CCN(c2nc(NCCc3ccc(O)cc3)nc(OCCCc3ccccc3)n2)CC1 13492561 BJSIBLAVYSQLDC-UHFFFAOYSA-N 448.571 2.995 0 1 IFAF CC[C@H](CO)Nc1nc(NCc2ccccc2)c2nc(NCCCO)n(C(C)C)c2n1 13538313 OJRTVAGTPUZAKG-QGZVFWFLSA-N 427.553 2.996 0 1 IFAF COc1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@H]2N)cc1 38656469 GHJQPYXMXWLRCK-QFBILLFUSA-N 438.459 2.508 0 1 IFAF CN(C)c1ccc(NC(=S)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN2CCSCC2)cc1 43527283 RQQRXAPJNLRPKP-LVCYWYKZSA-N 433.691 2.798 0 1 IFAF biogenic Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@H](O)c3ccncc3)nn2)CC1 45335844 DLPFHBFBUBWLBM-QFIPXVFZSA-N 445.523 2.743 0 1 IFAF COc1c(N2CCOCC2)cccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O 95565880 GMXAKWYTPNAAEM-UHFFFAOYSA-N 447.894 2.700 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO 95599413 BCMJULRZXHZHRC-QWJIHBKKSA-N 441.528 2.993 0 1 IFAF O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1ccccc1F 95894770 IJAJLJHCJABWGJ-FDFHNCONSA-N 439.487 2.960 0 1 IFAF O[C@@H]1CCN(c2ccncc2Nc2ncc3ccc(-c4c(F)cccc4F)nn23)C[C@H]1O 142909498 CRDMJKIEIKHCSZ-WOJBJXKFSA-N 438.438 2.745 0 1 IFAF COC1CCC2(CC1)Cc1ccc(Br)cc1[C@@]21NC(=S)N(N(C)C)C1=O 201257498 ZSUHNFJLTJBKRO-FPCQFERPSA-N 438.391 2.969 0 1 IFAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(-n3cnnn3)cc2[nH]1 586935620 FMTKGRLHBLAXPY-QGZVFWFLSA-N 431.909 2.868 0 1 IFAF N=c1[nH]c2nc(-c3sccc3S(=O)(=O)NCc3cccs3)nc-2c(Cl)[nH]1 586946424 QAVZWBWXYLORJY-UHFFFAOYSA-N 426.936 2.639 0 1 IFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(Cl)nc4[nH]3)c2c1)N1CCOCC1 586957285 WEDDAJZNKSWDAB-UHFFFAOYSA-N 445.888 2.553 0 1 IFAF COC(=O)c1nnn(Cc2cc3c4c(cccc4n2)C(=O)c2ccccc2-3)c1C(=O)OC 587105267 VWAUBRUYXMNJOK-UHFFFAOYSA-N 428.404 2.659 0 1 IFAF O=C(O)c1nc[nH]c1[C@@]1(c2ccccc2)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962961856 HOWFCLCWFBMDBC-XCLFUZPHSA-N 433.798 2.930 0 1 IFAF CC(=O)Nc1ccc(C(=O)N2CCOC[C@H]2c2cc(C(=O)NCc3ccccc3)no2)cc1 61902334 PDEXQWNTYZKUTA-NRFANRHFSA-N 448.479 2.777 0 3 IFAF C=C(C)C(=O)O[C@@H]1C2=C(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)C[C@H]2OC(=O)C(=C)[C@H]12 14782635 IPQFJABIBGZSAB-AOHITLOUSA-N 432.469 2.566 0 1 IFAF biogenic O=C(N[C@@H]1CCN2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2C1)[C@H](O)c1ccccc1 25199554 FLDYHYCDHMWJOK-BVYCBKJFSA-N 429.476 2.989 0 1 IFAF biogenic COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)N(C(=O)C(=O)N1CCOCC1)CC2 29124227 HMORVVYYXCMDPD-NRFANRHFSA-N 444.915 2.690 0 1 IFAF CCNC(=O)/N=c1\[nH]c2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1 35801423 YUHBNXYQKGLHLG-RUZDIDTESA-N 441.491 2.976 0 1 IFAF Brc1ccc2c(c1)-c1nncn1Cc1c(I)ncn1-2 45261808 LTEBSFSMLJAUDM-UHFFFAOYSA-N 428.031 2.860 0 1 IFAF O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 101050077 SDJKZQGULMYBGL-STEAMIEHSA-N 435.446 2.566 0 1 IFAF NS(=O)(=O)c1cccc(-c2noc([C@H]3CCCCN3C(=O)COc3ccccc3)n2)c1 137234061 GRLJBXCOLCXJPE-GOSISDBHSA-N 442.497 2.517 0 1 IFAF CCCC(=O)c1c(O)c(C)c(O)c(C[C@H]2C(=O)[C@H](C(=O)CCC)C(=O)C(C)(C)C2=O)c1O 169684604 CPYIAGRDDAUWHX-GUYCJALGSA-N 446.496 2.986 0 1 IFAF CC[C@@H](NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1 169694394 CJVQIOLGNVMXQD-HXUWFJFHSA-N 449.573 2.566 0 1 IFAF Cn1c2c(c3ccccc31)CCN1C(=O)[C@H]3S[C@]21[C@@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]31 254093792 ROBPMFOYMOZBLS-XMODTWTHSA-N 429.501 2.651 0 1 IFAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2cc(F)c(Br)cc2F)c1OC 587943887 ROKFUQBPCMUFMU-QMMMGPOBSA-N 434.189 2.964 0 1 IFAF CC[C@H]1ON(C(=O)OC(C)C)[C@H]2CN(CCC(C)C)C(=O)[C@H](CCSC)N2C1=O 1772605092 WWMMWXUYOOJAEO-BBWFWOEESA-N 429.583 2.722 0 1 IFAF CCOc1ncccc1-c1n[nH]c([C@@H]2CCN2C(=O)c2cc(C)ccc2-n2nccn2)n1 1772629928 PKOKFVHTQBGJKS-SFHVURJKSA-N 430.472 2.742 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(Cl)ncc3Br)CC2)cc1 1772645568 QXQAMYSUXHQLHV-UHFFFAOYSA-N 431.743 2.712 0 1 IFAF CC(C)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(N2CCOCC2)cc1 1857572146 BUZMCENIBCDCID-NRFANRHFSA-N 431.558 2.855 0 1 IFAF CN(CCc1ccccn1)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCc1ccco1 2356544484 QQAVCNWZLTYTEG-QKNQBKEWSA-N 427.618 2.524 0 1 IFAF Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4cc(OCC(=O)O)ccc43)cnc2n1 13560818 GGUGVSSBODWDCP-UHFFFAOYSA-N 441.451 2.870 0 1 IFAF CCC(=O)N(c1ccccc1)C1(COC(=O)C(C)(C)C)CCN(CCn2ncnn2)CC1 28017749 OSVCOZBTKGOSIN-UHFFFAOYSA-N 442.564 2.540 0 1 IFAF CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2cc(C)ccc2C)n(CCCC)c1=O 28231526 DVZGVZSJXJHOAV-UHFFFAOYSA-N 432.546 2.814 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC(C)C)CC31CCN(C(C)=O)CC1 95793745 WGESYJFWUORRCE-FQEVSTJZSA-N 442.560 2.534 0 1 IFAF O=C(c1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95871627 WHMFVSQRSYIDSS-ZDXQCDESSA-N 431.467 2.699 0 1 IFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]1N2CCC 95879389 PQRAXJSGUHMNBZ-LPNUEYCASA-N 435.568 2.919 0 1 IFAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2)C1CCC1 95899500 PRYLYKQBYRUEPT-RAKJYXHLSA-N 428.529 2.822 0 1 IFAF COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@]23Cl)OCO4)cc(OC)c1OC 103216128 URVVYTDBJQTEII-JQJYPRBLSA-N 448.855 2.771 0 1 IFAF CCOC(=O)[C@H](C)N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nnn[nH]1 117047286 SAPRXCUXOWRKQA-UGSOOPFHSA-N 442.907 2.611 0 1 IFAF CC(C)(CF)NC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3CO)nc12 165605511 XHJBITNPWPZMGB-QGZVFWFLSA-N 430.459 2.575 0 1 IFAF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)OC[C@@]23C[C@@H]4C[C@@H](O[C@]4(C)C2)[C@@H]31 169293612 GUDBDPPLQKZBPQ-HFRDXDSUSA-N 445.468 2.652 0 1 IFAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 299880439 MGYXAEUBVAPRHV-QKYXUNIQSA-N 428.485 2.691 0 1 IFAF COc1cc(Br)c([C@@H](N)c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1OC 586975351 NBUIDCKZCCTXPT-QGZVFWFLSA-N 433.262 2.722 0 1 IFAF COc1cc2c(cc1OC)[C@@](C)(CN1C(=O)c3ccccc3C1=O)NCC21CCOCC1 963189698 PULIXFBJONAMDU-XMMPIXPASA-N 436.508 2.867 0 1 IFAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ncc3ccccc3n2)C1 1772571641 ZTZYZZGKVUCEOE-AWEZNQCLSA-N 447.499 2.651 0 1 IFAF COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)ccc1OC(F)F 1772604031 ZUFNFHGTAJJORS-AUUYWEPGSA-N 428.476 2.744 0 1 IFAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N[C@@H](N)N(CCN(C)C)C1=O 1772610172 XFJCSIZOHWUBHG-RWLGUYTISA-N 440.632 2.592 0 1 IFAF O=C(c1ccc(Cl)cc1)N1CCN(CCN2CC[C@]3(C2)C(=O)Nc2ccccc23)CC1 1857647647 KSAJZUQQFWZUSQ-XMMPIXPASA-N 438.959 2.694 0 1 IFAF Cc1cc(C(=O)N2CCOC[C@@H](Oc3ccc(S(C)(=O)=O)cc3)C2)c(C(F)(F)F)o1 2356287802 QBPJMLZFAJKCJY-AWEZNQCLSA-N 447.431 2.930 0 1 IFAF CC(C)CCC=CC=C[C@H](O)[C@H](C)[C@H](CC=C[C@H]1OC(=O)C=C[C@H]1O)OP(=O)(O)O 2356802539 SJLWNGYDFORHDE-UHZRXMQZSA-N 444.461 2.799 0 1 IFAF CCOC(=O)[C@H]1CCCN(C(=O)c2sc3nc(C)nc(N4CCOCC4)c3c2C)C1 752903 CJHLUADBJBMDRT-HNNXBMFYSA-N 432.546 2.560 0 3 IFAF CCOc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@@H]1C(=O)NCCOCCO 4054868 XCQOEBFWEWCFMJ-FPOVZHCZSA-N 432.904 2.956 0 1 IFAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@H]1c2ccccc2C[C@@H]1O 27517887 KUSKLLYLEMXVPL-FKEBYFGASA-N 440.540 2.648 0 1 IFAF CCN(CC)CCCNc1nc(N[C@H]2CCCCNC2=O)c2cc(OC)c(OC)cc2n1 82130498 MMCPGOJPSSOGIL-KRWDZBQOSA-N 444.580 2.871 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)NCCCSC)N(C(=O)c2cc(OC)ccc2OC)C1 82219476 MSXIGJPEWWXLLG-IEBWSBKVSA-N 438.590 2.973 0 1 IFAF CCOC(=O)c1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1 95605243 WBRWXEZWKFCOEA-UHFFFAOYSA-N 439.541 2.871 0 1 IFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCC(F)(F)F)O1)NCC1CCCCC1 95887893 LOZCXWBJFMLABO-ZSYWTGECSA-N 436.515 2.635 0 1 IFAF CC(C)n1cc(C2=NCc3ccnc(OC4CCOCC4)c32)cc1C(=O)N1CCOCC1 96175981 RLRVWLCOMTUWJQ-UHFFFAOYSA-N 438.528 2.845 0 1 IFAF COCCNCc1ccc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)cn1 222012287 PJFYONWFRCIFBJ-SFHVURJKSA-N 448.506 2.833 0 1 IFAF COC(=O)C1CCN(C(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587579881 ALXYSPHFQASGDP-YKSBVNFPSA-N 439.464 2.914 0 1 IFAF COC(=O)[C@@H](C(C)=O)[C@@]1(C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962622269 CKHXQEYAAXSPKT-YZZKKUAISA-N 447.484 2.729 0 1 IFAF COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C)[C@@H]1Cc1ccccc1 1857773586 OREOCMJBMNMQFG-IRSBOBSLSA-N 441.572 2.534 0 1 IFAF CC[C@]1(O)CC[C@@H]2CC=C3OC(=C4OC(=O)C(CO)=C4OC)[C@H](C)[C@@H]3[C@H]3CCC[C@@H]1N23 2356320419 GDFVITXRPUGOCR-UCHYYYHJSA-N 431.529 2.744 0 1 IFAF O=C(Nc1cccc(F)c1)c1cc(S(=O)(=O)N2CCC3(CC2)OCCO3)ccc1F 3023716 BNHDXGWRWNWJJS-UHFFFAOYSA-N 438.452 2.745 0 3 IFAF COC(=O)[C@@H]1CN(CCc2ccccc2)CCS(=O)(=O)N1Cc1cccc(Cl)c1 96019076 LPJYIMQXCORLQG-FQEVSTJZSA-N 436.961 2.572 0 3 IFAF CC(=O)N[C@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)C1 4045446 LUXKLXZSTIOJRU-DSKINZAPSA-N 426.542 2.643 0 1 IFAF CC(=O)Nc1ccc(NC(=O)[C@H]2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)cn1 9153349 TYFWHJZUTWGBKN-INIZCTEOSA-N 448.531 2.761 0 1 IFAF Cc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)C[C@@H]2C)cc1 20181846 VXEKQEKAESLMMV-IBGZPJMESA-N 442.585 2.528 0 1 IFAF CCCN1CCN(S(=O)(=O)c2cc(Br)c(Br)s2)CC1 36221408 ZEMJXTLRZIMGJM-UHFFFAOYSA-N 432.203 2.989 0 1 IFAF Cc1ccc(-c2nc(C(=O)N3CCC[C@H](C(=O)OCCOCCN(C)C)C3)co2)cc1 82069600 FJASQGBUOWOTIU-IBGZPJMESA-N 429.517 2.624 0 1 IFAF O=C(C1CCCC1)N1[C@H](CO)[C@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)C[C@H]21 95893471 WYYALHOWWHCOLB-VSKRKVRLSA-N 426.538 2.741 0 1 IFAF CC(C)C[C@H](C(=O)OC(C)C)S(=O)(=O)c1ncn(C(=O)N(C)C2CCCCC2)n1 103176628 GIBIVAMLJSZRFI-MRXNPFEDSA-N 428.555 2.651 0 1 IFAF O=C(NC[C@H]1CCC2(CCNCC2)CO1)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1 166051415 FHNACHSLAHQRBN-JOCHJYFZSA-N 449.555 2.908 0 1 IFAF COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)Nc3ccc(=O)[nH]c3)c2n1 169704232 VEJZPSCYDZCQLW-QGZVFWFLSA-N 449.446 2.554 0 1 IFAF C[C@H](NC(=O)c1cnn2ccc(N3C[C@H](O)C[C@@H]3c3cccc(F)c3)nc12)C(F)(F)F 220046575 GZISOCBRRUTHKW-SGIREYDYSA-N 437.397 2.861 0 1 IFAF O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 261105027 HHOJHFKKQUQMQF-XAMWDVODSA-N 449.473 2.956 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 299875593 DEKGQMAFFCRJSP-LQNDIEIBSA-N 437.581 2.864 0 1 IFAF CC(=O)O[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O[P@]1(=O)c1ccccc1 470499051 HMNHGADPRMRMRU-RKBDPEJBSA-N 426.402 2.550 0 1 IFAF Cn1nc(C(=O)O)c(I)c1-c1nc2nc(C(C)(C)C)ccc2[nH]1 587181197 OKUFEJDVLSINSU-UHFFFAOYSA-N 425.230 2.959 0 1 IFAF CCN(CC)c1ccc(-c2nn(C(=O)c3ccnc(NN)c3)c(=O)c3ccccc23)c(O)c1 587665172 NSUJRDQVWGAIDY-UHFFFAOYSA-N 444.495 2.984 0 1 IFAF C[C@@H](Oc1ccc(Br)cc1Br)C(=O)NC/C=C/S(C)(=O)=O 1857578349 VNHAHMLMWAPLDC-XKEGTWDPSA-N 441.141 2.653 0 1 IFAF C[C@]1(O)CCN(C(=O)C2CCOCC2)[C@H](c2cccs2)[C@H]1NC(=O)c1ccccc1 2356298063 PUBCOEIXDTVKHU-VIZSFHNOSA-N 428.554 2.998 0 1 IFAF Cc1nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)nn2c(O)c1C 12088431 RIONZBVKYAJETH-SFHVURJKSA-N 443.529 2.791 0 1 IFAF CC(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)N4CCNCC4)cc3)n2)cc1 13588918 AKBFRMUPYJQUON-UHFFFAOYSA-N 437.525 2.684 0 1 IFAF CN1CCN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(-c4ccc(F)cc4)c3c2F)CC1 28759639 ITDXLXVEQCNFLY-UHFFFAOYSA-N 435.377 2.997 0 1 IFAF O=C1NN=C(c2ccc3nc(-c4ccc(OCCN5CCOCC5)cc4)oc3c2)[C@@H]2C[C@H]12 169159697 QVCTYOCVGJUVJQ-MOPGFXCFSA-N 432.480 2.676 0 1 IFAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n([C@H](COc2cc(F)cc(F)c2)N=O)c1OC 587945719 PVVZAIGAMAYIPV-UONOGXRCSA-N 428.344 2.556 0 1 IFAF Cc1ccncc1[C@@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963729616 JKYZWUDOVYHCEK-FXSPECFOSA-N 445.519 2.686 0 1 IFAF Cn1cc(Nc2ncc(Cl)c(NC3C[C@@H]4CN(C(=O)C(F)(F)F)C[C@H]4C3)n2)cn1 1772570217 DYHUFVDCUYDTBD-NXEZZACHSA-N 429.834 2.818 0 1 IFAF CC(C)n1cnnc1-c1cccc(N2Cc3ccc(OC[C@@H]4CN(C)CCO4)cc3C2=O)n1 1772603493 NRGCVZHEQBOONX-IBGZPJMESA-N 448.527 2.791 0 1 IFAF Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)[C@@H](c3ccccc3F)C2)nc1 1772608418 RMKKVLHHOCDXAP-HXUWFJFHSA-N 431.533 2.744 0 1 IFAF O=C(N[C@H]1CCc2cccnc21)c1cnn(C2CN(CCc3nc4ccccc4[nH]3)C2)c1 1857539934 IIUVSRQJZLJGPX-NRFANRHFSA-N 427.512 2.671 0 1 IFAF O=S(=O)(Nc1cccc(-c2cn(-c3cccc(Cl)c3)nn2)c1)c1cnc(O)nc1O 1857617927 PUMIXZKHQZSUSJ-UHFFFAOYSA-N 444.860 2.590 0 1 IFAF CC(=O)O[C@@H]1C(C)=CC[C@@H]2[C@](C)(CCC(C)=C3OC(=O)C[C@@H]31)OC(=O)C(=O)[C@]2(O)C(C)C 2356725281 CESQHLZQMYFGMZ-NSMFFSNDSA-N 448.512 2.773 0 1 IFAF CC1CCN(C(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc23)c2ccccc2)CC1 3959723 VWKHFCPEISNOGQ-SFHVURJKSA-N 430.555 2.969 0 3 IFAF CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 2487446 XHWDZMQRTRJNHD-IEBWSBKVSA-N 433.549 2.876 0 1 IFAF O=C(Cc1c(F)ccc(NS(=O)(=O)Cc2ccccc2)c1F)NCC1CCNCC1 13527407 CFISPWWFAULNRE-UHFFFAOYSA-N 437.512 2.565 0 1 IFAF COc1ccccc1N1CCN(CCc2ccc(C(=O)C(=O)N3CCCCC3)n2C)CC1 13743825 MQEMNNSHSPSDOJ-UHFFFAOYSA-N 438.572 2.594 0 1 IFAF C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@H]1C(=O)N1CC[C@H](NC(=O)OC(C)(C)C)C1 82199906 DEKGQMAFFCRJSP-TXZZDVKMSA-N 437.581 2.864 0 1 IFAF O=C(O)[C@H]1CCC[C@@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O 95872218 VLYHLCQLLVPWJM-PCCBWWKXSA-N 432.476 2.910 0 1 IFAF O=C(O)C[C@@H](O)Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586892055 RXZGDAOHLOPWOE-LBPRGKRZSA-N 443.403 2.761 0 1 IFAF NC[C@@H](Cc1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587070586 RENZFPHPJJIBNI-OAHLLOKOSA-N 434.949 2.522 0 1 IFAF CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587426286 BWCSZNXPYAMLPG-WAIKUNEKSA-N 438.411 2.677 0 1 IFAF COc1ccc([C@@]2(C(O)O)N[C@@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587807045 LKQSXXPSLUTIMW-APBUJDDRSA-N 426.282 2.694 0 1 IFAF NC[C@@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CCCO)cs1 1857558633 QPLUWFFAXUPRFK-MRXNPFEDSA-N 439.463 2.907 0 1 IFAF CC(C)C[C@@H]1NC(=O)CCCCCCCCCCCNC(=O)[C@H](C)NC(=O)C[C@@H]1O 1857585026 ATUHRQFULMOQPR-UFYCRDLUSA-N 425.614 2.804 0 1 IFAF 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433.247 2.622 0 1 IFAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)NC(=O)OC1CCCCC1 34874149 KORMDLJAEKFPQK-MJGOQNOKSA-N 437.537 2.607 0 1 IFAF CC(C)C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O 40651222 YUTFDOKLZTWOIW-FDFHNCONSA-N 440.540 2.889 0 1 IFAF O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3cccs3)CC2)c(F)c1 45497655 SXMRZWZYZNTAJW-KRWDZBQOSA-N 442.520 2.826 0 1 IFAF COc1ccccc1N1CCN(CCCNS(=O)(=O)c2ccc3ncccc3c2)CC1 73163482 YXULGEGYBDDAJU-UHFFFAOYSA-N 440.569 2.734 0 1 IFAF NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccccc3)n2)C1 82133356 HWFRATUYHXITLV-IBGZPJMESA-N 447.514 2.957 0 1 IFAF COc1ccc(NC(=O)N[C@@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1 95907356 XJJMOYLBPQNSEP-IOMROCGXSA-N 445.491 2.684 0 1 IFAF COc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4ncccc4-c4ccccc4)C[C@H]3C2)n1 167079427 YYBANKWOJWWTMC-HDICACEKSA-N 431.496 2.764 0 1 IFAF O=C1[C@@H]2[C@H]3C=C[C@@H](CCC3)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 167795617 JWYMJWDIWFHMKV-DEPWHIHDSA-N 443.979 2.620 0 1 IFAF C[C@@H]1CCN(c2nc(N)c3ccsc3n2)CCN1C(=O)c1ccccc1-n1nccn1 169347342 HZJTWMIUOYBHLN-CQSZACIVSA-N 434.529 2.595 0 1 IFAF CO[C@@H]1OC2=CC[C@@H]3C(=O)NC(=O)[C@@H]3[C@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 299847559 CWAWZNHFJPDBBH-RENXNQFISA-N 449.503 2.953 0 1 IFAF C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3cnn(CCOC)c3)ncc2Cl)c1 473108520 MTDJJMFQQXOEPJ-UHFFFAOYSA-N 427.896 2.875 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)[C@@H](C)O)cc1 586937299 LOCDBEQRHMEAQW-QLJPJBMISA-N 429.420 2.991 0 1 IFAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(-n3cnnn3)ccc2[nH]1 587180618 ILKUXGRXBQJMIS-SECBINFHSA-N 434.245 2.978 0 1 IFAF N[C@H](Cc1ccc(I)cc1)c1nc2nc(Br)c[nH]c-2n1 587183659 GDCZNXFUSCQXPM-SECBINFHSA-N 444.074 2.914 0 1 IFAF O=C(O)c1nn(Cc2nc3ccc(Br)cc3[nH]2)cc1I 587185547 LGMZOZROWQQVHU-UHFFFAOYSA-N 447.030 2.873 0 1 IFAF COc1cc2c3c(c1)O[C@]1(C[C@H]4CN(S(=O)(=O)c5ccc(C)cc5)C[C@@H]41)[C@@H](C2)C3=O 587447922 GLMBVJCLPVWWQS-HTIQSUCMSA-N 425.506 2.830 0 1 IFAF 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CC(C)C[C@@H]1C(=O)N([C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1 473198702 VBEJBTCSXMXZFG-UDTPNQRGSA-N 432.517 2.511 0 1 IFAF COc1ccc(Cc2nc3cc(Cl)cc(F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956539 CTIRBNWXWWLIGX-UHFFFAOYSA-N 439.896 2.976 0 1 IFAF CC(C)C[C@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(O)nc(O)nc2[nH]1 587141330 PHZMHTQTFAYGAM-NSHDSACASA-N 429.861 2.622 0 1 IFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C(=O)N(C)C(=O)c2cc(OC)cc(OC)c21 587474010 BNNBZEJLFMHHIO-QHCPKHFHSA-N 425.437 2.835 0 1 IFAF COc1ccc(CNS(=O)(=O)c2ccc(NC(=O)[C@@H](O)CC(C)C)cc2)cc1OC 1772623973 JDFZQQHLBFEEDP-SFHVURJKSA-N 436.530 2.528 0 1 IFAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3c(CO)cccc3s1)CCNC2 1857602525 CLARJMAGTGTWSY-UHFFFAOYSA-N 446.598 2.727 0 1 IFAF C[C@]1(O)CCN(C(=O)N2CCOCC2)[C@@H](c2ccccc2)[C@H]1NC(=O)c1ccc(F)cc1 2356289280 SGOQZBCFPRJGFK-IMSXRSKXSA-N 441.503 2.574 0 1 IFAF CO[C@@H]1[C@H](O)CCC(C)=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@@]32C(=O)C[C@H]1O 2356680800 VDFBOYQHOXIVOC-NOUFNERZSA-N 433.589 2.782 0 1 IFAF CC[C@H]1CCCCN1CCNC(=O)CCS(=O)(=O)c1ccc(Br)cc1 8662540 XLQFAQQLUIJNFN-INIZCTEOSA-N 431.396 2.994 0 3 IFAF CCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)NCc4ccccc4)cc3)cc21 13678898 HHDHLJDXAFREMC-UHFFFAOYSA-N 446.507 2.801 0 1 IFAF CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1C[C@H]3C[C@@H]1CN3)c1cc(Cl)ccc1-2 13796229 BXSKDAQJLJZNAJ-ZIAGYGMSSA-N 429.908 2.967 0 1 IFAF CC(C)(Oc1ccccc1Cl)C(=O)NC1[C@H]2CC3C[C@@H]1CC(S(N)(=O)=O)(C3)C2 28883357 IKXWOMITWYKYSN-SQBWKFEKSA-N 426.966 2.849 0 1 IFAF NC(=O)c1ccccc1OCCc1cccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1 40414194 YDBRLTBTNWPQGH-UHFFFAOYSA-N 449.551 2.882 0 1 IFAF CN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCCC1 95797345 LKWCOTDHYCTJLE-SDMDGQQVSA-N 433.552 2.671 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)C 95861882 VXFJIZOVTNBNAE-PNLZDCPESA-N 446.592 2.923 0 1 IFAF CO[C@H]1CC[C@@H](CN2C(=O)CNc3ncc(-c4ccc(-c5nc[nH]n5)nc4C)nc32)CC1 113219593 KVEPKTYZFVUHKX-SHTZXODSSA-N 434.504 2.596 0 1 IFAF CO[C@@H]1CO[C@H](c2c(NC(=O)c3csc(-c4ncccc4C)n3)cnn2C)CC[C@H]1N 216890698 NCLVNWAXZPPDBJ-XOKHGSTOSA-N 442.545 2.693 0 1 IFAF COc1cc(-n2c3c(c4nc[nH]c(=N)c42)COC3)ccc1NC(=O)Cn1ccc(C(C)C)n1 1857562262 FIMHISQBEFDIKY-UHFFFAOYSA-N 447.499 2.830 0 1 IFAF CC[C@H](C1CCN(C(=O)c2cnn(-c3nc(=O)c4cccn4[nH]3)c2C)CC1)C(F)(F)F 1857605436 OICZIZKFAWMFAI-OAHLLOKOSA-N 436.438 2.957 0 1 IFAF COC(=O)c1c(C)cc(OC)c(CO)c1Oc1c(O)c(C)c(O)c2c1[C@H](OC)OC2=O 2356334599 KAZAKDLGJUTQKY-OAQYLSRUSA-N 434.397 2.610 0 1 IFAF Cc1ccc2oc(=O)c3cnn(CC(=O)N4CCN(Cc5ccc(F)cc5)CC4)c3c2c1 206492864 CBAIYXVITJDOMD-UHFFFAOYSA-N 434.471 2.935 0 3 IFAF CCOC(=O)c1cnc(N(C(=O)c2ccccc2)N2C(=O)C=C(C)C2=O)nc1C(F)(F)F 13818124 OBAQDZOSQCJNLB-UHFFFAOYSA-N 448.357 2.549 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95889029 WYZUIPGVVUKYGY-IMFGXOCKSA-N 442.443 2.933 0 1 IFAF CNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95889471 UJWSMQVYJQZYBH-YXJHDRRASA-N 443.525 2.517 0 1 IFAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C4CCCC4)nn3)O[C@H]2CO)cc1 95903191 AEHUBNOKDRALPB-CBQOVEMMSA-N 448.589 2.521 0 1 IFAF O=S(=O)(c1ccc(C(F)(F)F)nc1)N1[C@H]2c3c[nH]nc3C[C@@H]1c1cc(F)cnc12 96906473 DBBDPKUPNWYZPS-CJNGLKHVSA-N 425.367 2.749 0 1 IFAF CCN(CC)CCN1C(=O)C(=O)[C@@H](C(=O)c2ccccc2)[C@@H]1c1ccc(OC)cc1OC 169719351 FXISTMYSHLWZMB-YADHBBJMSA-N 438.524 2.997 0 1 IFAF C/C=C(\C)[C@@H]1CC[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1C(=O)[C@H]1C(=O)N[C@H](C[C@](C)(O)C(=O)O)C1=O 169721108 DKNBWAFULNYPTO-PQDAFLRMSA-N 447.572 2.756 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)Cc2ccccc2OC)C1 299886035 WLYAFOIVTJHWLO-CWJKEVGVSA-N 434.577 2.547 0 1 IFAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1)CC2=O 587488825 RIZMUHIBSWSMDA-CWTRNNRKSA-N 433.482 2.803 0 1 IFAF CC(C)C(=O)c1c(C(F)(F)F)[n+](=O)c2cc(N(C)C)c(N3CCOCC3)cc2n1O 653700734 RDYGUDVLAXDQNE-UHFFFAOYSA-N 429.419 2.553 0 1 IFAF C[C@H](Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccnn1C 653755653 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2.909 0 1 IFAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccccn5)C[C@H]34)cc2)cc1 95871504 PXAZJLNLUTYWKB-OYRHQHFDSA-N 443.503 2.569 0 1 IFAF O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1cccc(F)c1 95893383 ZREAYMGOGQLYFI-FDFHNCONSA-N 439.487 2.960 0 1 IFAF CNC[C@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1 204159952 LCWWFMHHNQAPDZ-IBGZPJMESA-N 448.527 2.766 0 1 IFAF COCCOc1ccc(N2CCOc3cc(S(=O)(=O)Nc4ncns4)ccc32)cc1 205736788 HXHPBTSNRYEEHP-UHFFFAOYSA-N 448.526 2.895 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1 206887851 AEZZJXJIJFSUEM-JOCHJYFZSA-N 447.474 2.862 0 1 IFAF CC(C)C1=C2[C@@H]3CC[C@@H]4[C@H](O)O[C@@H]5[C@H](O)CO[C@@H]6O[C@H]([C@@H]4[C@@]65O)[C@]3(C)CC[C@]2(C)CC1 257419939 FTZQOXPOWUWXJV-GCCXLMDVSA-N 434.573 2.746 0 1 IFAF endogenous,in-man C[C@H](NC(=O)c1cnn2ccc(N3C[C@H](O)C[C@H]3c3cccc(F)c3)nc12)C(F)(F)F 261103729 GZISOCBRRUTHKW-PEYYIBSZSA-N 437.397 2.861 0 1 IFAF COc1cc(CC(c2nn[nH]n2)c2nn[nH]n2)cc(Cl)c1OCc1ccc(C)cc1 473156196 SWIMQMKLFVQJNR-UHFFFAOYSA-N 426.868 2.637 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3c(Cl)ccnc3[nH]2)C(C)C)cc1 586933212 NLICTNGVNKMXAS-MRXNPFEDSA-N 435.937 2.923 0 1 IFAF COc1cc2c3c(c1)O[C@H](c1cn(CC(=O)N4CCOCC4)c4ccccc14)[C@@H](C2)C3=O 587444862 RGKTWUUXJGXGEX-BVZFJXPGSA-N 432.476 2.997 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C2/NCCNC2=O)(c2ccccc2)N1 587796631 QPHSGCNGFJIEAO-DGVZJDRSSA-N 430.321 2.969 0 1 IFAF COc1cccc2c3c(cnc12)CCN[C@]31CN(C(=O)OC(C)(C)C)CC[C@@H]1C(=O)O 963060579 TXWXQENCAHDTJD-MWTRTKDXSA-N 427.501 2.926 0 1 IFAF CN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5(F)CCNCC5)c4n3)nnc21 1857597595 HVQKSMUBAKDZPC-UHFFFAOYSA-N 448.506 2.672 0 1 IFAF C[C@@H]1CCC[C@@H]2C=C(C(=O)O)[C@H](C)C[C@]23OC(=O)[C@]2(C)C(=O)[C@@H](CO)[C@@H](O[C@@H]23)[C@H](C)C1 2356621557 HGKUHIRTTIFEDN-ZUZZRANQSA-N 434.529 2.747 0 1 IFAF COc1ccc(N(C)C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3nsnc23)cc1 15943993 CSSADNGLQFHWFP-INIZCTEOSA-N 432.527 2.516 0 3 IFAF CCOc1ccccc1C1=NO[C@@H](c2ccoc2)[C@@H]1C(=O)NCCCN1CCCC1=O 4153468 JYDDBQRJQKWANF-IRLDBZIGSA-N 425.485 2.899 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)c2cccc(Oc3ccccc3)c2)C1 4546526 AJPCHPGZUBXZTC-YADHBBJMSA-N 426.513 2.987 0 1 IFAF C[C@H]1CN(S(=O)(=O)c2cccc3ccccc23)[C@H](C)CN1C(=O)[C@@](C)(O)C(F)(F)F 13804117 MJXDBAORYYDXKE-IQUTYRLHSA-N 444.475 2.763 0 1 IFAF CCOC(=O)[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2C 26470168 PNZRJDWZPRCYEG-FXUDXRNXSA-N 443.281 2.862 0 1 IFAF CCOC(=O)COc1cccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)c1 26848987 HCFHMWMIALGRQP-UHFFFAOYSA-N 432.420 2.922 0 1 IFAF O=C(N[C@H](Cc1ccccc1)C(=O)CCCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1 28016041 OCCYDXOFQKDGHX-RTWAWAEBSA-N 436.508 2.843 0 1 IFAF C[C@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(F)c(F)c1 95581001 SGLNMMAPIOUVCB-OAHLLOKOSA-N 446.473 2.651 0 1 IFAF COCCNCc1cncc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)c1 221139238 UYYHTUSACVZJJW-IBGZPJMESA-N 448.506 2.833 0 1 IFAF COc1cccc2nc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c12 586940466 STDNWDLFPCVXBU-KRWDZBQOSA-N 428.514 2.522 0 1 IFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C(=O)OCC)C(=O)C[C@@H]1C(=O)OCC 587476668 ACDZPWPLGUDUFE-PXAQALGRSA-N 432.469 2.770 0 1 IFAF CC(C)(C)OC(=O)NCCN1CCC[C@]2(C1)N[C@H](C(=O)O)Cc1c2cnc2ccccc12 963231770 YOHUKACJJPGMDX-GBXCKJPGSA-N 440.544 2.650 0 1 IFAF O=C(NCc1ncccc1F)c1csc(CCNCCc2nc3cccc(F)c3[nH]2)n1 1857618039 OAJBKJWRLCYNEF-UHFFFAOYSA-N 442.495 2.997 0 1 IFAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1Cc1sc(=N)[nH]c1[C@H]2CC(=O)Nc1cccc(O)c1 2356811573 BPNZZHDNXIVLAP-KOCIQDSWSA-N 431.558 2.706 0 1 IFAF COc1ccc(C[C@H]2COC(=O)[C@]2(Cc2ccc(OC)c(OC)c2)OC(C)=O)cc1OC 14646909 NPBCPNXLLFVLDR-MHECFPHRSA-N 444.480 2.981 0 1 IFAF biogenic CC(=O)c1ccc(OCCCN2CC[C@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C2)cc1 26828067 JWVSNNPXFZNTNU-LPHOPBHVSA-N 433.549 2.762 0 1 IFAF CN1CCN(c2nnc3n2-c2ccc(Br)cc2C(c2ccccn2)=NC3)CC1 39247028 OYHHZNNSMRZNNX-UHFFFAOYSA-N 438.333 2.528 0 1 IFAF C[C@H]1COCCN1C(=O)c1ccc(Cl)cc1NS(=O)(=O)c1cccc2nccnc12 40764463 GTFGMVIPJXVJOV-ZDUSSCGKSA-N 446.916 2.945 0 1 IFAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@@H](C(C)C)N3)cc1 82206482 NVPUOODZGVTWRQ-FQEVSTJZSA-N 435.528 2.914 0 1 IFAF O=C(O)/C(=C1/OCO/C1=C(/C(=O)N1CCC[C@H]1C(=O)O)c1ccccc1)c1ccccc1 85979579 KESWVSRYMSRQLW-FDMRQPAOSA-N 435.432 2.974 0 1 IFAF Cc1c(Nc2ccc(C#N)cc2F)nc2c(/C=C3\NC(=O)NC3=O)cnn2c1NC1CC1 205052043 OLJOZGWNBSVHIP-APSNUPSMSA-N 432.419 2.547 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc(F)cc(C(=O)O)c2[nH]1 586946239 PJHYQZSVXZSSEJ-CYBMUJFWSA-N 433.461 2.833 0 1 IFAF O=C(C[C@@H]1Nc2ccccc2NC1=O)Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587553591 COXLZNGJLGMXGG-SFHVURJKSA-N 442.435 2.864 0 1 IFAF Cc1ccc([C@]2(c3ncccc3C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1C 963221200 WTCSQOMGUJPLIU-WOVHNISZSA-N 441.535 2.780 0 1 IFAF CCOC(=O)[C@H]1CCN(C(=O)OCc2ccccc2)CC[C@]12c1c(cnn1C)CCN2C 963956569 YOPZWLNFSQWTID-HYBUGGRVSA-N 440.544 2.715 0 1 IFAF Cc1cc(-c2nc3cnc(N4CCOCC4)nc3n2[C@@H](C)c2ccccc2)cn(C)c1=O 1772614040 XGQYJSNULLYRTM-KRWDZBQOSA-N 430.512 2.946 0 1 IFAF COC(=O)C1=CN(C)C(=O)[C@@H]2C(CN3CCN(Cc4ccc(Cl)cc4)CC3)=CC[C@H]12 1857555209 JXUVPSVCCVEXOU-TZIWHRDSSA-N 429.948 2.549 0 1 IFAF O=C(O)C[C@@H]1CCN(C(=O)Nc2ccc(F)cc2)C[C@H]1CCN1CCC(C(=O)O)CC1 2356812256 BIYRERUFOZATLS-DLBZAZTESA-N 435.496 2.957 0 1 IFAF C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1 13478983 MFZRVIZLFDIOQP-JIUFZMQLSA-N 436.512 2.673 0 3 IFAF CC[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3C(=O)C2CC2)C1 9429446 XUVDRLNSIDTRLT-RYRKJORJSA-N 447.601 2.690 0 1 IFAF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)CN4CCC(CN)CC4)cccc2-3)cc1 13492134 PBKXLPOHQNEBHD-UHFFFAOYSA-N 445.523 2.906 0 1 IFAF COc1ccc(Cc2cnc(N)nc2N)cc1OCCCCN1C(=O)c2ccccc2C1=O 13532488 IOXBFROQBBWJBD-UHFFFAOYSA-N 447.495 2.696 0 1 IFAF NC[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1 13604307 JPLUPRIZLHXUPQ-INIZCTEOSA-N 440.503 2.911 0 1 IFAF O=C(NCC(=O)N(CCN1CCOCC1)C1CCCC1)c1cc2cc(Cl)ccc2[nH]1 28126310 IWLKHNNMZIAIGM-UHFFFAOYSA-N 432.952 2.655 0 1 IFAF CC(C)C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N[C@H]1C(=O)N(C)N=Cc2ccccc21 28899885 XFMNJQXJJFEFMB-RBBKRZOGSA-N 438.503 2.563 0 1 IFAF Cc1cc([C@@H](OC[C@@H](O)CNCCN)c2ccncc2)c2cc(Br)ccc2n1 49048981 IICUDTKHXAPGKE-UWJYYQICSA-N 445.361 2.716 0 1 IFAF CC(=O)Nc1nc(CN2CCC(COc3cccc4nc(N)nc(N)c34)CC2)cs1 62260400 FJXLBHKKIIJOCH-UHFFFAOYSA-N 427.534 2.500 0 1 IFAF COc1ccc([C@@H]2C=C(c3ccccc3)N=C3SC(S(N)(=O)=O)=NN32)cc1OC 72183988 ABNJJOAZSFXCDN-HNNXBMFYSA-N 430.511 2.764 0 1 IFAF Cc1cccc(C(=O)O[C@@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@H]4C=C[C@@]32O4)c1 103108569 YNTRIKTWDJSOCJ-DLBZZEGUSA-N 425.506 2.531 0 1 IFAF Cc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)N[C@H]3CN4CCC3CC4)c2n1 139667847 JJBJQNUONRHVFX-LEWJYISDSA-N 449.534 2.737 0 1 IFAF CC(C)CN(Cc1ccc(N2CC[C@H](C(N)=O)C2)cc1)S(=O)(=O)Cc1ccccc1 224291644 QLHSHYNJLXNPCG-NRFANRHFSA-N 429.586 2.986 0 1 IFAF COc1cc(Br)c([C@@H](N)c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1OC 586976026 RXHPLVUDCLYUQF-OAHLLOKOSA-N 442.291 2.637 0 1 IFAF CC(=O)N[C@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587114855 XQFTVQYZTVIMIO-QGZVFWFLSA-N 426.420 2.629 0 1 IFAF COc1ccc(Cl)c2c1CCN[C@@]2(c1cccs1)[C@H](C)N1CCN(CCO)CC1 963271250 TVNDYJXGSZFXBB-KSFYIVLOSA-N 436.021 2.798 0 1 IFAF COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@@]21NC(=N)N(CC(N)(F)F)C1=O 1772602326 XXSIMBMDYZVQKH-WWRGRJRASA-N 448.514 2.720 0 1 IFAF Cc1ccccc1C(=O)N[C@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O 28012943 VAFYRBBLYXKEBH-RTWAWAEBSA-N 436.508 2.761 0 1 IFAF CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccccc1 36518651 HSIRJJUCSDDUHB-UHFFFAOYSA-N 436.487 2.769 0 1 IFAF Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccc3)cc2)sc1S(=O)(=O)NCCO 38854483 VCIWHWASQAFMAI-UHFFFAOYSA-N 445.566 2.595 0 1 IFAF Cc1cc(C)cc(-c2nnc(CC(=O)N3CCC(n4c(=O)[nH]c5ncccc54)CC3)o2)c1 45371759 QTWAIWABHFQGQO-UHFFFAOYSA-N 432.484 2.798 0 1 IFAF CC[C@@H](Sc1n[nH]c2c3ccccc3nc-2n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 103873026 DQLKSKSIFSFETC-OAHLLOKOSA-N 442.526 2.615 0 1 IFAF O=C(Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12)N1CC[C@H](O)C1 118237480 JSJOUFCSIYXYAC-WMLDXEAASA-N 428.443 2.948 0 1 IFAF COc1ccc(CNc2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2Cl)cc1 299825833 CJYBOZWIMUCSPI-UHFFFAOYSA-N 425.942 2.587 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)c(F)c(F)c3[nH]2)[C@@H](C)O)cc1 586939959 YJAGPISBQJCDFJ-ANRSDYALSA-N 431.848 2.904 0 1 IFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CO)(c2ccc(S(C)(=O)=O)cc2)N1 587848697 ILZFMTAROXPNRK-BBATYDOGSA-N 428.323 2.762 0 1 IFAF COc1cccc(Nc2c(C(N)=O)cnc3c(C)c(S(=O)(=O)c4ccccc4)nn23)c1 653787447 RRKOMNZJZUGUEB-UHFFFAOYSA-N 437.481 2.722 0 1 IFAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2c(-c3ccccc3)nn3cc[nH]c(=O)c23)N1 963238708 WDBDBIGOTGTEGH-SIKLNZKXSA-N 437.459 2.926 0 1 IFAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@H](NCc2cccc(F)c2)C[C@H]1O 2356387092 HKGOKDZERDQGSS-CJRSTVEYSA-N 437.515 2.885 0 1 IFAF COc1cc(C=CC(=O)NCCCCNC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O 2356425001 CHEMZHJQHCVLFI-UHFFFAOYSA-N 440.496 2.854 0 1 IFAF CC[C@H](C)N1C(=O)[C@@H]2[C@H](Cc3c[nH]c4ccccc34)N[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O 2356747640 KORZJRHCDXYWAD-SZWSXPSKSA-N 442.519 2.930 0 1 IFAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758524 GSCJAGUHGMEZGD-PKOBYXMFSA-N 431.533 2.582 0 1 IFAF O=C(Nc1nc2ccc(Cl)cc2s1)[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 9693204 DHKFWDLTMFZXOQ-JTQLQIEISA-N 425.923 2.712 0 1 IFAF COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@@H]1[C@@H](OC(C)=O)[C@@H]1[C@@H](c3ccoc3)OC(=O)[C@@H](C)[C@@]12O 14928933 QETYWMYOXJVXOY-NGKYRBNCSA-N 434.485 2.792 0 1 IFAF CCNC[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 38841022 VJYQAJRYRDRRCI-GFCCVEGCSA-N 446.429 2.937 0 1 IFAF CS(=O)(=O)N1CCC(CN[C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72101728 RNCJRUNPCIGKIK-GOSISDBHSA-N 428.480 2.846 0 1 IFAF C[C@H](c1ccccc1)N1CCN(CCC(=O)N2c3ccccc3C[C@@H]2C(=O)N(C)C)CC1 84723752 YFJRHVMEDJHMGJ-HYBUGGRVSA-N 434.584 2.801 0 1 IFAF O=C(NC1CCCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccncc4)cc3)[C@H]2C1 95797236 UNAUWIBTTZCXBK-AKFKNWHVSA-N 434.540 2.762 0 1 IFAF O=C(Nc1ccc(O)cc1)[C@H]1CCN(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1 148754013 CQNXRFKXUWYTAR-KRWDZBQOSA-N 442.947 2.655 0 1 IFAF CN(Cc1ccc([C@@H](O)CO)cc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1 299834381 LJBXWGVECYNLLM-QFIPXVFZSA-N 440.521 2.785 0 1 IFAF CCn1c(=O)c2c(nc(-c3ccc(OCCN(C)c4ccccn4)cc3)n2CC)n(C)c1=O 299837914 PPQGSVPTVPKDRH-UHFFFAOYSA-N 448.527 2.514 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(=O)O)cc3[nH]2)C(C)C)cc1 586933081 MJFIONIWYCCFJX-IBGZPJMESA-N 444.513 2.573 0 1 IFAF NS(=O)(=O)c1cccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c12 587156343 LYAKVKUHGUSCPW-UHFFFAOYSA-N 446.485 2.817 0 1 IFAF C[C@H](Oc1ccccc1)C(=O)NCc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 587225294 PIERPRAKGHUEAF-NSHDSACASA-N 427.404 2.940 0 1 IFAF CCOC(=O)C1=C[C@@H]([C@]2(C)NC3(CC3)Cc3ccc(Br)cc32)C(=O)N(C)C1=N 961611970 DVIPECVHFYHFIX-OXQOHEQNSA-N 446.345 2.898 0 1 IFAF CS(=O)(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4Cl)CC3)c2C1 1772576358 PBSYODFPTYEGSS-UHFFFAOYSA-N 440.928 2.540 0 1 IFAF NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C[C@@H]3CCNC3)c2n1 1772589458 PKHXAHNPTNZSSF-ZCFIWIBFSA-N 439.084 2.656 0 1 IFAF Cc1nnc([C@H](CO)NC(=O)c2c(C)nc3c(OCc4c(F)cccc4F)cccn23)o1 1772589687 JXSISAVTTAVXPJ-INIZCTEOSA-N 443.410 2.655 0 1 IFAF CC(C)(C)N1C(=O)c2ccccc2NC(=O)[C@@H]1C(=O)Nc1ccc(N2CCOCC2)cc1 199248962 GZEUZBRBRRCBLW-FQEVSTJZSA-N 436.512 2.723 0 3 IFAF NS(=O)(=O)c1cc(NCCNC[C@H](O)COc2cccc3ccccc23)ccc1Cl 13861218 NUPOPPYKLMMBNH-KRWDZBQOSA-N 449.960 2.582 0 1 IFAF CCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)Cc1cccc2ccccc12 27327013 XWPMWIRSEUHFET-NHCUHLMSSA-N 439.556 2.513 0 1 IFAF C[C@H](c1nc2ccccc2c(=O)n1N1CCN(C)CC1)N(C)C(=O)Nc1ccc(F)cc1 28368842 LKRUNXUJUFCVMX-MRXNPFEDSA-N 438.507 2.644 0 1 IFAF COC(=O)[C@H](Cc1cn(SC(C)(C)C)c2ccccc12)NC(=O)[C@H](N)CCCCN 29401286 AGEVNELQBRAQOC-MSOLQXFVSA-N 434.606 2.593 0 1 IFAF CCC(C)(CC)OC(=O)CCNC(=O)C1=NO[C@@H](C(O)(C(F)(F)F)C(F)(F)F)C1 34630865 RDFDOTFEEZLXTI-SNVBAGLBSA-N 436.349 2.615 0 1 IFAF CNC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)n1 36348641 CFVFPPBLSQGGFD-UHFFFAOYSA-N 434.456 2.945 0 1 IFAF NC(=O)CN(Cc1nc2ccccc2s1)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O 64526994 CJYAOYIBHQVMHO-UHFFFAOYSA-N 435.465 2.512 0 1 IFAF CS(=O)(=O)N(CCO)c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cn1 72142536 SRJYCUWWNQFSQR-UHFFFAOYSA-N 445.549 2.619 0 1 IFAF Cc1c(Cn2c(CN)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F 84688797 KHOQQKGARVDVPZ-UHFFFAOYSA-N 439.463 2.524 0 1 IFAF CN1CCN(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1=O 103285389 OUGAZDLWIKVYON-UHFFFAOYSA-N 428.452 2.655 0 1 IFAF Cc1nc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)no1 113076868 PCXVMCNZYGPOKL-HXUWFJFHSA-N 448.458 2.918 0 1 IFAF C[C@@H]1CN(Cc2c[nH]nc2-c2ccc(C(N)=O)[nH]2)CCN1c1ccc(C(F)(F)F)cn1 115172025 YUFZXBIDIMTPEA-GFCCVEGCSA-N 433.438 2.628 0 1 IFAF NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ncccc2F)c2ccccc21 148364541 CCLCXCSQMNLCLG-BZNIZROVSA-N 428.399 2.685 0 1 IFAF O=C(O)CNC(=O)c1ncc2c(cc(-c3ccccc3)c(=O)n2Cc2ccccc2)c1O 169710892 KYPNOAMYODHCPO-UHFFFAOYSA-N 429.432 2.632 0 1 IFAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(Br)cn1 221677175 RBAOXXAHDHLUBH-IGJMFERPSA-N 426.246 2.652 0 1 IFAF CC(C)(C)OC(=O)N1CC2(C1)OC[C@@]21c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962674616 VSSYIIHRQVGHJI-DNQXCXABSA-N 439.512 2.548 0 1 IFAF CC[C@@H](N[C@@H](C)CC(=O)NCCO)c1ccc(Cl)c(C(=O)c2ccc(N)nc2)c1F 1772609138 NYWZYWQVRAKWGX-BLLLJJGKSA-N 436.915 2.615 0 1 IFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccn2)C[C@H]1c1ccc(F)c(F)c1 1772641316 QDZFSLQREKRRCT-IBGZPJMESA-N 435.496 2.575 0 1 IFAF COC(=O)[C@]1(Cc2ccc(O)c(CC(C)=O)c2)OC(=O)C(O)=C1c1ccc(OC)cc1 1857551009 GBICKRVPGNZDMS-HSZRJFAPSA-N 426.421 2.513 0 1 IFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)Nc1ccsc1 2356533467 GOVXHNZQNSCERO-DYXWJJEUSA-N 440.617 2.797 0 1 IFAF CC(=O)N1CCCc2cc(S(=O)(=O)N[C@@H](C(=O)NCc3ccccc3)C(C)C)ccc21 20239775 RSLSANPSYDQVEL-JOCHJYFZSA-N 443.569 2.605 0 1 IFAF Cc1c(Cl)nc(NC2Cc3ccccc3C2)c(=O)n1CC(=O)Nc1cccc(CN)c1 28391257 OBMQOOSNFCFPBL-UHFFFAOYSA-N 437.931 2.882 0 1 IFAF Cc1ccc(Cl)c(S(=O)(=O)N[C@@H](CCC(=O)NCC(C)C)C(=O)NCC(C)C)c1 40901580 VHLKKYBXRMLBBX-KRWDZBQOSA-N 446.013 2.620 0 1 IFAF Cc1cc(Nc2nc(N3CCN(C(=O)Cc4ccccc4C)CC3)nn3cccc23)n[nH]1 66074438 MOTZDDUFTNAMKW-UHFFFAOYSA-N 430.516 2.704 0 1 IFAF O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 101023864 HHOJHFKKQUQMQF-CPLUKWAASA-N 449.473 2.956 0 1 IFAF Cc1cc(S(=O)(=O)Nc2nc3sc(C)c(C)c3c(=O)n2N)c(S)cc1Cl 101695085 JDLIGDZVFBWYDE-UHFFFAOYSA-N 430.964 2.840 0 1 IFAF COC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccc(C)cn1 114684890 DEGXQWCMHKXWLT-HNNXBMFYSA-N 439.863 2.600 0 1 IFAF COc1ccc(CCNC[C@H](O)COc2ccc(CNC(C)=O)cc2Cl)c(OC)c1 169335394 IRMVEGZBBCOKQL-SFHVURJKSA-N 436.936 2.565 0 1 IFAF COC(=O)[C@@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CCCO 261184067 WVYIUPVTXSPATQ-YYIAUSFCSA-N 429.298 2.783 0 1 IFAF O=c1ccc2ncc(F)cc2n1CCN1CCC(NC(=S)NCc2ccccc2)CC1 299826667 MZZSWOKPKLYZMA-UHFFFAOYSA-N 439.560 2.664 0 1 IFAF COC(=O)c1cc(Cl)c2[nH]c(CNS(=O)(=O)c3ccc(F)c(F)c3F)nc2c1 587133824 BSTVMXISGQQIOO-UHFFFAOYSA-N 433.795 2.899 0 1 IFAF COc1ccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)cc1 1772618786 ZBGIEBBDSMCITM-UHFFFAOYSA-N 439.415 2.785 0 1 IFAF COC(=O)c1ccc2nc(CO[C@H]3CN(Cc4ccc(C(=O)O)cc4)C[C@@H]3F)[nH]c2c1 2356302096 LUVDZNRGACZYON-LPHOPBHVSA-N 427.432 2.787 0 1 IFAF COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)c2cccs2)c1 198838135 NRXVBUVTEMPXOZ-OALUTQOASA-N 441.553 2.669 0 3 IFAF O=C(O)CCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)Nc2ccccc2)c1=O 25219199 ONTHCFDGJPVUMH-CVEARBPZSA-N 438.484 2.693 0 1 IFAF biogenic Cc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Cl)CS[C@H]23)c(-c2ccccc2)s1 26157512 UDAVMBPRJKNVGG-RDTXWAMCSA-N 449.941 2.596 0 1 IFAF CCN(C)C(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(C)cc3)nn2)CC1 96927809 DHCFJPZPRBWFOO-UHFFFAOYSA-N 432.619 2.842 0 1 IFAF CC(C)(Oc1ccccc1Cl)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](S(N)(=O)=O)(C3)C2 101101545 IKXWOMITWYKYSN-VHCXDXQZSA-N 426.966 2.849 0 1 IFAF COc1cc(OC)cc(N(C[C@H](O)CO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 168949836 DDNOUEXAVDQPMR-SFHVURJKSA-N 435.484 2.539 0 1 IFAF COC1CCC2(CC1)Cc1ccc(Br)cc1[C@]21NC(=S)N(N(C)C)C1=O 201257463 ZSUHNFJLTJBKRO-DNOPENIRSA-N 438.391 2.969 0 1 IFAF C[S@](=O)CCCCNC(=S)SCCSC(=S)NCCCC[S@](C)=O 1857559058 CSNKRAXNVRKGEB-ZEQRLZLVSA-N 448.792 2.519 0 1 IFAF COC(=O)[C@@H]1CN(C2CCCC2)CCS(=O)(=O)N1Cc1ccc(C(F)(F)F)cc1 96020343 CIZLDMNEYZPHPX-KRWDZBQOSA-N 434.480 2.637 0 3 IFAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(=O)CC(C)=O)CC2 13432808 GDIQBIGGQLDOAP-KRWDZBQOSA-N 441.480 2.831 0 1 IFAF biogenic CCCCNC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C 13557173 FAMBSXXFFMYHOV-UHFFFAOYSA-N 441.576 2.675 0 1 IFAF Nc1nc(NC[C@H]2CCCN2Cc2ccc(F)cc2F)nc2nc(-c3ccco3)nn12 13612473 NBWTZSVKJSJXTR-CQSZACIVSA-N 426.431 2.716 0 1 IFAF CC1=C(c2ccc(C(C)C)cc2)S(=O)(=O)N=C1NCCc1ccc(S(N)(=O)=O)cc1 20901067 HHZKGEGBOZMHPN-UHFFFAOYSA-N 447.582 2.763 0 1 IFAF Cc1ncnc2c1ncn2C[C@@H](O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 26577306 DWFBKFNAOZTZMD-QHCPKHFHSA-N 442.567 2.903 0 1 IFAF CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C[C@@H](N)C(=O)O)cc1 27868153 YYMDJUMNYIUJRS-DENIHFKCSA-N 439.512 2.904 0 1 IFAF CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccccn4)CC3)[C@@H](C)C2)c(Cl)c1 66076686 ZDFISBSKLYESAY-KRWDZBQOSA-N 442.995 2.665 0 1 IFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC[C@H](O)C4)cn3)nc2n1C1CCCC1 117732563 REEBVFBDYNMJRP-SFHVURJKSA-N 435.532 2.958 0 1 IFAF C[C@@H](O)CS(=O)(=O)NC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1F 216253024 JIJDFMIKCBEPPA-BUBBNXEVSA-N 425.522 2.861 0 1 IFAF Ic1ccc(CN[C@@H]2[C@@H]3[C@H]4C[C@@H]5[C@@H]3C3(OCCO3)[C@@H]3[C@H]5[C@@H]4[C@@H]23)cc1 261165780 RWAPBWHKJIEQJV-WGQGPVNXSA-N 435.305 2.880 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cncc(Cl)c3[nH]2)C(C)C)cc1 586932162 BQMKWJIXPMBYKP-KRWDZBQOSA-N 435.937 2.923 0 1 IFAF CN(C)S(=O)(=O)c1cccc2nc(CN(C[C@H]3CCCO3)C(=O)OC(C)(C)C)[nH]c12 587197084 HZENWWGXZULQGE-CQSZACIVSA-N 438.550 2.729 0 1 IFAF CCC[C@]1(CC(=O)N[C@@H]2CCOC2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587747540 LXMSIWJLVADTFI-YARKZXGKSA-N 427.314 2.940 0 1 IFAF CCN(c1ccc(-c2csc(-c3cccc(S(N)(=O)=O)c3)n2)cc1)S(C)(=O)=O 587923005 KILAHSBVTYVFCD-UHFFFAOYSA-N 437.568 2.910 0 1 IFAF O=C([C@H]1Cc2ccccc2[C@@]2(C=C(S(=O)(=O)O)c3ccccc3C2=O)N1)C(F)(F)F 962728972 GAXILQBTVRIMET-DNVCBOLYSA-N 437.395 2.653 0 1 IFAF C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(Cc5cn(C)cn5)c(=NC(C)(C)C)[nH]c34)[nH]c21 1857605876 NMBLJOILHIVHIT-CYBMUJFWSA-N 445.527 2.610 0 1 IFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccn3)[C@H](O)[C@@H]2[C@H]1C 2356319949 WFZNLLDUSYTMNI-GIRYHHCKSA-N 445.604 2.679 0 1 IFAF CCOCCCNC(=O)[C@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2138778 CDEQZKAYFLILLN-YADARESESA-N 440.544 2.771 0 1 IFAF biogenic C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@H](NCCCN1CCCC1=O)CC(C)(C)O2 2488150 QDGNEVOTYMZFHC-FXAWDEMLSA-N 430.593 2.571 0 1 IFAF COc1ccccc1[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1N 27417672 VCHCNXOIPHDGLQ-YJBOKZPZSA-N 438.459 2.508 0 1 IFAF CN1C[C@H]2CN(c3ccc4c(c3)C(=O)c3cc(N5C[C@@H]6CN(C)C[C@@H]6C5)ccc3-4)C[C@@H]2C1 38334777 PRVQUHCHLVLICX-LWYYNNOASA-N 428.580 2.894 0 1 IFAF O=C(c1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95795032 ZLPGUURDRHYGHW-AOHZBQACSA-N 431.467 2.699 0 1 IFAF O=C(c1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95868837 UQDDCKCWCGNADH-WMTXJRDZSA-N 431.467 2.699 0 1 IFAF O=C([C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2CC1CCCC1)N1CCc2ccccc2C1 95879034 AQXFRWQURDRTMN-AAOIWRJWSA-N 447.579 2.587 0 1 IFAF COC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1 95889062 YMMCQQLHTFZNMG-FBBABVLZSA-N 438.480 2.883 0 1 IFAF CNc1cnc(-c2ccc(C3(c4noc(-c5cnn(C6COC6)c5)n4)CCC3)cn2)cn1 96175585 ZAHIMRAMKMLSAI-UHFFFAOYSA-N 430.472 2.868 0 1 IFAF C[C@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)CCN1CC1CC1 114184353 KMDDWVHFJKOWJV-HNNXBMFYSA-N 437.548 2.644 0 1 IFAF CC[C@H](c1nc2c(C(=O)OC)ccnc2[nH]1)n1cc(I)c(C)n1 587184381 IXLOXQPNAMZEMP-LLVKDONJSA-N 425.230 2.853 0 1 IFAF CCOC(=O)Cc1c(C(=O)OCC)c(OCC)n(-c2cc(O)cc(C(=O)O)c2)c1OCC 587927757 XVRUKMADMLVWDO-UHFFFAOYSA-N 449.456 2.961 0 1 IFAF Nc1ccccc1NC(=O)/C=C/c1cn([C@H]2C[C@@H](CO)N(CCCc3ccccc3)C2)nn1 1772603696 KABCWLRJCDKRTD-WYCPQIHASA-N 446.555 2.753 0 1 IFAF NC[C@@H]1CN[C@@H](C(=O)N[C@H](CCc2ccccc2)C(=O)Nc2ccc3ccccc3c2)C1 1772638541 SXWWDVJPLSRDBT-CTUHWIOQSA-N 430.552 2.833 0 1 IFAF N=C(N)c1ccc(C[C@H]2OB(O)c3cc(C(F)(F)F)ccc32)cc1OCc1cccnc1 1857571677 CZUOSFFYNSDZJT-HXUWFJFHSA-N 441.218 2.965 0 1 IFAF COc1cc(C[C@@H]2CO[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2CO)cc(O)c1OC 2356401241 XYZHIKQPDFXBSJ-VWKPWSFCSA-N 434.485 2.974 0 1 IFAF CN1C[C@H](NC(=O)c2ccc(F)cc2)CCC[C@H](C(=O)N(C)Cc2cccnc2)CC1=O 2356446864 HWPHGUPADXMQET-PZJWPPBQSA-N 440.519 2.626 0 1 IFAF C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@@H](CC(=O)Nc3cccc(O)c3)c3[nH]c(=N)sc3C[C@@H]12 2356811577 BPNZZHDNXIVLAP-PSGKCQDUSA-N 431.558 2.706 0 1 IFAF CC(=O)N1CCC(N[C@@H]2CC(C)(C)[C@@H]3C[C@@](C)(O)CC[C@@]32CCC(=O)NC2CC2)CC1 2356842213 MLWSBOVMLLVXOE-JQOLTRQRSA-N 433.637 2.982 0 1 IFAF CC(C)(C(=O)NCc1ccco1)n1cc(NC(=O)c2cncc(Br)c2)cn1 206058530 KLXJQJCVGDVPEE-UHFFFAOYSA-N 432.278 2.937 0 3 IFAF O=C(NCc1ccccc1F)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1 768385 VALNYHQKLSAKFD-KNQAVFIVSA-N 434.471 2.732 0 1 IFAF COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(sc5ncncc54)c3=O)C[C@@H]21 13807897 MRHWXGAMNCRZQE-SUMWQHHRSA-N 449.536 2.777 0 1 IFAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@H]2CC3C[C@@H]1CC(S(N)(=O)=O)(C3)C2 28883544 MEKFEFJATTVXSH-SQBWKFEKSA-N 426.966 2.849 0 1 IFAF Cc1cccc2c1O[P@](=O)(OC[C@@H]1C[C@@H](F)[C@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 32017133 IYKVVAGXWCLMQP-WNAMLEJLSA-N 436.336 2.788 0 1 IFAF COc1ccc2c(=O)cc(C(=O)NC[C@H]3CCN(Cc4ccc5c(c4)OCO5)C3)oc2c1 36351833 BVDNHCGBDQQNEK-MRXNPFEDSA-N 436.464 2.782 0 1 IFAF Cc1cccc(Oc2cc(NCc3ccco3)c(S(=O)(=O)O)cc2S(N)(=O)=O)c1 39378679 NOHZGUDGYBCTJR-UHFFFAOYSA-N 438.483 2.887 0 1 IFAF C[C@H](/C=C/[C@@H](C)[C@H]1C[C@@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)CO 42850996 BHGXXPKHMZXFLF-AOOMBYRZSA-N 436.633 2.739 0 1 IFAF CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCC2)CC[C@@H](N[C@H]2CCOC[C@@H]2F)C1 66066467 UIWXIYACIKFISJ-OVBHTQRZSA-N 435.584 2.510 0 1 IFAF COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)CCCF)c3F)cc12 72182346 HIGLLCZSJYDPOR-UHFFFAOYSA-N 443.407 2.598 0 1 IFAF CCc1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OC[C@@H]2CCCN2C)cs1 82074659 IXPVZJDYDFACKM-ROUUACIJSA-N 431.558 2.658 0 1 IFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)C 95715280 VBUQNWSPMHSMRJ-ZOCZFRKYSA-N 436.549 2.823 0 1 IFAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5cccnc5)CC(=O)N4[C@H]3CO)cc2)c1 95795266 REQXYHQUJXPQQP-CUYJMHBOSA-N 443.503 2.569 0 1 IFAF CC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)[C@H]2C1 95874406 PNBMAGKXUBWRIL-SDHSZQHLSA-N 435.568 2.826 0 1 IFAF Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1ccccc1C(C)C)c(C)[n+]2[O-] 102958556 HKFHCNZEDUGRJT-UHFFFAOYSA-N 435.480 2.936 0 1 IFAF CNc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cn1 113729679 LZTQYCPOAURKCR-HOTGVXAUSA-N 435.532 2.579 0 1 IFAF C[C@H]1CN(c2ccncc2NC(=O)c2cccc(-c3c(F)cccc3F)n2)C[C@@H](O)[C@@H]1O 168587403 XATYALFIATWMBB-VYALMSHHSA-N 440.450 2.852 0 1 IFAF CCCOc1cc2nc([C@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1Br 586938955 LXEYBEDHKFSFEX-JTQLQIEISA-N 442.339 2.887 0 1 IFAF COC(=O)[C@@]1(CC(=O)c2ccco2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707090 OECZZFCWVRORCI-ACJLOTCBSA-N 429.322 2.678 0 1 IFAF Oc1nc(N2CCOCC2)nc(N[C@H]2CN3CCC2CC3)c1-c1nc2ccccc2s1 1772588671 CTJAHWKMZOYSFO-INIZCTEOSA-N 438.557 2.802 0 1 IFAF COc1cccc2c1cc(CN1C(=O)C3(CC3)c3ccncc31)n2CCS(C)(=O)=O 1857560221 FBJBCRDDRKSFRZ-UHFFFAOYSA-N 425.510 2.668 0 1 IFAF C[C@H](C(=O)NC1CCCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@H]2[C@@H]1O 2356315626 DMIMAKNMSOGHJQ-KAKWBKDBSA-N 428.639 2.813 0 1 IFAF CC(=O)OCC[C@]1(CO)CC[C@]2(O1)[C@H](C)CC[C@H]1[C@]2(C)CC[C@@H](O)[C@@]1(C)COC(C)=O 2356627867 YVZWXZJOBRCDOQ-WOYPSEBJSA-N 440.577 2.996 0 1 IFAF CCOC(=O)C1CCN(c2cc3c(cc2NC(=O)c2ccccc2)n(C)c(=O)n3C)CC1 9561474 NLCSVVNROTZLAQ-UHFFFAOYSA-N 436.512 2.909 0 3 IFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)cc1F 84742056 HRHWWFULDGQDHN-UHFFFAOYSA-N 447.488 2.593 0 1 IFAF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO 95662336 IWWWZDOKZYPUGF-UMFSSWHCSA-N 445.494 2.628 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)NC[C@@H]1C 95692807 RIFMDYVXBSMSIP-IUKKYPGJSA-N 439.556 2.961 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@@H]3C2=O)CC1 100679030 YNJVCNKZQNAPMV-XLYFVYOPSA-N 435.568 2.651 0 1 IFAF CCO[C@@H]1CCc2c(ccc3nc4c(cc23)Cn2c-4cc3c(c2=O)COC(=O)[C@]3(O)CC)O1 299820498 BOFCQFUCCPWOKD-OFVILXPXSA-N 448.475 2.767 0 1 IFAF Cn1cnc(-c2ccnc(Nc3cc(Cl)c4[nH]c(C(=O)N[C@H]5[C@@H]6CNC[C@@H]65)cc4c3)n2)c1 473236533 UJPUTYBDFQDWAM-IKDJWVMYSA-N 448.918 2.703 0 1 IFAF Cn1nc(C(F)(F)F)c(Cl)c1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587116343 FBYBXDPZSZZKFA-UHFFFAOYSA-N 449.842 2.657 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1)O2 587409100 KHLFTGFMHYDCPT-JOCHJYFZSA-N 446.525 2.943 0 1 IFAF Cc1cn(-c2ccc3n(c2=O)CCN(C[C@@]24C[C@@H]2COc2ccc(Cl)cc24)C3=O)cn1 1857772315 ZCEYBHZDTMQCMM-CMJOXMDJSA-N 436.899 2.802 0 1 IFAF C[C@]12CC[C@H]3[C@](C)(C1=CC[C@H]2[C@@H]1CCOC1)[C@H](O)[C@@H]1OC[C@]2(C)[C@@H](O)C[C@H](O)[C@@]3(C)[C@@H]12 2356807429 XTAGTVJUEBVTLP-JHKVNYGLSA-N 432.601 2.919 0 1 IFAF Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2ccc(N)nc2)n1 13527791 OHDSMQQIKBOXTD-UHFFFAOYSA-N 448.508 2.725 0 1 IFAF C[C@H](C(=O)NCCc1ccccc1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15953944 CPFKTTQCEPZJGA-CPJLOUKISA-N 430.508 2.951 0 1 IFAF biogenic COc1ccc(CCNC[C@@H](O)COc2ccc(-c3nc(C)c[nH]3)cc2OC)cc1OC 26014630 SCUMOKOIXRWFQB-LJQANCHMSA-N 441.528 2.983 0 1 IFAF O=C1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CCN1 40956697 CLOOIRUHUDOLQM-UHFFFAOYSA-N 443.503 2.944 0 1 IFAF CCC(=O)OC[C@H]1O[C@H](n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 49109925 VNTXNMQMZZLXIF-MMTVNHQJSA-N 436.675 2.986 0 1 IFAF CCCC(=O)c1c(O)c(C)c(O)c(C[C@H]2C(=O)[C@@H](C(=O)CC)C(=O)C(C)(C)C2=O)c1O 59671547 YEVLHTFPUACDLE-BLLLJJGKSA-N 432.469 2.596 0 1 IFAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82197797 KJKSCJJOBCTAND-CZYKHXBRSA-N 440.540 2.932 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C 95679375 LYPJZJXVBHEUKS-MCFFVMPBSA-N 445.560 2.778 0 1 IFAF CCCNC(=O)N1CC2(CN(C(=O)C3CCC3)C2)c2c([nH]c3cc(OC)ccc23)[C@@H]1CO 95793724 SOUZDNCWMNNXEH-IBGZPJMESA-N 440.544 2.525 0 1 IFAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)CN(C)C)C23CN(C(=O)C2CCCCC2)C3)cc1 95797688 YUXCXLKUTUCTBW-RAKYRWGFSA-N 439.600 2.729 0 1 IFAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95889474 UJWSMQVYJQZYBH-KYJSFNMBSA-N 443.525 2.517 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3[C@@H](C2)CN3c2nccc(-c3ccccc3)n2)c1 149742947 SNTVZAJHZVAGTG-WMZHIEFXSA-N 437.507 2.994 0 1 IFAF O=C(NC[C@H]1CN(c2ccc(N3CC[C@@H](O)C3)c(F)c2)C(=O)O1)c1ccc(Cl)s1 169706025 HYLFUJWLOLVJRE-OLZOCXBDSA-N 439.896 2.867 0 1 IFAF O=C1Nc2ncc(/C=C/C(=O)N3CCC(COc4ccc(F)cc4)CC3)cc2C[C@H]1CO 169707530 FHLCDKAROOLURZ-IDWWNRSSSA-N 439.487 2.655 0 1 IFAF CN1CCN(C(=O)c2ccc(-c3ccc4nc(C(=O)NCc5ccco5)cn4c3)cc2)CC1 299823555 QOHIJVWAZBNTFI-UHFFFAOYSA-N 443.507 2.912 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc3c(c1)c(C)nn3[C@@H]1CCS(=O)(=O)C1)O2 587409822 JQCZIBLCDHBEKY-AUUYWEPGSA-N 426.498 2.696 0 1 IFAF O=C(O)[C@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)N1 962627323 FWYZGIONXSSCQP-ACJLOTCBSA-N 445.390 2.744 0 1 IFAF COc1ncc(N2CCc3ncnc(-c4ccnc(NC5CCNCC5)c4)c3C2)cc1C 1857576194 YOKBBQBEOHOIER-UHFFFAOYSA-N 431.544 2.977 0 1 IFAF CN1C(=O)S/C(=C\c2cc(CCc3cnc(=N)[nH]c3)c(O)cc2Br)C1=O 1857607965 OOIQMZAWKMGSRJ-RZNTYIFUSA-N 435.303 2.809 0 1 IFAF CCOC(=O)c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)n2nc(-c3ccco3)nc12 1857653129 YXUJWNZOQUFSPE-UHFFFAOYSA-N 442.476 2.618 0 1 IFAF CC(C)(O)CN=c1nc(-c2cccc(C(F)(F)F)n2)[nH]c(=NC2CCC(F)(F)CC2)[nH]1 1857764479 IWJRYKAPBRKGLL-UHFFFAOYSA-N 446.424 2.969 0 1 IFAF CCOC(=O)/C=C/c1c(NS(=O)(=O)c2cccs2)cc2c(c1OC)OCCO2 1857766084 DUMIRHNRJJONNL-VOTSOKGWSA-N 425.484 2.905 0 1 IFAF Cc1c(C(=O)N2CCC3(CC2)OCCO3)sc2ncn(Cc3ccccc3F)c(=O)c12 2921685 BXNUERHSWDADFB-UHFFFAOYSA-N 443.500 2.933 0 1 IFAF COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)C[C@@](C)(O)[C@@](C)(O)C2 3825654 CEJIPXOCYAJTPZ-PKTZIBPZSA-N 434.485 2.703 0 1 IFAF biogenic CCCC[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26651361 VVIGQDQMSRGEBC-PMACEKPBSA-N 448.456 2.749 0 1 IFAF Cc1c(N2C[C@@H](C(F)(F)F)[C@H](CN)C2)c(F)cn2c(=O)c(C(=O)O)cc(C3CC3)c12 29566030 YUZIJJUXEOWGHG-BXUZGUMPSA-N 427.398 2.896 0 1 IFAF CC(C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C 38799799 OHKPUUFGEUCTFI-AWEZNQCLSA-N 430.940 2.540 0 1 IFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95691245 FGFJNWQPGUBCRY-XFQAVAEZSA-N 448.564 2.571 0 1 IFAF Ic1cccc(CN[C@@H]2[C@H]3[C@@H]4[C@@H]5C[C@@H]3[C@@H]3[C@@H]5[C@H]([C@H]23)C42OCCO2)c1 195286095 MUPHFIXXGVFOQG-UWQGJTCRSA-N 435.305 2.880 0 1 IFAF Cc1nc(C)n(-c2cc([C@@H]3C[C@H]3c3nc4ccccc4n3C)nc(OC[C@H]3CCO3)n2)n1 205300341 WJUZDZDISMCRCC-BRWVUGGUSA-N 431.500 3.000 0 1 IFAF CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)[C@@H](C)CO3)cc1 206065692 QRZVBFPGTZSELX-RTTFCCRTSA-N 448.943 2.504 0 1 IFAF CCOC(=O)[C@@H]1C(=O)N(Cc2ccccc2)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435305 FGLSHJSNNPIIML-QLWBXOBMSA-N 435.476 2.793 0 1 IFAF CC(=O)N(C)[C@H](C)[C@]1(c2ccc3c(c2)OCO3)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963239161 ZZGFFOKKNCFRHF-IVQABGBRSA-N 447.491 2.673 0 1 IFAF O=C(NCC(=O)N1CCOCC1)c1ccc2cc(Oc3ccc(C(F)F)cn3)ccc2n1 1772587759 VACUMHGIAUUSLF-UHFFFAOYSA-N 442.422 2.948 0 1 IFAF CC=C(C)C(=O)O[C@@H]1Cc2c(c(CCCO)c3oc(CO)cc(=O)c3c2O)OC1(C)C 2356321620 GCLQXXGBZMGWAO-QGZVFWFLSA-N 432.469 2.507 0 1 IFAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccs1 13681361 DUZJHLXCAPABTB-YRNRMSPPSA-N 440.521 2.837 0 1 IFAF CNc1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCN)n1 13864376 LMVYTEGBSROKGU-UHFFFAOYSA-N 437.681 2.727 0 1 IFAF COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95714534 IHCNHOZBELGNPI-JKSBSHDWSA-N 448.585 2.692 0 1 IFAF CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1 95903029 HTNOASUNFPMBNX-JXYHXMIBSA-N 443.475 2.942 0 1 IFAF OC[C@H]1O[C@@H](n2ccc3c(-c4cccc5c4Oc4ccccc4S5)ncnc32)[C@H](O)[C@@H]1O 103299527 WGWUFSJMBGMLEW-NSOPBCBCSA-N 449.488 2.967 0 1 IFAF Cc1cnc(N[C@H]2CCCC[C@H]2O)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 169693407 QDFLMLNBRUQCEK-CEWLAPEOSA-N 435.528 2.959 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CCO[C@H](C)C4)c3F)C2)cc1 261126880 KIRICKMNIFWMOX-GQIGUUNPSA-N 443.523 2.696 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(C(F)(F)F)c3[nH]2)[C@@H](C)O)cc1 586938219 OWIYVMBIXRZAJB-MEBBXXQBSA-N 429.420 2.991 0 1 IFAF COc1ccc([C@]2(C(O)O)N[C@@H](C)Cc3cc(Br)c(F)cc32)cc1OC 587810888 YHOWKIALWFPCBS-OVWNDWIMSA-N 426.282 2.694 0 1 IFAF O=C(O)[C@H]1[C@H](c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)[C@H]1C(=O)O 587971019 QOLNSZJLAKUSIK-QKDCVEJESA-N 435.845 2.516 0 1 IFAF C[C@H](C(N)=O)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1 1772592914 AWMBJNPEECHDQJ-XJKSGUPXSA-N 434.924 2.526 0 1 IFAF CN1CCC(Nc2cccc3ccc(-c4nnc5c6c(cnn45)N(C)CCO6)nc23)CC1 1857567456 RLPRIAUIJLQFJH-UHFFFAOYSA-N 430.516 2.674 0 1 IFAF CC(=O)O[C@@H]1CC[C@]23C(=O)O[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@H]2[C@H]5CC[C@@]3(O)C1 118913788 RPIVIODUUUOQDD-CRDYANQOSA-N 444.524 2.835 0 3 IFAF in-vitro Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n([C@@H]2CCCNC2)n1 13527739 ODQOVPZYTCNITC-GOSISDBHSA-N 439.541 2.683 0 1 IFAF O=C(O)c1cn(-c2ccc(F)cc2F)c2c(F)c(N3C[C@@H]4C[C@H]3CN4)c(F)cc2c1=O 13650293 BUZDSVLSXXVTJF-QWRGUYRKSA-N 433.361 2.796 0 1 IFAF Cc1cccc(CN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c1 40556654 JGCRLLPNGHFAAH-HSZRJFAPSA-N 427.499 2.570 0 1 IFAF N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2cnccn2)no1)Cc1cc(F)c(F)cc1F 45245588 DRUXRRHZZFHBIA-PXAZEXFGSA-N 432.406 2.568 0 1 IFAF O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCCCn4ccnc4)nn23)cc1 58583649 KJKBAOZPIHHFBR-FQEVSTJZSA-N 444.543 2.577 0 1 IFAF N[C@@H](CC(=O)N1CCS[C@@H]1C(=O)NCc1ccccc1)Cc1cc(F)c(F)cc1F 66066644 AAGWKHSEAIXNGH-QVKFZJNVSA-N 437.487 2.582 0 1 IFAF CC(C)(C)OC(=O)C1CCN(c2ccc3c(c2)-n2c(nc4ncccc4c2=O)C3=O)CC1 95605294 DVGJWUJXSUBTLC-UHFFFAOYSA-N 432.480 2.883 0 1 IFAF CCCNC(=O)N1CCC2(CC1)CN(C(C)=O)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95662102 SBWZSANNAOCKAN-FQEVSTJZSA-N 442.560 2.536 0 1 IFAF O=C(CNC(=O)c1ccccc1)NC1CN([C@H]2CC[C@H](c3ccc4c(c3)OCO4)CC2)C1 101441575 VLGQQGBAZGCDNJ-UEDWGHLCSA-N 435.524 2.672 0 1 IFAF CC(C)(CO)Nc1ncc(C(=O)NC2[C@@H]3CC4C[C@@H]2CC(O)(C4)C3)c(C2CCCC2)n1 101585127 MPDGGGHSMKQUPM-MPXFIQDESA-N 428.577 2.986 0 1 IFAF COc1cc2c(cc1OC)[S@@](=O)(C(C)C)=NC(N1CCN(C(=O)c3ccco3)CC1)=N2 102132874 IVTKKEVZTHSCBR-HKBQPEDESA-N 446.529 2.991 0 1 IFAF Nc1nc2cc(-c3nn(C4CCC(N5CCOCC5)CC4)c4ncnc(N)c34)ccc2o1 142641862 QYEHVNRTAYPSLP-UHFFFAOYSA-N 434.504 2.615 0 1 IFAF Cc1cnc(-c2cc(N3CCn4cc(C(=O)N(C)CCO)nc4C3)ncc2Cl)c(C)c1 169342738 TVRPACKUHNZVKX-UHFFFAOYSA-N 440.935 2.695 0 1 IFAF CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)N1CC(C(=O)O)C1 210450983 PRXOELBXTGUDLM-UHFFFAOYSA-N 447.488 2.502 0 1 IFAF CCOC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1 261189549 YOYBCEYAWHCZNG-FXAWDEMLSA-N 441.532 2.778 0 1 IFAF NS(=O)(=O)c1ccc2c(c1)[C@]1(CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607179 KZARCOGSSYCRHK-KNQAVFIVSA-N 439.445 2.679 0 1 IFAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@@]2(CCS(=O)(=O)c3ccc(F)cc32)N1 962627355 FWYZGIONXSSCQP-UGSOOPFHSA-N 445.390 2.744 0 1 IFAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@H](c2ccc(S(=O)(=O)N3CCCC3)cc2)N1 963226243 DOLOHRCFJQZPAR-YADHBBJMSA-N 437.521 2.708 0 1 IFAF CNC(=O)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 765333 BXONUGFESFMEBU-SFHVURJKSA-N 430.549 2.645 0 1 IFAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@@H]1C(=O)NCCCN1CCCC1=O 4153467 JYDDBQRJQKWANF-IFMALSPDSA-N 425.485 2.899 0 1 IFAF CC(C)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(F)cc1 16042190 JEDHHCYDRYHTMK-VWKPWSFCSA-N 426.492 2.779 0 1 IFAF biogenic O=C(O)[C@H](CCc1ccccc1)N[C@@H]1Cc2ccccc2[C@H]2CCC[C@H](C(=O)O)N2C1=O 26491212 MFPBDCIKVMSRDU-DXBBTUNJSA-N 436.508 2.794 0 1 IFAF CC(=O)c1cc(C)c2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 40848890 WGKVBROTOJMXQI-VCJKXJKGSA-N 448.368 2.544 0 1 IFAF CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3)CC2)sc2c1CCN(C)C2 49053859 VOWQPTGGVHBWHJ-UHFFFAOYSA-N 442.585 2.673 0 1 IFAF COC(=O)c1ccc(CNc2c3n(c(=O)n(Cc4ccsc4)c2=O)[C@H](C)CN3)cc1 82211766 GUCLOILLACDGTM-CYBMUJFWSA-N 426.498 2.505 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C 95688184 WSRPYHZBDDQXRH-PONJGIIJSA-N 445.560 2.778 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC1CCCC1)O2 95713658 DMHBIOVIXITKLQ-KMUWJVLJSA-N 444.576 2.919 0 1 IFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)C 95854293 IPVHPKGMMKHKHQ-YVHKJVDXSA-N 431.577 2.987 0 1 IFAF CNS(=O)(=O)Nc1cccc(Cc2c(C)c3ccc(OC(=O)N(C)C)cc3oc2=O)c1 103250999 XYPITQNKWLZVKI-UHFFFAOYSA-N 445.497 2.629 0 1 IFAF Cc1cc(N2C[C@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@@H]3C2)nc(C(F)(F)F)n1 116824664 CGKPQJZFNDMIHC-GJZGRUSLSA-N 443.433 2.593 0 1 IFAF NCC(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)CC1CCCCC1 117299786 SDABLGBNGOUDRZ-NUNAXRQHSA-N 426.605 2.864 0 1 IFAF COc1ccc(CN2C(=O)CC[C@H]2C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)cc1 169340861 PKFFECHUIYNWMX-ICSRJNTNSA-N 445.560 2.950 0 1 IFAF CN(C)C(=O)c1cccc(NC2=N[S@@](=O)N=C2N[C@@H](c2ccco2)C(C)(C)C)c1O 253666651 PISGUALHIYOOTC-BEIWTESXSA-N 431.518 2.865 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N4CCO[C@@H](C)C4)ncc3F)C2)cc1 261137764 MLPDSNLBXVZZLG-TWOQFEAHSA-N 443.523 2.696 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3nc(N(C)CC(C)(C)O)ncc3F)C2)cc1 261158109 QISZPOBTDJSTEL-HNAYVOBHSA-N 445.539 2.678 0 1 IFAF COC(=O)COc1ccc(Nc2nc(Nc3ccc(OCC(N)=O)cc3)ncc2F)cc1 299862857 KDOCBXROCILLCC-UHFFFAOYSA-N 441.419 2.519 0 1 IFAF O=C(O)C[C@H](O)Cc1nc2ccc(S(=O)(=O)Nc3cccc(C(F)(F)F)c3)cc2[nH]1 586892040 RXZGDAOHLOPWOE-GFCCVEGCSA-N 443.403 2.761 0 1 IFAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@H](Nc4nccc(C5CCCC5)n4)CO[C@H]23)cc1 2356863962 VJNJLGTUMHDCDL-XRXFAXGQSA-N 439.516 2.911 0 1 IFAF CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc3cc(C)ccn3)ccc21 4034720 GPNCCNBMWFDHOV-LJQANCHMSA-N 444.557 2.631 0 3 IFAF C[C@@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)CCc1ccccc1 61927699 LJAPGBCIDYEDIH-NRFANRHFSA-N 434.945 2.910 0 3 IFAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1c2ccccc2OCC(=O)N1Cc1ccccn1 95568985 NXGJRVMWSFDXAP-QHCPKHFHSA-N 431.448 2.954 0 3 IFAF COC(=O)c1ccc(S(=O)(=O)N2[C@H]3CC[C@H]2CC(NC(=O)NC2CCCCC2)C3)cc1 100460321 AFFSTIGIZRAUDK-OALUTQOASA-N 449.573 2.789 0 3 IFAF CCCCS(=O)(=O)N1CCC[C@](Cc2ccc(Cl)cc2)(C(=O)CC(=O)C(=O)O)C1 13674084 CFMMNDSPDHMKEK-HXUWFJFHSA-N 443.949 2.708 0 1 IFAF CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1C[C@@H]3C[C@H]1CN3)c1cc(Cl)ccc1-2 13796231 BXSKDAQJLJZNAJ-KBPBESRZSA-N 429.908 2.967 0 1 IFAF O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C(=O)c1c[nH]c2ccc(Br)cc12 27558578 SNHLKIVQPIKUGK-INIZCTEOSA-N 431.242 2.631 0 1 IFAF O=C(O)CCNc1nc(Cc2nnc(S)n2NC(=O)c2ccc(Cl)cc2)cs1 28815430 VXYUPNCIMSOMFP-UHFFFAOYSA-N 438.922 2.538 0 1 IFAF CC(C)CNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1 28822911 VVHUWYGKZMJRGQ-JOCHJYFZSA-N 446.551 2.885 0 1 IFAF COc1cc(Cc2cnc(N)nc2N)cc(OCCCCC(=O)O)c1Br 29207290 KRCWWXNWWWXXLR-UHFFFAOYSA-N 425.283 2.637 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ncccn4)nc4ccccc34)CC2)cc1 36382628 RSKQNZPXIVNLCX-UHFFFAOYSA-N 446.536 2.906 0 1 IFAF CN(C)CCOCCOC(=O)[C@@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081640 CDFAVACUQLJFTH-QGZVFWFLSA-N 446.573 2.860 0 1 IFAF CCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95713200 SKHAORVCGMNVMQ-CKJXQJPGSA-N 443.519 2.976 0 1 IFAF CCCN(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95714583 JWMTYUWZDRZDBM-KGVIQGDOSA-N 447.601 2.859 0 1 IFAF Cn1cc(NC(=O)c2ccc3cc4n(c3c2)C(C)(C)CNC4=O)nc1C(=O)NC(C)(C)C 117689438 GAPIXBCBFHEVGO-UHFFFAOYSA-N 436.516 2.634 0 1 IFAF Cn1cc(-c2cc(OCC(CO)CO)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 144912349 NQMKAOPKVFKVLL-OAQYLSRUSA-N 434.414 2.845 0 1 IFAF Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O[C@@H]4COC[C@H]4O)ccc3F)nnc12 145751142 DJABICIHWQYKES-HUUCEWRRSA-N 449.364 2.944 0 1 IFAF C[C@H](NC(=O)C1CC1)c1ccc(O[C@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1 261089344 DFBYGRSTUBAYOX-UWJYYQICSA-N 437.544 2.558 0 1 IFAF CN(C)C(=O)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 586942990 ULGNIMRCNZCPKI-UHFFFAOYSA-N 443.348 2.567 0 1 IFAF NC(=O)CN1C(=O)[C@@]2(Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)c2ccccc21 587333834 CXELNYRUCCXLAB-XUZZJYLKSA-N 432.407 2.618 0 1 IFAF O=C1Oc2ccccc2C(=O)[C@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccc(O)cc1 587563443 UBCBJTKZSMQFDE-IEBWSBKVSA-N 443.415 2.886 0 1 IFAF NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2cccc(F)c2)cc1 1857585018 VCDWPYZAAFKDIR-UHFFFAOYSA-N 446.529 2.515 0 1 IFAF CN(CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1cccc(C#N)c1 8635941 PEJDJCYROZPIEF-AWRGLXIESA-N 432.572 2.960 0 1 IFAF biogenic COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3CO[C@H](CCO)[C@H]23)OCO4)cc(OC)c1OC 26250434 WQFMBDQNOZXBLC-MODIDLPISA-N 444.480 2.634 0 1 IFAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=S)NC)CC(C)(C)O2 82172694 YDBZZRSECSYWPW-ZIFCJYIRSA-N 449.617 2.775 0 1 IFAF C[C@@H](c1ccccc1)N1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1 84723755 YFJRHVMEDJHMGJ-RDPSFJRHSA-N 434.584 2.801 0 1 IFAF COc1ccc(CN(C(=O)n2cnc(S(=O)(=O)[C@@H]3C[C@H]4CC[C@@H]3C4)n2)C2CC2)cc1 473090826 PQJFWJGWPXMKRX-FRQCXROJSA-N 430.530 2.882 0 1 IFAF Cc1ccc2c(ccc3[nH]c(-c4nn(CC(=O)O)cc4I)nc32)n1 587186485 YHTLSSICKYFYBD-UHFFFAOYSA-N 433.209 2.972 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2ccn(C)n2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587342074 LOZOEZRXPTUTNG-OFNKIYASSA-N 438.411 2.651 0 1 IFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCC[C@@H]2N1CCS(=O)(=O)CC1 587615417 XKNRPWSWZFHOMQ-JTAQYXEDSA-N 443.521 2.766 0 1 IFAF CC1(C)NC(=O)N(CCC(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1=O 587658934 WNLZWMRYCRFKJK-UHFFFAOYSA-N 440.406 2.702 0 1 IFAF CCn1nccc1[C@]1(CC(=O)C(=O)OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587755895 BJTZFNRWQUNKEA-WLRWDXFRSA-N 438.297 2.715 0 1 IFAF CCn1cc([C@]2(CN3CCOCC3)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587766847 XKEABKCTFCBMBF-VLIAUNLRSA-N 437.357 2.915 0 1 IFAF COC(=O)c1cc(OC)n(-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)c1OC 587944369 BDJLFOQULZVKFC-UHFFFAOYSA-N 432.433 2.751 0 1 IFAF Cc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ncccc1-n1nccn1 1772578014 KVMCNVWYIACSPG-STQMWFEESA-N 432.410 2.543 0 1 IFAF C[C@@H]1CN(C(=O)Nc2nc3ccccc3s2)CCN1c1ncc([C@H](O)CO)cc1F 1772581241 SEQVLLSUHXLJPC-MLGOLLRUSA-N 431.493 2.599 0 1 IFAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3ccc(OCF)cn3)cs2)CO1 1772621271 VEDHYWULCFLZLU-FHGNATFXSA-N 437.522 2.988 0 1 IFAF COC[C@@]1(OC)C(=O)N(c2cc(OC)c(OC)c(OC)c2)[C@H]1c1ccc(OC)c(O)c1 1857654444 ISLAIDAWAKALLZ-UNMCSNQZSA-N 433.457 2.546 0 1 IFAF C[C@]1(O)CCN(C(=O)N2CCOCC2)[C@H](c2ccccc2)[C@@H]1NC(=O)c1ccc(F)cc1 2356289278 SGOQZBCFPRJGFK-DPLHUUCSSA-N 441.503 2.574 0 1 IFAF Cc1nn(CC(=O)N2CCN(C3CCCCC3)CC2)c(=O)c2nn(-c3ccccc3)c(C)c12 20563145 KAHJLNWDCLZLMF-UHFFFAOYSA-N 448.571 2.676 0 1 IFAF CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cscn1)n2CCC(N)=O 40936087 OLLABBDDBLUFLY-UHFFFAOYSA-N 448.508 2.897 0 1 IFAF Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CCO)c1=O 45287407 OPWMHRPIBJVJTC-UHFFFAOYSA-N 448.445 2.834 0 1 IFAF O=C(O)CN1CN(Cc2ccc(Br)cc2F)c2ccccc2S1(=O)=O 66258716 QQHFMOUFLWFOCC-UHFFFAOYSA-N 429.267 2.641 0 1 IFAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(Cl)cc1 95661721 WMVSASBZASSCOR-OTWHNJEPSA-N 432.908 2.585 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCOCC1)O2 95701023 HVOZUFLAMMHOAO-QXRQBFGISA-N 431.577 2.693 0 1 IFAF CCCN(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95712819 HBUNAKCJQZGAGX-JBYIUTFZSA-N 447.601 2.859 0 1 IFAF CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)CC1CC1)[C@H](C)CN([C@@H](C)CO)C2=O 95847489 YPEUNMUBQKYHPM-WWMYMODYSA-N 446.592 2.778 0 1 IFAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CCCCC3)[C@H](CO)O2)nn1 95905048 CLHWPOAUJXNTFQ-NOXFTYBFSA-N 442.560 2.949 0 1 IFAF Nc1cc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2Br)n[nH]1 202670177 OJFRAOIISNOVSA-UHFFFAOYSA-N 431.298 2.868 0 1 IFAF CNC(=O)n1nc(C)c2c1C(=O)N(c1cc(C)c(=O)n(C)c1)[C@@H]2c1ccc(Cl)cc1 261191455 ZJANGOZVQMLDFN-QGZVFWFLSA-N 425.876 2.789 0 1 IFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@H]1CCCO1)C(=O)NC)CC(C)(C)O2 299884936 USEVFTNQNDKTFD-YQVWRLOYSA-N 433.549 2.610 0 1 IFAF O=C(c1ccc2nc(-c3cc(F)cc(Br)c3)[nH]c2c1)N1CCN(CCO)CC1 587161524 UPUJYXMUMRGWDU-UHFFFAOYSA-N 447.308 2.882 0 1 IFAF CCn1nccc1[C@]1(CC(=O)C(=O)OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583040 SXTLHSDMANXXFB-XXBNENTESA-N 436.420 2.598 0 1 IFAF O=C(c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12)N1CCNCC1 1772615908 CQTJLWQOCBGCBE-UHFFFAOYSA-N 434.515 2.919 0 1 IFAF Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2nc(OC(F)F)ccc12 1857576254 WGCHGFOMIZDBIH-UHFFFAOYSA-N 447.511 2.862 0 1 IFAF CN1CCOc2c1cnn1c(-c3ccc4ccnc(NCC5CCNCC5)c4c3)nnc21 1857602227 MGOSXKXPLHPFEB-UHFFFAOYSA-N 430.516 2.580 0 1 IFAF CCN1C[C@@H]2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@H]2[C@@H](N2CCCC2)C1 1857645763 JXYHNJRQELUEGF-ZJOUEHCJSA-N 426.388 2.932 0 1 IFAF COC(=O)c1ccc2nc(CO[C@@H]3CN(Cc4ccc(C(=O)O)cc4)C[C@@H]3F)[nH]c2c1 2356302097 LUVDZNRGACZYON-QFBILLFUSA-N 427.432 2.787 0 1 IFAF CCOC[C@@H]1C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CN(C(=N)NC)CC[C@H]1CNC 2356856256 RZGRPOVURVRJHG-HZQADOSZSA-N 432.609 2.542 0 1 IFAF COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OC(=O)C[C@H](N)C(=O)O 5824189 GZOWBRSJOMESIG-YVACAVLKSA-N 431.441 2.599 0 1 IFAF COCCN1CC(=O)N2[C@@H](c3cc(OC)ccc3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15953478 OHRTXOUWZJACSY-YKSBVNFPSA-N 449.507 2.516 0 1 IFAF biogenic C[C@H]1CCc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2C1 64448976 GERBCOZLRREKHD-IBGZPJMESA-N 446.599 2.775 0 1 IFAF O=C(CCC(=O)N1CCOCC1)c1ccc2[nH]c3c4c(c5c(c3c2c1)C(=O)NC5=O)CCC4 82158241 WRWZLXQWAVZNQR-UHFFFAOYSA-N 445.475 2.515 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c2cccnc2Oc2ccccc2)C1 82198338 OXWIBZSUYJCRHN-DSKINZAPSA-N 441.528 2.771 0 1 IFAF Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 95709750 VYOSUMRPPPYIFL-HMFYCAOWSA-N 432.586 2.992 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NC(=O)C3CC3)cc2CC1=O 95826175 WMFVMPIFUGJWHY-SAHWJRBASA-N 443.588 2.526 0 1 IFAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@@H]1CO2 95891852 VSNLALAZNUYBBU-FBBABVLZSA-N 443.544 2.578 0 1 IFAF C/C(=C/CC/C(C)=C/COc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1O)CO 95914992 HQPXIDJWLNJWEK-VXCAGMOMSA-N 437.558 2.653 0 1 IFAF biogenic,in-vitro C/C(=C\[C@@H](O)[C@H]1O[C@H](CC/C(Cl)=C/C/C=C2\C=CC(=O)OC2)C[C@H]1O)CC(=O)O 166748732 DGTAKKRBSOEYFY-BIOUNOLFSA-N 426.893 2.619 0 1 IFAF C[C@@]1(c2cc(-n3cc(-c4ccccc4)nn3)ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1 207728471 WUPNGFYHCVTMNT-NRFANRHFSA-N 439.516 2.997 0 1 IFAF O=C1COc2cc3ncnc(Nc4ccc(F)cc4)c3cc2N1CCCN1CCOCC1 653717922 YGIZUQMAEGKTKP-UHFFFAOYSA-N 437.475 2.960 0 1 IFAF Cc1cccc([C@@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)n1 963668714 RHLJBEAUOZVEON-MCEYFSPLSA-N 445.519 2.686 0 1 IFAF CCn1cc(-c2n[nH]c3c2CN(C(=O)N[C@@H]2CN(C)C[C@@H]2c2ccccc2C)CC3)cn1 1772639948 FMLYSMSXTPYBHX-DENIHFKCSA-N 433.560 2.767 0 1 IFAF COc1cc(CN2CCC3(CC[C@H](CNC(=O)c4cc(C)nn4C)O3)CC2)ccc1F 11995363 GHUQMODOUNASHU-GOSISDBHSA-N 430.524 2.820 0 1 IFAF O=C(CCN1CCC(N2CCCC2)CC1)N1CCc2nc(O)c3cc(F)ccc3c2C1 13536356 LLOZCXSFXPVSID-UHFFFAOYSA-N 426.536 2.915 0 1 IFAF C[C@@H]1CC(=O)Nc2c(CCN3CCN(C4=NS(=O)c5ccccc54)CC3)cc(F)cc21 28527336 JRHZMBFEPWEZFP-ABLSDCBGSA-N 440.544 2.915 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3C[C@H](C2)N(c2ncc4ccccc4n2)C3)c1 49111203 DAHCXLGKBDYGNR-PKOBYXMFSA-N 425.496 2.870 0 1 IFAF CCCCNc1nc(N2CCN(CC(=O)OCC)CC2)nc2cc(OC)c(OC)cc12 82129003 YRPWNPBBAWAWIG-UHFFFAOYSA-N 431.537 2.544 0 1 IFAF COc1cc(CCC(=O)C[C@@H](CCc2ccc(O)c(OCCO)c2)OC(C)=O)ccc1O 85595868 VIZNCHTXGZUENQ-HXUWFJFHSA-N 446.496 2.934 0 1 IFAF biogenic,in-vitro Cc1cc(OCCN2CCOCC2)ccc1-c1ccc(COc2ncccc2C(N)=O)nc1 169348939 UTBFEKKDILBACN-UHFFFAOYSA-N 448.523 2.841 0 1 IFAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@H]1c1cccnc1OCCO 169695305 JVQJYPZKQIGGJL-UXHICEINSA-N 449.463 2.606 0 1 IFAF Cn1cc(NC(=O)c2nc(C3CC3)ccc2Nc2cncnc2)c(C(=O)N2CCCC2)n1 169701672 GAYBLADKBWXVOY-UHFFFAOYSA-N 432.488 2.714 0 1 IFAF NC(=O)c1nc(N2CCC[C@@H](NC(=O)Cc3ccccc3)C2)sc1Nc1ccccn1 209429937 AUGFBFSOUTVTKF-MRXNPFEDSA-N 436.541 2.708 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 299875886 DQZAYHBLUVBFKW-NBHJAEERSA-N 432.561 2.671 0 1 IFAF CC(=O)C[C@]1(c2ccc(OC(C)=O)c(OC(C)=O)c2)NCCc2c(C(=O)O)cccc21 963128428 ABCLUISOHHWNTC-HSZRJFAPSA-N 425.437 2.604 0 1 IFAF COc1ccc2c(c1)[n+](=O)c(C1=NN[C@H](c3cc(OC)c(OC)c(OC)c3)C1)c(C)n2O 1857649396 NDTRNOXXPZBGHM-HNNXBMFYSA-N 441.464 2.575 0 1 IFAF C[C@@H](Nc1cccc(F)c1)c1cc(C(=O)NCCO)cc2ncc(N3CCOCC3)nc12 1857751329 ZTTPIMYWVRADFY-OAHLLOKOSA-N 439.491 2.501 0 1 IFAF COc1cccc(CO[C@H]2C[C@@H](C(=O)NCCCSC)N(C(=O)c3ccco3)C2)c1 82220883 RQBISOZBRNCRGX-OALUTQOASA-N 432.542 2.957 0 1 IFAF Cc1cc2c(cc1Cl)[C@](NC(=O)CN1CCN(C)CC1)(c1ccc(Cl)cc1)C(=O)N2 95553260 SHOFKFMTIQSOJI-JOCHJYFZSA-N 447.366 2.861 0 1 IFAF O=C(C[C@@H]1C=C[C@H](NC(=O)CC2CC2)[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95675273 RLBPWNWBWPNMOA-HJOGWXRNSA-N 434.536 2.961 0 1 IFAF O=C(c1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95866099 ZQHBRDKWSCDSEC-WPFOTENUSA-N 431.467 2.699 0 1 IFAF NC(=O)c1cccc2c(N[C@H](CCO)c3cccc(NC(=O)[C@@H]4CC4(F)F)c3)ncnc12 114346424 BSTPYENVOCNZKV-DLBZAZTESA-N 441.438 2.858 0 1 IFAF CN(C[C@@H](O)CO)c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 114764271 CIKCWTMKPKXHKK-OAQYLSRUSA-N 442.604 2.936 0 1 IFAF CCOC(=O)N[C@@H](C)c1ccc(O[C@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1 261189550 YOYBCEYAWHCZNG-PXNSSMCTSA-N 441.532 2.778 0 1 IFAF CCCc1c(O)ccc2c1OC1(CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC1)CC2=O 587481458 BZUXCCNFDURLGA-UHFFFAOYSA-N 433.530 2.873 0 1 IFAF CCS(=O)(=O)N1CCC(C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)CC1 587661235 MEUCMTQXOXUFLQ-UHFFFAOYSA-N 443.500 2.905 0 1 IFAF N=c1nc2scnc2c(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)[nH]1 1857644032 UVTJYKFIWBZRDV-UHFFFAOYSA-N 439.423 2.752 0 1 IFAF C[C@H](Nc1cccc(F)c1)c1cc(C(=O)NCCO)cc2ncc(N3CCOCC3)nc12 1857751687 ZTTPIMYWVRADFY-HNNXBMFYSA-N 439.491 2.501 0 1 IFAF CC(C)(C)[C@H]1COC(=O)CC/C=C\C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1 61948590 DSQBGMXEIQOKRF-NQJADLAWSA-N 444.572 2.527 0 3 IFAF COC(=O)C(C(=O)OC)[C@H]1CC(=O)c2c(Br)sc(Br)c21 1658690 PKVHYYOFMBUTSA-BYPYZUCNSA-N 426.082 2.905 0 1 IFAF 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2.598 0 1 IFAF CCOC(=O)COc1ccc(C[C@@H](C)NC[C@H](O)c2cc(Br)no2)cc1 28647246 VRTDHXVWDVZYMD-DOMZBBRYSA-N 427.295 2.633 0 1 IFAF CCc1nc(C(=O)N[C@@H](CSCNC(C)=O)C(=O)NCCC2=CCCCC2)cs1 82071025 ZULGTVVBZMFDEX-INIZCTEOSA-N 438.619 2.637 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)OCC(C)(C)N(C)C)cs2)c1 82083844 ZRBIUNCUTHTTKB-CYBMUJFWSA-N 435.546 2.829 0 1 IFAF N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2I)cc1 169318667 KCGONZRDOSPPFZ-UHFFFAOYSA-N 438.269 2.707 0 1 IFAF O=C([C@@H]1CCCN(c2ncc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1 205061241 XSHCNZRJXOJFJT-CQSZACIVSA-N 440.939 2.579 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)[C@H]4CCCOC4)n3)C2)cc1 261100020 GEBSIHWLWXQMTH-RBDMOPTHSA-N 439.560 2.947 0 1 IFAF CS(=O)(=O)c1ccc2nc(CCNS(=O)(=O)c3c(Cl)cccc3Cl)[nH]c2c1 586941711 AVSCCBDQUPJGCO-UHFFFAOYSA-N 448.353 2.794 0 1 IFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)NC[C@H]4CCCO4)cc1)[C@@H](C2)C3=O 587450091 RPANAHFXNRIZIY-ICPLQIHGSA-N 443.521 2.815 0 1 IFAF O=C1Oc2ccc(O)cc2C(=O)[C@@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1 587563386 SCTMGQIZORTCSW-APWZRJJASA-N 443.415 2.886 0 1 IFAF CCOC(=O)C1=CN(C2CC2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587592646 IHCUGQABMCOQJZ-YKSBVNFPSA-N 435.432 2.934 0 1 IFAF CCn1cc([C@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587762808 GGNMZSKENANTRI-WLRWDXFRSA-N 438.297 2.715 0 1 IFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4)nc(N3CC[C@H](F)C3)n2)cc1OC(F)F 653758403 WCVFTZUAMFHNSA-AVGNSLFASA-N 438.479 2.965 0 1 IFAF Cc1cc(-c2nc3cnc(N4CCN(C)CC4)cc3n2[C@H](C)c2ccccn2)cn(C)c1=O 1772578777 OFDPRTJXXHXMFF-GOSISDBHSA-N 443.555 2.862 0 1 IFAF CCOC(=O)COc1ccc(CCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 13471737 XUSCPSATZZCPRH-UHFFFAOYSA-N 447.455 2.501 0 1 IFAF COc1ccc(C(=O)C2CCN([C@@H]3CCN(C(=O)c4cccs4)C[C@H]3O)CC2)cc1 84689682 CMKCGSUTJCUGKH-WOJBJXKFSA-N 428.554 2.927 0 1 IFAF COc1cc(O)c([C@@H](CC(=O)N2C[C@H](C)N[C@H](C)C2)c2ccc3c(c2)OCO3)c(OC)c1 95583181 JGDWVGFEVPRTJH-DAYGRLMNSA-N 442.512 2.869 0 1 IFAF 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KRVFUWHHXWVGGB-UHFFFAOYSA-N 425.470 3.087 0 1 IFAF COc1cc2c3c(c1)O[C@@]1(C(=O)N(C4CC4)C(=O)c4cc(OC)cc(OC)c41)[C@@H](C2)C3=O 587434620 BZTOUPSEONKRSI-FYSMJZIKSA-N 435.432 2.500 0 1 IFAF CCOc1ccc(-c2nn(C(=O)CS(C)(=O)=O)c(=O)c3ccccc23)cc1OCC 587669640 LKIOENFTIVSCBW-UHFFFAOYSA-N 430.482 2.546 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2cn(C)nc2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587753684 BNWKKIKXJBVXAM-APBUJDDRSA-N 438.297 2.540 0 1 IFAF CCn1nccc1[C@@]1(CC(=O)C(=O)OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587755894 BJTZFNRWQUNKEA-NSPYISDASA-N 438.297 2.715 0 1 IFAF O=C(NCCc1ccc(O)cc1)c1cn(CCc2ccc(O)c(Br)c2)nn1 653780421 YQNQJBWLIZMQNV-UHFFFAOYSA-N 431.290 2.667 0 1 IFAF COC1=CN(c2ccc(OC)cc2)C(C(=O)O)=C[C@]12NC[C@H]1CC(=O)N(C)c3cccc2c31 963030457 NTDLNJFLRCDOET-SGANQWHYSA-N 447.491 2.920 0 1 IFAF Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2cnsc2)C3=O)ccc2c1COC2=O 1772597601 VTSFSHDICXCEIS-IBGZPJMESA-N 427.526 2.674 0 1 IFAF CN(C)CCN(C[C@@H]1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc(O)cc1O 1857773474 JIMXOYVPKCLRPG-LJQANCHMSA-N 437.584 2.981 0 1 IFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccs3)[C@H](O)[C@@H]2[C@@H]1C 2356316727 LFNAFXSHQQEKBG-UXDCMILCSA-N 436.618 2.955 0 1 IFAF CN(C)S(=O)(=O)N1CCC(Oc2cccc(C(=O)NCCC3=CCCCC3)c2)CC1 12593959 OXUJFINXLKFWHV-UHFFFAOYSA-N 435.590 2.957 0 3 IFAF C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1 13478916 QJTTZEMRSNNKTB-ACPRROFRSA-N 436.512 2.507 0 3 IFAF Cc1c(C(=O)NCc2ccco2)sc2ncn(CC(=O)N3CCCC[C@H]3C)c(=O)c12 2922538 HISXNMHOTUEFQC-CYBMUJFWSA-N 428.514 2.690 0 1 IFAF COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(C)c(OC)sc4c3=O)C[C@@H]21 13863019 LKCYRIGBAXUBGO-WMLDXEAASA-N 441.553 2.739 0 1 IFAF O=C(c1ccc(N2CCC(NCCc3cn4ccsc4n3)CC2)cc1)N1CCOCC1 15007596 UDTPEEWITQKMNC-UHFFFAOYSA-N 439.585 2.669 0 1 IFAF CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(C)C 27097896 CQPKNOWRJNOBOI-RBUKOAKNSA-N 433.549 2.564 0 1 IFAF CCSc1nnc(Cn2nc(-c3ccc(C)cc3)n(N)c2=O)n1-c1ccc(F)cc1 43065316 TVQWBTWQEIMTJG-UHFFFAOYSA-N 425.493 2.614 0 1 IFAF Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnc(NC3CCOCC3)nc2n(C)c1=O 58632370 HYTAHRCKAXESOF-UHFFFAOYSA-N 433.512 2.787 0 1 IFAF in-vitro C[C@@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(N)=O 64549719 FVZXHWVHTMNNBW-SECBINFHSA-N 429.782 2.506 0 1 IFAF COc1cc(COC(C)=O)c(-c2c(COC(C)=O)cc(OC)c3c2OCO3)c2c1OCO2 84741667 VBUROBUNEMAWFL-UHFFFAOYSA-N 446.408 2.954 0 1 IFAF CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2CCC 95879386 KRIXRWIMKUEOHZ-GUGJDKNPSA-N 427.520 2.554 0 1 IFAF O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1CC1CC1)N1CCCCC1 95884599 JLGYBICAMNQLPS-ZQRMPTRQSA-N 437.584 2.802 0 1 IFAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95892378 CVKUXGCCCXQKFR-HQRMLTQVSA-N 446.548 2.513 0 1 IFAF O=C(COc1ccccc1)N1CCCC[C@@H]1c1noc(-c2cccc(-n3cn[nH]c3=O)c2)n1 143945072 LNDHZYGJACNFLI-LJQANCHMSA-N 446.467 2.743 0 1 IFAF Cc1cc(N2C[C@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)nc(C(F)(F)F)n1 150122247 XVYQCSDBLWBGHX-PBHICJAKSA-N 443.433 2.735 0 1 IFAF OC[C@H]1C[C@@H](Nc2cc(NC3CCC3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O 207442906 WVHJUGBLGFSSNU-YXDZEJKTSA-N 426.542 2.837 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc([C@H](N)N=O)cc2[nH]1 586945670 KGHOEGFCQXJPSP-AUUYWEPGSA-N 429.502 2.719 0 1 IFAF COC(=O)c1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2n1 586951280 SXUYCUGDGNKBGU-UHFFFAOYSA-N 429.502 2.677 0 1 IFAF Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)CN3CCOCC3)cccc12 1857574914 ALXCGHGMHUVLDR-UHFFFAOYSA-N 434.500 2.553 0 1 IFAF CCc1noc2cc(OCCCCCN3CCN(c4cc[nH]c(=N)c4)S3(=O)=O)ccc12 1857758559 BUQKLCVMWVGGAS-UHFFFAOYSA-N 445.545 2.814 0 1 IFAF O=C(O)CC[C@H](C[P@@](=O)(O)Cc1ccc(I)cc1)C(=O)O 16051858 PPTCQJLGUKWAEP-SNVBAGLBSA-N 426.143 2.627 0 1 IFAF in-vivo O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NC1CCCCC1 40391610 FFNWHRVLDSRFEI-INIZCTEOSA-N 445.566 2.698 0 1 IFAF COc1ccc(-c2coc3cc(OC[C@@H](O)CN4CCOCC4)ccc3c2=O)cc1OC 49052081 VISBHTIPWUVXBX-KRWDZBQOSA-N 441.480 2.549 0 1 IFAF COc1cc2ncnc(Nc3cnn(CC(=O)Nc4ccc(N(C)C)cn4)c3)c2cc1OC 73221976 OTLBXDXENSMYGU-UHFFFAOYSA-N 448.487 2.687 0 1 IFAF COc1ccc(COC[C@]23N=C4SCC(=O)N4[C@H](c4ccccc4O2)[C@H]3CO)cc1 95784816 ZCOOGAKZOZIBDV-ZNLUXHQJSA-N 426.494 2.595 0 1 IFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]2N1CC1CC1 95879942 OZLKGZKOGSUAMZ-BTOBFZAUSA-N 447.579 2.919 0 1 IFAF COCCOc1cc(C(N)=O)c2ncnc(N[C@H](CN(C)C)c3cccc(F)c3)c2c1 114344377 YERVWHTZAGNUEL-LJQANCHMSA-N 427.480 2.608 0 1 IFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(CO)c3)nc2n1 139649565 CKKRCMRAQIQQDL-IRXDYDNUSA-N 435.528 2.634 0 1 IFAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1 586941158 PKKTWTAQFMWLSF-JYRVWZFOSA-N 426.542 2.794 0 1 IFAF O=C1Oc2c(O)cccc2C(=O)[C@@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1 587563022 OUWRRTGOFRFMBY-AEFFLSMTSA-N 443.415 2.886 0 1 IFAF O=C1N=c2ccc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cc2=N1 618014950 VGCZDHIQDICYIF-OAQYLSRUSA-N 428.448 2.536 0 1 IFAF Nc1noc2c(N3CC[C@@H](NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)ccc(F)c12 1772601116 IEDPNXDELWQVRH-LLVKDONJSA-N 441.854 2.792 0 1 IFAF NS(=O)(=O)c1ccc(-n2nc(C(=O)N3CCSCC3)cc2-c2ccc(F)cc2)cc1 1857545580 DMELPKKHDKICRM-UHFFFAOYSA-N 446.529 2.515 0 1 IFAF CC1(C)C=Cc2cc3c(cc2O1)NC(=O)[C@]31C[C@@]23NC(=O)[C@@]4(CCCN4C2=O)C[C@@H]3C1(C)C 2356326583 XLSISWUDRYYGNI-UEEUSRRGSA-N 447.535 2.740 0 1 IFAF COC(=O)c1[nH]c2ccc(Br)cc2c1NC(=O)CN1CCCC[C@H]1CCO 2305805 UEMFFJCRKSGFLC-ZDUSSCGKSA-N 438.322 2.892 0 3 IFAF CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C(=O)Nc3cccc(C)n3)C(C)C)ccc21 4057332 KPXNGFNVPMHGRO-OAQYLSRUSA-N 444.557 2.631 0 3 IFAF C/C=C/C(=O)N1C[C@]2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O 13478741 JPSPRGXXMGEHQF-HEAVJSHISA-N 426.517 2.731 0 3 IFAF O=C(N[C@@H](Cc1ccccc1)C(=O)CCCC(=O)N1CCC[C@@H]1C(=O)O)c1ccccc1 28109410 OCCYDXOFQKDGHX-LEWJYISDSA-N 436.508 2.843 0 1 IFAF CC(C)C[C@H](NC(=O)Cc1cccc(F)c1)C(=O)N[C@@H]1C(=O)N(C)N=Cc2ccccc21 28899880 XFMNJQXJJFEFMB-UNMCSNQZSA-N 438.503 2.563 0 1 IFAF O=C1[C@H]2[C@@H]3CCC[C@@H](CC3)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 36187768 PDNABWPQIWNGPL-BTYSMDAFSA-N 445.995 2.844 0 1 IFAF COc1cc2nc(NC[C@@H]3CCCO3)nc(NCCCN3CCCC3=O)c2cc1OC 82132090 FTEMDDNTQOSATL-HNNXBMFYSA-N 429.521 2.662 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)c2cnccn2)C1 82199496 GXNQWDHEPUEGAY-IFMALSPDSA-N 440.544 2.634 0 1 IFAF CCOc1ccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)C[C@H](C(C)C)N3)cc1 82206480 NVPUOODZGVTWRQ-HXUWFJFHSA-N 435.528 2.914 0 1 IFAF CCNC[C@@](O)(CCCCCC[C@H](CCCO)CC[C@@H]1CC[C@@H](O)[C@H](C)N1)CC(=O)O 85488272 OPNMUXCGDBPGEJ-YWCCWUOUSA-N 444.657 2.813 0 1 IFAF biogenic,in-vitro Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1 95906464 BUIUPYUCSUAFEB-KZNAEPCWSA-N 449.483 2.672 0 1 IFAF CC(=O)Nc1ccc(CCN2CCN(c3cccc4cc(C(=O)N(C)C)oc34)CC2)nc1 114868104 WJWJXULJOUOQIG-UHFFFAOYSA-N 435.528 2.853 0 1 IFAF COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(N4CCC5(CCC(=O)N5)CC4)ncn3)c2c1 221104942 FXKMBJAIZMFBMP-HNNXBMFYSA-N 436.516 2.683 0 1 IFAF CC[C@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(S(=O)(=O)N(C)C)ccc3[nH]2)cc1 586940160 WECKVCPNXLNVIW-ZDUSSCGKSA-N 436.559 2.557 0 1 IFAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5nc(N)ncc5[nH]4)[nH]c23)cc1 586952934 JWCNRZCBLOSHAB-UHFFFAOYSA-N 435.469 2.893 0 1 IFAF Cc1nc(O)c(C(=O)O)cc1[C@@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962694467 HJICCFPNZJQLKP-KBXCAEBGSA-N 428.338 2.814 0 1 IFAF CC(C)(C)OC(=O)N1CC[C@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)[C@H]([C@H]2CCOC2)C1 962924540 SWSWJDLFKKIKDQ-PWDLFRTRSA-N 434.508 2.913 0 1 IFAF CNc1ncnc(Cl)c1[C@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963151536 WXMLPWGHMDZEKW-KOLCDFICSA-N 425.898 2.964 0 1 IFAF CC(C)(C)c1ncc(N2CCC(c3[nH]nc4c3[C@](O)(C(F)(F)F)CC(=O)N4)CC2)cn1 1857544775 RQTLYWIKHQHKCF-IBGZPJMESA-N 438.454 2.973 0 1 IFAF Cc1nc(C=O)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)CC2 3809074 DKMLYADVVLIQTK-UHFFFAOYSA-N 425.452 2.924 0 1 IFAF Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NC(C)(C)Cc2ccccc2)c1=O 13781856 GFWVZRBBUJMRSI-UHFFFAOYSA-N 434.544 2.587 0 1 IFAF COc1cc(Cn2cnc3c(=S)[nH]c(N)nc32)c(Br)c(OC)c1OC 14974573 RWNQSAJAMOFEFO-UHFFFAOYSA-N 426.296 2.908 0 1 IFAF CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCNCCN 22927889 KUDFYAJTEPHREW-QFIPXVFZSA-N 434.625 2.615 0 1 IFAF CCOc1cc(N)c(Cl)cc1C(=O)NC[C@H]1CN(Cc2ccc(C(=O)O)cc2)CCO1 27708286 CQJUWQQCAORDOB-INIZCTEOSA-N 447.919 2.650 0 1 IFAF COc1cc(CN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]2Cc2c[nH]c3ccccc23)cc(OC)c1O 29341953 XICIFMDYISKKOE-PMACEKPBSA-N 449.507 2.835 0 1 IFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C2=O 95691318 FGFJNWQPGUBCRY-VWKPWSFCSA-N 448.564 2.571 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)NC[C@H]1C 95692854 RIFMDYVXBSMSIP-STSQHVNTSA-N 439.556 2.961 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CC)[C@@H](C)CO2 95693488 ILJGMXMVVDGLNM-GUXCAODWSA-N 433.549 2.778 0 1 IFAF C[C@H]1CN(c2ccncc2CC(=O)c2ccc(F)c(-c3ccccc3F)n2)C[C@@H](N)[C@@H]1O 96177668 AUOIWMXTBNKCBJ-HGDLERNZSA-N 438.478 2.992 0 1 IFAF Cc1noc(-c2cc3cc(-c4nc(C(=O)NCc5nnc6n5CCC6)[nH]c4C)ccc3[nH]2)n1 115829476 KKVQZJUBFYFZEW-UHFFFAOYSA-N 443.471 2.693 0 1 IFAF CN(CC(=O)Nc1ccc(Cl)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 140412100 ISULJODOILXTCB-FQEVSTJZSA-N 435.862 2.668 0 1 IFAF Cn1cc(-c2cc(C(N)=O)nc3cc(CN4CCO[C@H](CC(F)(F)F)C4)ccc23)cn1 221606341 ATFSSOIYERKWIZ-OAHLLOKOSA-N 433.434 2.887 0 1 IFAF CN(C)C(=O)c1cccc(NC2=N[S@@](=O)N=C2N[C@@H](c2ccco2)C2(C)CC2)c1O 253666587 CMANXHXTSWTYRG-BEIWTESXSA-N 429.502 2.619 0 1 IFAF NC(=O)c1n[nH]c2cc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)ccc12 299858356 QXNDAZBTHHPSCK-GOSISDBHSA-N 446.467 2.844 0 1 IFAF C[C@]1(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)C=C(c2ccccc2F)NO1 587158410 XAOHEDJSPSGXJM-OAQYLSRUSA-N 444.488 2.514 0 1 IFAF Cc1nn(C)c(C)c1[C@@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584013 YFDPYRISTBTBRU-WIOPSUGQSA-N 449.507 2.932 0 1 IFAF CCn1c(SCC(=O)n2ncc3ccc(Cl)cc3c2=O)nnc1-c1cc(C)n(C)n1 587653985 GEGDBORGCPUTRU-UHFFFAOYSA-N 443.920 2.803 0 1 IFAF COC(=O)[C@]1(CC(=O)c2cnn(C)c2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587765768 UDTOPTLHKVSWEK-APBUJDDRSA-N 438.297 2.806 0 1 IFAF COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4ncco4)nn3)ccc2O)c1 653728715 UWGRVPMNGXRTBV-UHFFFAOYSA-N 434.412 2.612 0 1 IFAF Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC[C@@H](N)C(F)(F)F)c4)cnn3c2)cn1 1857607348 YMENAWJMILGLGG-MRXNPFEDSA-N 449.462 2.868 0 1 IFAF Cc1ccc(NC(=O)Cc2ccc(OC(F)F)cc2)c(S(=O)(=O)N2CCOCC2)c1 201471898 DKKHLHUZFJBLFC-UHFFFAOYSA-N 440.468 2.799 0 3 IFAF CC(C)Cn1cc(C(=O)NCCCN2CCN(C)CC2)c2c3ccccc3n(C)c2c1=O 22027384 FIBOURNZXRIIFI-UHFFFAOYSA-N 437.588 2.517 0 1 IFAF Cc1cc(-c2nnn(Cc3ccc(C(=O)O)cc3)n2)cc(C(=O)NCc2ccc(F)cc2)n1 45347649 HYCDSMAFYDBXIZ-UHFFFAOYSA-N 446.442 2.859 0 1 IFAF Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccccc2c1=O 64454330 GTIKAAJNYPWELX-UHFFFAOYSA-N 428.540 2.803 0 1 IFAF O=C1Cc2cc(S(=O)(=O)N3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc2N1 64622524 HVQJGSYCTPJCRE-UHFFFAOYSA-N 425.432 2.711 0 1 IFAF CCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2)n1 82071069 MNNRYBNYYYJWLJ-MRXNPFEDSA-N 434.587 2.652 0 1 IFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=S)NC)CC(C)(C)O2 82171860 VBPPVKXWWZFPMB-FUHWJXTLSA-N 437.606 2.632 0 1 IFAF COc1cc2c(c(OC)c1O)-c1c(cc(OC)c(OC)c1OC)C[C@@](C)(O)[C@@](C)(O)C2 95099098 GQZMODZDCJYYSH-XZOQPEGZSA-N 434.485 2.703 0 1 IFAF biogenic,in-vitro COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO 95675395 BCMJULRZXHZHRC-JXYHXMIBSA-N 441.528 2.993 0 1 IFAF O=C(C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(Cl)cc1 95906772 VSQQHDAONHYKEH-XUVXKRRUSA-N 437.968 2.887 0 1 IFAF O=C(Nc1cc(-c2ccccn2)nn1CCO)c1nc(C2CC2)ccc1Nc1cncnc1 96167383 PNQGMRYTSZRWLB-UHFFFAOYSA-N 442.483 2.996 0 1 IFAF CC[C@@H](C)OC(=O)CCN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1 103209138 RKMSXTWDODNWHE-OAHLLOKOSA-N 439.944 2.939 0 1 IFAF NC(=O)CCCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168558472 QTIIMMNXCCWYSM-CYGHRXIMSA-N 446.345 2.598 0 1 IFAF C[C@H]1CN(Cc2ccc(F)c(F)c2)C[C@@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 205450763 BECBIXJSTIGKCD-BBRMVZONSA-N 429.471 2.825 0 1 IFAF C[C@H](Nc1nc(F)cc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cnn(-c2ccc(F)cc2)c1 1772597198 TYFOBZWTJHMKET-HWWQOWPSSA-N 430.415 2.820 0 1 IFAF CC(C)=CCc1c(O)ccc2c1NC(=O)[C@@]21C[C@@]23NC(=O)[C@@]4(CCCN4C2=O)C[C@@H]3C1(C)C 2356861242 UGWPARBFCQBZRT-HUBYXDFXSA-N 449.551 2.770 0 1 IFAF O=C(Nc1ccccc1F)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 206063797 HYMUMMATNFMKKN-SCTDSRPQSA-N 448.292 2.791 0 3 IFAF Nc1nc(N2CCN(Cc3c(Cl)cccc3Cl)CC2)nc2nc(-c3ccco3)nn12 13581756 FXSJZDLVCLGPJW-UHFFFAOYSA-N 445.314 2.991 0 1 IFAF O=C(C[C@@H]1CCCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 35273918 AVNPCOQLNCMCEC-SFHVURJKSA-N 434.500 2.847 0 1 IFAF Fc1ccc(Cn2nnc3ncc(-c4cccc(OCCN5CCOCC5)c4)nc32)cc1 43082730 LBRSJIRWKUSQCA-UHFFFAOYSA-N 434.475 2.787 0 1 IFAF CN(C)C(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1 95903027 HTNOASUNFPMBNX-DCZASFAJSA-N 443.475 2.942 0 1 IFAF CC(C)C1=C2[C@H]3CC[C@H]4[C@@H](O)O[C@@H]5[C@H](O)CO[C@H]6O[C@H]([C@@H]4[C@@]65O)[C@@]3(C)CC[C@@]2(C)CC1 100776809 FTZQOXPOWUWXJV-GZNSIRSPSA-N 434.573 2.746 0 1 IFAF endogenous,in-man CS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1 142190520 FEFVYHADALRIRN-YIXHJXPBSA-N 442.518 2.970 0 1 IFAF Cn1nc(-c2nc3cc(C(F)(F)F)ncc3[nH]2)c(I)c1C(=O)O 587179653 FEAVICRBZDQBIF-UHFFFAOYSA-N 437.119 2.680 0 1 IFAF CCCCN1C(=O)NC(=O)[C@@H](N(CC)Cc2nc3cc(C(F)(F)F)ccc3o2)[C@H]1N 618015630 XIQPWBJSHAAOLX-HOTGVXAUSA-N 427.427 2.674 0 1 IFAF CCOC(=O)CC[C@@]1(c2cccc(CN3CCOCC3)c2)NCCc2nc3ccccn3c21 962992034 WQYNSHWPQMXJRW-SANMLTNESA-N 448.567 2.899 0 1 IFAF COC(=O)[C@@H]1C[C@]23C(=O)[C@H]4C[C@H]5N(C[C@@H]4C)C[C@H](CCC4=C2[C@H]1CC4)[C@@]53COC(C)=O 2356668753 AKKGRTXQCJCVRL-OKCGMLIOSA-N 427.541 2.755 0 1 IFAF CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(N(C)C(C)C)ncnc32)O1 61925544 LDYXDQPUSLBGBZ-VQTJNVASSA-N 438.532 2.634 0 3 IFAF N=C(N)c1cccc(CNC(=O)c2cc3cc(O)ccc3n2Cc2cccc(C(=N)N)c2)c1 4631092 WQMLURUPDYUIKJ-UHFFFAOYSA-N 440.507 2.893 0 1 IFAF CS(=O)(=O)CCCn1c(Cn2c(=O)n(C3CCC3)c3ccncc32)nc2ccccc21 28820889 XUEDTVQOUIYROS-UHFFFAOYSA-N 439.541 2.756 0 1 IFAF COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)N(C(=O)C(=O)N1CCOCC1)CC2 29124229 HMORVVYYXCMDPD-OAQYLSRUSA-N 444.915 2.690 0 1 IFAF NC(=O)[C@H](CO)N(Cc1ccc(Br)cc1)Cc1cc(-c2ccccc2)on1 29563338 TWBCCFFXQIPIMZ-SFHVURJKSA-N 430.302 2.953 0 1 IFAF O=C(NCc1cccc(CNC(=O)OCCCc2c[nH]cn2)c1)OCCCc1c[nH]cn1 36289069 ANTZCCLUSVYIOC-UHFFFAOYSA-N 440.504 2.851 0 1 IFAF CC(C)(C(=O)O)n1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175470 MDZZLIVEAJHMGH-UHFFFAOYSA-N 446.471 2.657 0 1 IFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1c1cccc(OCc2c(C)no[n+]2[O-])c1 100049486 IUYHZSXJWWHRST-ZMESVYRVSA-N 429.429 2.617 0 1 IFAF COc1nccc2oc(-c3cnc4ccc(OCCC[S@](C)(=O)=NC#N)nn34)cc12 219885843 QPQGESIICFUNKN-PMERELPUSA-N 426.458 2.894 0 1 IFAF COc1cc2c3c(c1)O[C@H]([C@H]1[C@H](OC(=O)c4ccccc4)C[C@@H]4OC(=O)C[C@@H]41)[C@@H](C2)C3=O 587454921 ZJKWROBIRVUKBX-DZTCZNHWSA-N 434.444 2.988 0 1 IFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C(=O)OCC)C(=O)C[C@H]1C(=O)OCC 587476669 ACDZPWPLGUDUFE-SYJLOODJSA-N 432.469 2.770 0 1 IFAF CCn1cc([C@]2(CN3CCOCC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587766848 XKEABKCTFCBMBF-XOBRGWDASA-N 437.357 2.915 0 1 IFAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c(N)ncnc2[nH]1 587788352 YXSFZGJCTCEBDJ-UHFFFAOYSA-N 437.412 2.909 0 1 IFAF C[C@@]1(c2ccc(NS(C)(=O)=O)cc2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962626541 BQDDNIZEUCQJNY-PKTZIBPZSA-N 439.537 2.968 0 1 IFAF CC(=O)O[C@@]1(C)CC[C@@H](C(C)C)[C@H]2[C@@H]3O[C@H](C[C@@](C)(O)[C@@H](O)CC[C@@]3(C)OC(C)=O)[C@@H]21 2356578889 KHUQOYYLDDDPIZ-FFLJMZTDSA-N 440.577 2.992 0 1 IFAF N[C@@H](CS[C@](Cn1cncn1)(C(=O)c1ccccc1Cl)c1ccc(F)cc1)C(=O)O 2356859951 TZYAOSFLCQVQJN-PXNSSMCTSA-N 448.907 2.994 0 1 IFAF O=C(C[C@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCc1ccccn1 13636777 NNKTWRSHPASACV-DEOSSOPVSA-N 428.536 2.798 0 3 IFAF O=C(COC(=O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)c1ccccc1 13424605 HMOOHAJODBTTHZ-SSQPMERFSA-N 429.472 2.831 0 1 IFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cnc(Br)cc1c2C 13740825 WBLBIGPXRKCBEI-FQEVSTJZSA-N 442.269 2.546 0 1 IFAF in-vitro O=C1N(Cc2ccc3[nH]ncc3c2)[C@H](Cc2ccccc2)[C@H](O)[C@H](O)C23CCC(CC2)N13 27179084 FESCFDVJPAYJDY-KSSRGKEMSA-N 432.524 2.829 0 1 IFAF CC(C)(C)OC(=O)N1C[C@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)C[C@@H]1CO 27990988 XTBKOSKTJJXBTP-HUUCEWRRSA-N 425.489 2.929 0 1 IFAF CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CSc2ccccc2N(CC(=O)O)C1=O 29320528 JHCMSDHPXGWVKN-ROUUACIJSA-N 442.537 2.733 0 1 IFAF Cc1ccc(-c2cc(C(=O)N3CCCCCC3)no2)cc1S(=O)(=O)N1CCOCC1 71928046 LSRHRSUVVFISLD-UHFFFAOYSA-N 433.530 2.687 0 1 IFAF Cc1cccc2cc(Cn3nc(C#C[C@@H](C)O)c4c(N)ncnc43)n(C3CCCC3)c(=O)c12 88345783 HISYYNTVMOSYII-MRXNPFEDSA-N 442.523 2.928 0 1 IFAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@H]23)cc1 95795344 LURUAEVVSCDZBN-VDKIKQQVSA-N 427.504 2.868 0 1 IFAF O=C(COC(=O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1)c1ccc2c(c1)OCCO2 101030952 UPHOXCOHYGKJBL-KDURUIRLSA-N 447.443 2.953 0 1 IFAF CN[C@H]1Cc2cc(F)c(CNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccccc1 114195389 JECCAYNKSCZQNF-FPOVZHCZSA-N 428.533 2.508 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3ccccc3F)ccc2N)c1N1CC[C@H](F)[C@H](N)CC1 169699308 QSIQZITVOIMBTL-JKSUJKDBSA-N 441.486 2.721 0 1 IFAF CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CC(N)=O)c3nc4ccccc4[nH]3)cccc12 586934667 HWPSEBXZRBYLLV-SFHVURJKSA-N 437.525 2.677 0 1 IFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(OC)c(C[S@@](=O)CC(=O)O)c1)[C@@H](C2)C3=O 587448885 MNPOKAWAQZLIFT-DYQIPKIZSA-N 430.478 2.700 0 1 IFAF COC(=O)[C@@]1(CC(=O)c2cn(C)nc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587757574 OTRGLAUFIZLSIB-OVWNDWIMSA-N 438.297 2.806 0 1 IFAF O=C1N=c2ccc(NC(=O)[C@H](Cc3ccccc3)NC(=O)OCc3ccccc3)cc2=N1 618014945 VGCZDHIQDICYIF-NRFANRHFSA-N 428.448 2.536 0 1 IFAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2sc(N3CCOCC3)nc2Cl)N1 963225372 JYIFWRDFWWXILA-CVEARBPZSA-N 430.917 2.870 0 1 IFAF O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3ncc(F)cc23)nc2nccnc12 1857584361 KVSNFSZCOUHXQY-VVUBSENTSA-N 433.447 2.825 0 1 IFAF CC(=C[C@H](O)[C@@H]1O[C@H]2CCC(Cl)=CCC=C(C)[C@H](O)CC(=O)O[C@H]1C2)CC(=O)O 2356582249 YRWQFUVUGRHGTJ-UONLAYADSA-N 428.909 2.842 0 1 IFAF CC(C)C[C@@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)Nc2ccc(F)cc2)C(C)C)CC1 15958276 XPTXDFFAELYJMH-UXHICEINSA-N 434.556 2.517 0 1 IFAF biogenic CC(=O)S[C@H](C(=O)c1ccc(Br)cc1)[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O 27317134 UWIBVAUAEBBHOQ-OOVXXXAESA-N 442.331 2.992 0 1 IFAF CC(=O)/N=c1/[nH]c2ccc(CCNC(=O)Nc3cc(C)c(Cl)cc3OCCN)cc2[nH]1 71317383 BVYOCUGVYPZGJW-UHFFFAOYSA-N 444.923 2.607 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H](C)NC[C@@H]1C 95872020 CYBXXMFHQYVKCO-MRUHUIDDSA-N 432.565 2.844 0 1 IFAF CCCN1[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]1[C@@H](C(=O)NCc1ccccn1)[C@@H]2CO 95879850 IYJWAGKIBKLUCV-AZOUXBGGSA-N 448.567 2.501 0 1 IFAF O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2)C1CCC1 95899499 PRYLYKQBYRUEPT-GBPFJNKXSA-N 428.529 2.822 0 1 IFAF COc1ccc(C[C@@H]2COCCN2C(=O)c2ccccc2-n2nccn2)cc1-n1cccn1 205648514 HZTIXYMNAITACJ-LJQANCHMSA-N 444.495 2.545 0 1 IFAF Oc1nc(N2CCOCC2)nc(N[C@@H]2CCCCNC2)c1-c1nc2ccccc2s1 473114671 OMJQTFKNPURBLE-CQSZACIVSA-N 426.546 2.850 0 1 IFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC4(CC4)C3)n2)cc1OC(F)F 653685028 LABSVZMTTHRCMW-KBPBESRZSA-N 430.459 2.690 0 1 IFAF O=C(Nc1cccc(O)c1)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(COc2ccccc2)nn1 2356831971 HYSAFZSZMLSGBN-KPDCDPCYSA-N 433.512 2.912 0 1 IFAF CCCCNC(=O)CSc1nc2cc3c(cc2c(=O)n1CCCN(CC)CC)OCO3 4111706 MSDXWQAXGUVKLX-UHFFFAOYSA-N 448.589 2.866 0 3 IFAF C[C@@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)CCc1cccs1 61928332 OUMFLYMVUDOYTQ-IBGZPJMESA-N 440.974 2.971 0 3 IFAF COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@H]2COC(C)=O)ccc1O 13400191 ICLAWMWLMZMRGC-PKOBYXMFSA-N 428.393 2.960 0 1 IFAF biogenic Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccccc2c1=O 59855451 HLMKBCUKQMBYDR-UHFFFAOYSA-N 446.580 2.963 0 1 IFAF Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)CN(CC(=O)N1CCOCC1)C2=O 73138464 SOFQOASLSXGZBR-UHFFFAOYSA-N 449.338 2.637 0 1 IFAF Cc1ccc(Nc2nc3cc(C(=O)N4CCC[C@H]4C(N)=O)ccc3n2CCCO)c(C)c1 82191255 HZMZEHLCRMHNSW-NRFANRHFSA-N 435.528 2.869 0 1 IFAF Cc1c(Cl)ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NCC2CCNCC2)c1Cl 84739618 IGZMXWNBQAYASX-HNNXBMFYSA-N 434.389 2.571 0 1 IFAF O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(N3CCNCC3)cc1)CC2 299864073 LVDIBXLQOSELNY-UHFFFAOYSA-N 425.964 2.918 0 1 IFAF O=C(CCNCC1(O)CC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857549838 HKFJRKDYNHAKBZ-UHFFFAOYSA-N 429.571 2.509 0 1 IFAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@@H]2[C@@H]1O 2356309074 WUCHLTJKSMIIEI-AHHNAKARSA-N 428.577 2.657 0 1 IFAF CN1C[C@H](NCc2cccnc2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356322492 KUYMMQKWBOIAEC-GHTZIAJQSA-N 430.499 2.783 0 1 IFAF COC(=O)c1ccc2nc(CO[C@@H]3CN(Cc4ccc5c(c4)OCO5)C[C@H]3F)[nH]c2c1 2356378586 QFXKLXKIRNITRU-FOIQADDNSA-N 427.432 2.817 0 1 IFAF CCN(CC)c1nc(NC[C@H](O)c2ccc(O)c(CO)c2)nc2cc(OC)c(OC)cc12 29405339 VWPRQMWUKDVXCS-IBGZPJMESA-N 442.516 2.837 0 1 IFAF COc1ccccc1N1CCN(CCN2C(=O)N[C@H]3c4ccccc4S[C@H]3C2=O)CC1 40937700 JRTYMGUXHKIIRB-LEWJYISDSA-N 438.553 2.585 0 1 IFAF CC(C)(C)NS(=O)(=O)[C@@H](Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1 96258557 JJPZNOGLTIGDCA-KRWDZBQOSA-N 445.497 2.853 0 1 IFAF CCc1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)c1c(C)[n+]([O-])c2ccccc2[n+]1[O-] 103013682 IRXNJSVZSWQMOP-UHFFFAOYSA-N 435.480 2.881 0 1 IFAF CC(C)(C)OC(=O)N1CCC[C@H](COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2F)C1 207148292 QDKUSXNQAGPGFF-LBPRGKRZSA-N 448.488 2.680 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@@H](C)CO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1 210584194 DPVRTJAYOKJIFQ-AOMKIAJQSA-N 447.474 2.861 0 1 IFAF [C-]#[N+]c1c(F)ccc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)c1C 261134895 LVUBRMJZLGDVHQ-UHFFFAOYSA-N 433.491 2.590 0 1 IFAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cccc(O)c3[nH]2)c1 586944878 ZYQXFYOQSBGNEI-UHFFFAOYSA-N 448.932 2.880 0 1 IFAF CN1CCN(Cc2ccc(NC(=O)c3ccc4[nH]c(-c5ncc(N)cn5)nc4c3)cc2)CC1 587252310 CDBQSGLMAPGLAA-UHFFFAOYSA-N 442.527 2.602 0 1 IFAF COC(=O)C1CCN(C(=O)C[C@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587579880 ALXYSPHFQASGDP-RDPSFJRHSA-N 439.464 2.914 0 1 IFAF COC(=O)[C@@H](N=O)[C@@]1(C(C)C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922985 LCIOMCFKKHVAPX-JQVVWYNYSA-N 428.441 2.943 0 1 IFAF O=C1CN(c2nccc3c(-c4ccc5c(c4)CC(=O)N5)c(-c4ccc(F)cc4)nn23)CCN1 1857565072 CBXDLBNUJHIYRZ-UHFFFAOYSA-N 442.454 2.633 0 1 IFAF COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCCC(=O)N(C)C 1857753538 HPGVIFCARYHVKJ-UHFFFAOYSA-N 433.578 2.824 0 1 IFAF COc1ccccc1CCN1C[C@H](C(=O)N(C)C[C@H]2CCCN3CCCC[C@@H]23)CC1=O 2356707390 VNFOMMRINDCVPS-VSKRKVRLSA-N 427.589 2.809 0 1 IFAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCN3CCCC[C@@H]3C)c21 2457163 YRWVSIJBSXXHIG-ZDUSSCGKSA-N 444.395 2.511 0 3 IFAF COc1ccc(-c2onc(-c3ccccc3Cl)c2C(=O)NC[C@H](O)CO)c(OC)c1 776961 UCHPCCVXVSVFRS-LBPRGKRZSA-N 432.860 2.762 0 1 IFAF COc1ccc(S(=O)(=O)N(Cc2cc(C)on2)[C@H](Cc2cccs2)C(=O)O)cc1 13440870 WRBHBHCZUGBGPZ-GOSISDBHSA-N 436.511 2.940 0 1 IFAF CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](NCc5ccccc5)CO[C@H]34)n2)cc1 36369401 QOMAYEHXRDHSCE-OLKYXYMISA-N 431.540 2.946 0 1 IFAF biogenic CN(CCCc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 40641389 GFECICQWBKNZBT-UHFFFAOYSA-N 439.603 2.537 0 1 IFAF CCCCNC(=O)CC[C@@H](NS(=O)(=O)c1cc(C)ccc1Cl)C(=O)NCCCC 40901578 NSXPDQBWIVSVJB-QGZVFWFLSA-N 446.013 2.908 0 1 IFAF Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCOCC3)cnn2-c2ccccc2)cc1 73195602 XUICATCWRHDGPN-UHFFFAOYSA-N 440.525 2.890 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cc(OC)ccc2OC)C1 82200219 WWDKPRXENPSRHG-WLRLJWMZSA-N 448.560 2.523 0 1 IFAF COC(=O)c1c(/C(O)=C(\O)c2cc3c(cc2CCN(C)C)OCO3)ccc2c1OCO2 85565891 QTXGLTPKAWEPFB-FMQUCBEESA-N 429.425 2.977 0 1 IFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CC1)O2 95848803 ROCKANQGRCOFFC-JKSBSHDWSA-N 446.592 2.778 0 1 IFAF NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(C(N)=O)c3ncncc23)CC1 143681542 ZCQTXVUQUXOPOV-LJQANCHMSA-N 444.461 2.570 0 1 IFAF C[C@@H](NC(=O)c1cnn2ccc(N3C[C@@H](O)C[C@@H]3c3cccc(F)c3)nc12)C(F)(F)F 169704280 GZISOCBRRUTHKW-DIOULYMOSA-N 437.397 2.861 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCO[C@H](C)C4)n3)C2)cc1 261072848 AKSRKDPMIWJWFP-LLGFUMIMSA-N 425.533 2.557 0 1 IFAF CCCCCC[C@@H](C)/C=C(C)/C=C/C(=O)N[C@H]1C[C@@]2(O[C@H]1OC)[C@H]1O[C@H]1C(=O)[C@H]1O[C@H]12 299860060 GKVIDXZWKPCOHE-XDSSALHJSA-N 433.545 2.829 0 1 IFAF CN1CCN(C(=S)SCC(=O)Nc2cccc(NC(=O)c3ccccn3)c2)CC1 1857540552 BNLSXJOHDXPITM-UHFFFAOYSA-N 429.571 2.538 0 1 IFAF C[C@@H]1C[C@H](O)C2=C(COC(=O)/C=C/c3ccccc3)C(=O)OC2=C[C@@]2(C)CC[C@]1(O)O2 1857743453 MYPANVKGZBRKDJ-CXYZRSCZSA-N 426.465 2.639 0 1 IFAF CN=c1[nH]c2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)Nc1cccc(O)c1 2356309804 OUQOTAOPKIVOIG-HCEATEFRSA-N 445.585 2.757 0 1 IFAF COc1ccc([C@@H]2OC[C@@H](C(=O)c3cc(OC)c(OC)c(OC)c3)[C@@H]2CO)cc1OC 15161244 QLEYCCSZYVKRKW-DMPWYTOCSA-N 432.469 2.909 0 1 IFAF biogenic,in-vitro O=C(O)c1ccc(/C=C/S(=O)(=O)CS(=O)(=O)/C=C/c2ccc(C(=O)O)cc2)cc1 28642554 VQXUYDXXVMFWJJ-WGDLNXRISA-N 436.463 2.512 0 1 IFAF O=C(N[C@@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5)c1ccccc1 40608951 JTROBHIBXSVMKT-WCVGIQGPSA-N 446.547 2.755 0 1 IFAF Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cc(F)ccc2c1=O 59854627 PWVBQEUMVVPFJT-UHFFFAOYSA-N 446.530 2.943 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)NCCCN3CCCC3)cs2)c1 82083349 IGIFPAGDNZYYKM-HNNXBMFYSA-N 446.573 2.548 0 1 IFAF O=C(NCC[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccc(C(F)(F)F)cc1 95907271 OXZQWOWZCAUFPZ-IXDOHACOSA-N 429.439 2.652 0 1 IFAF CCOC(=O)[C@H](C)N(C)C(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2 143765677 MCOHRYNEZCKQCX-QFBILLFUSA-N 441.528 2.923 0 1 IFAF COc1ccccc1N1CCN([C@@H](C)CN2C(=O)[C@@H]3Nc4ccccc4[C@@H]3N(C)C2=O)CC1 169293183 UCBWPLMMPGNDKQ-IMRHEYAYSA-N 449.555 2.635 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C=C[C@@H]54)[C@H]3C2=O)CC1 253674424 SPQLZFKUEFXYHP-VSWDCLHOSA-N 447.579 2.817 0 1 IFAF C[C@]12CC[C@@](O)(C[C@H](O)CO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 299846642 IUOVTMOUSUARLM-MCZMGDAMSA-N 448.600 2.718 0 1 IFAF CCCOc1cc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2cc1Br 586922215 RNVKTEGNWLDRAK-UHFFFAOYSA-N 427.324 2.963 0 1 IFAF COC(=O)c1n[nH]c(-n2cccc2[C@@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587755758 QLIWTTPXZFQVIU-VFZGTOFNSA-N 434.269 2.907 0 1 IFAF COc1ccc2c(c1)[C@](C)(c1c(C)nn(CCC(=O)N3CCOCC3)c1C)N[C@H]1CC[C@H]21 962997734 TVOLALIYDMBZEF-JLRUASKGSA-N 438.572 2.870 0 1 IFAF NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)cc1 1857744874 ZQMJRMGRRHWVKV-HSZRJFAPSA-N 449.576 2.903 0 1 IFAF COc1ccc([C@H](O)[C@@H]2CO[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2CO)cc1OC 2356476590 HIVHBYHHZGTBDZ-VYXDICFBSA-N 434.485 2.759 0 1 IFAF Cc1cc(C)n(-c2ccc(S(=O)(=O)N3CC(=O)N(c4ccccc4)C3=S)cc2)n1 1576523 RXIHEMAIFQWDBH-UHFFFAOYSA-N 426.523 2.812 0 1 IFAF COc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCN1CCOCC1 4055118 RGBHWFFYXXYKEE-IFMALSPDSA-N 443.931 2.889 0 1 IFAF O=C(O[C@H]1CN2CCC1CC2)[C@@](O)(C/C=C\I)c1ccccc1 13603578 MMUQVFDMUDOFSH-DQMBVKLJSA-N 427.282 2.850 0 1 IFAF CCOCCCNC(=O)[C@@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15959096 CDEQZKAYFLILLN-NTKDMRAZSA-N 440.544 2.771 0 1 IFAF biogenic CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1C(=O)O 31274444 VXFJYXUZANRPDJ-KPACCLEDSA-N 430.545 2.773 0 1 IFAF O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(C2CCCC2)CC1 39448941 NJEIHWZSSNSDBN-UHFFFAOYSA-N 429.380 2.700 0 1 IFAF CC(C)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O 71340825 QNLZWZWRHWSHBM-UHFFFAOYSA-N 448.951 2.519 0 1 IFAF CC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1ccccc1 95881429 CIRAGUKJUQGHED-YXPKMTABSA-N 433.508 2.564 0 1 IFAF O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@H](CO)[C@@H]1O2 95899377 DGKFIUXFKPBMPY-NOOBJOLFSA-N 428.529 2.869 0 1 IFAF CC(=O)N(Cc1ccco1)C(=O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1 299827312 XMAAUUAOAIWQKO-UHFFFAOYSA-N 438.461 2.813 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](C)(C2C(=O)CC(C)(C(=O)O)CC2=O)N1 587826294 KJIGKLBBAWKKHD-NHWYDGFXSA-N 426.282 2.977 0 1 IFAF NC(=O)c1c(NC(=O)c2ccc(CN3CCOCC3)cc2)sc2c1CCC[C@H]2CCO 1772625922 CVEDGTUAHGHAGO-INIZCTEOSA-N 443.569 2.734 0 1 IFAF O=C(CCN[C@H]1CC[C@@H](O)C1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857586459 YVVHYQWLEBOIOD-QWHCGFSZSA-N 443.598 2.897 0 1 IFAF CN(C)C1CN(CCC(=O)Nc2sc3c(c2-c2nc4cnccc4s2)CCNC3)C1 1857590985 QFULOHYVZVTEMX-UHFFFAOYSA-N 442.614 2.640 0 1 IFAF O=C(Cn1c(=O)c(/C=C/c2ccccc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F 1857600882 IXAGNBDAEITJFJ-ZHACJKMWSA-N 437.399 2.533 0 1 IFAF C[C@]1(O)CCN(C(=O)N2CCOCC2)[C@H](c2cccs2)[C@@H]1NC(=O)c1ccc(F)cc1 2356288346 BCGQRCXAXNKMIN-DXIQSLLYSA-N 447.532 2.636 0 1 IFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC 767278 DNGWLCQDUOXSQW-QUCCMNQESA-N 442.512 2.939 0 1 IFAF C=C[C@](C)(O)C[C@H](O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@H]1C)[C@](C)(COC(C)=O)C(=O)CC2 14758369 QIFOGQJGAIFKAU-ZJFDUALZSA-N 436.545 2.881 0 1 IFAF biogenic CC(C)C1=C2[C@@H]3CC=C(CO)[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1 15203081 DMPGFSQMXITJPT-HWAGZVMGSA-N 434.573 2.709 0 1 IFAF endogenous,in-man CCOc1ccccc1-c1nc(C(=O)N2CCC[C@@H]2C(=O)N2CCCNCC2)cs1 82073248 VCGMBTCRMJOBOS-GOSISDBHSA-N 428.558 2.635 0 1 IFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(C[C@@H]1CCCO1)C(=S)NC)CC(C)(C)O2 82172693 YDBZZRSECSYWPW-JENIJYKNSA-N 449.617 2.775 0 1 IFAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]1C 95689837 FNRFWBTYLPGHMZ-QYWGDWMGSA-N 445.560 2.778 0 1 IFAF CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1CC1CC1 95879941 OZLKGZKOGSUAMZ-BCDWKAIYSA-N 447.579 2.919 0 1 IFAF CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1 95900719 IVKRNFCOUULTQI-VGOBXOCWSA-N 443.475 2.942 0 1 IFAF O=C(C[C@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(Cl)cc1 95906670 XHVPXRPDTSKFBG-VAMGGRTRSA-N 435.952 2.663 0 1 IFAF CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)cc2C[C@@H]1C 104148648 NTCKEVVPLWFMCB-OLPIVMHESA-N 435.590 2.593 0 1 IFAF NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NS(=O)(=O)c4cccs4)cc23)c1 166996375 BACIJVCILOSSEY-UHFFFAOYSA-N 434.524 2.740 0 1 IFAF CCCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(I)c1 169317323 VVPPYFULOUFSTK-ZDUSSCGKSA-N 435.306 2.560 0 1 IFAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1(O)CCCC1 261090489 DKNAYNJDTLBNCH-MXVIHJGJSA-N 443.588 2.908 0 1 IFAF COc1cc2c(cc1OS(N)(=O)=O)CCN(Cc1cc(Cl)c(OC)c(OC)c1)C2 473134083 BOKVOWAFTCBJFL-UHFFFAOYSA-N 442.921 2.506 0 1 IFAF O=S(=O)(c1ccc2[nH]c(-c3ccc(F)c(Br)n3)nc2c1)N1CCOCC1 587155064 IZQAFGWBVPHZKM-UHFFFAOYSA-N 441.282 2.547 0 1 IFAF CCc1ccccc1-n1c(C)cn2c3c(=O)n([C@@H](C)C(=O)OC(C)C)c(=O)n(C)c3nc12 621431708 YJKHGMNTFKGVOR-HNNXBMFYSA-N 437.500 2.522 0 1 IFAF CCOC(=O)C1=C[C@H]([C@@]2(C)NC3(CC3)Cc3ccc(Br)cc32)C(=O)N(C)C1=N 961611950 DVIPECVHFYHFIX-JXFKEZNVSA-N 446.345 2.898 0 1 IFAF Oc1nc(N2C[C@@H]3CC[C@H](C2)O3)nc(N[C@H]2CCCNC2)c1-c1nc2ccccc2s1 1772630997 BCPPUHGMJOOJSL-SOUVJXGZSA-N 438.557 2.990 0 1 IFAF O=C1S/C(=C\c2ccco2)C(=O)N1C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 1857583521 OZPZIHMOWXGJRQ-WETRKIQUSA-N 432.408 2.774 0 1 IFAF CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@]1(O)OC[C@H](O)[C@H](O)[C@@H]1O 2356550910 OASOZYQSSVWTER-BIHRQFPBSA-N 440.577 2.921 0 1 IFAF CCOC(=O)C1(C[C@H]2CCCCO2)CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 13659314 ZFPQUHGPIAELHA-GOSISDBHSA-N 425.547 2.988 0 3 IFAF C[C@]1(C(=O)Nc2ccc3c(c2)OCCO3)CSCC(=O)N1CCOc1ccccc1 95603065 WJWPQSOZKJUPHW-JOCHJYFZSA-N 428.510 2.809 0 3 IFAF O=C(NCc1ccc(F)c(F)c1)C1=COC2=NC(=O)N(Cc3ccc(F)cc3)CCN12 206059007 JILQMTFIBXRTME-UHFFFAOYSA-N 430.386 2.886 0 3 IFAF COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=C(c3ccccc3)C(=O)OC1)C2=O 607553 BGWUSOLMGXQVKF-UHFFFAOYSA-N 443.477 2.905 0 1 IFAF CC[C@H](NC(=O)[C@@H](NC)C(C)(C)c1ccccc1)C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C 13583062 BWXDEEIHPCVSJZ-RYZAMWJRSA-N 445.604 2.961 0 1 IFAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)C(=O)OC)cn1 35902143 INPIJMMJIYSUTN-INIZCTEOSA-N 436.459 2.536 0 1 IFAF CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc3cc(OCCCOC)ccc23)c1 68267690 BWIUPWHYSIZHBS-UHFFFAOYSA-N 445.545 2.763 0 1 IFAF COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)C=C(C)C)C3 82196258 BTGDOFLYUOHKCJ-UHFFFAOYSA-N 426.439 2.717 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)NC3CCCCC3)cc2C1=O 95857023 VXFJIZOVTNBNAE-HYFFOGBASA-N 446.592 2.923 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N3CCCCC3)O[C@H]1CO2 95888434 DEUDVIDKDIWUGK-LMNJBCLMSA-N 443.544 2.818 0 1 IFAF Cc1ccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3Cc2cccnc2)cc1 95894704 SHQNIKSLQGYNDM-RBZQAINGSA-N 435.549 2.928 0 1 IFAF CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1 95899282 RYECPGKWYGDOHH-FDGCKHTNSA-N 431.533 2.661 0 1 IFAF O=C(N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2)c1cnc(NC2CCOCC2)nc1OC1CCC1 101584911 OQYNPGFEABZSEN-PWOFPUSRSA-N 442.560 2.668 0 1 IFAF CS[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc4c(c3)OCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O 142235005 ITPVCQIIDNERCQ-CRSSMBPESA-N 438.929 2.545 0 1 IFAF NS(=O)(=O)c1ccc(F)cc1NS(=O)(=O)/C=C/c1ccc(Br)cc1 143655675 HOYVJKRBYPBAIU-BQYQJAHWSA-N 435.296 2.648 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@@H]45)[C@H]3C2=O)CC1 253701764 YNJVCNKZQNAPMV-KHTMQFLISA-N 435.568 2.651 0 1 IFAF Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@@H](COc2cnc4ccccc4n2)C3)c(-n2ccnn2)n1 473170779 OWVHCCIPFPUGLI-WWMYMODYSA-N 441.495 2.986 0 1 IFAF Cn1nc(C(=O)O)c(I)c1-c1nc2cc3c(cc2[nH]1)OC(F)(F)O3 587180374 PNVGZJJSGYVGHH-UHFFFAOYSA-N 448.123 2.588 0 1 IFAF COc1ccc(OC)c(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3ccccc32)c1 1772634986 HLZBIFRIMOAADV-UHFFFAOYSA-N 429.542 2.643 0 1 IFAF COc1ccc(CNC(=O)[C@H]2CCC[C@H](NC(=O)NC3CCCC3)CN(C)C(=O)C2)cc1 2356317829 VNFYRCDHBXQBHT-ICSRJNTNSA-N 444.576 2.570 0 1 IFAF C[C@@H]1CCCCN1CCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 9211088 IQKDBWIOLOWPQY-RTBURBONSA-N 439.608 2.760 0 3 IFAF C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/CC)C3)c1 13478981 MFZRVIZLFDIOQP-OGTWJFAPSA-N 436.512 2.673 0 3 IFAF CC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(C)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95714899 AUJCMPLCUJFKAI-DRSNIGMVSA-N 425.529 2.755 0 1 IFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(CO)cc3)nc2n1 139601015 NJKQYVNIILJVTP-IRXDYDNUSA-N 435.528 2.634 0 1 IFAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3ccc(C4CC4)n3)c2)c2cnc(N)nc21 169707813 YCLNSIOZHCMOPZ-UHFFFAOYSA-N 444.499 2.933 0 1 IFAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3cnnc(O)c3[nH]2)c1 586930661 OKCWEDNKAMEKTM-UHFFFAOYSA-N 430.534 2.746 0 1 IFAF COC(=O)C(=O)C[C@]1(c2cnn(C)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587761618 BGNBSDWHTIWDLQ-OVWNDWIMSA-N 438.297 2.540 0 1 IFAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@H](c2n[nH]cc2I)N1 962966821 AOGVWKAHMNEGET-PELKAZGASA-N 439.587 2.634 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@]3(C2)N[C@H]2Cc4c3ccnc4C2=O)cc1 963289268 LIJQKQVFENCZGA-DHLKQENFSA-N 445.544 2.591 0 1 IFAF CN(C)c1ccc(-c2nc3c4ncn(CCCNC(=N)N)c4ncn3c2NC(C)(C)C)cc1 1857565012 HRAJZIVOPYUCLA-UHFFFAOYSA-N 448.579 2.896 0 1 IFAF Nc1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C[C@H]1CCNCC1(F)F 1911578564 NVKLSTALJDNQBX-SNVBAGLBSA-N 429.353 2.859 0 1 IFAF COc1ccc(C=CC(=O)OC[C@H](O)COC(=O)C=Cc2ccc(O)cc2)cc1OC 2356320255 PZUDFJHNHAVTLF-LJQANCHMSA-N 428.437 2.583 0 1 IFAF COC(=O)CC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356322348 SYHUKNSTHJICMX-NZYKHVQDSA-N 438.605 2.508 0 1 IFAF Cc1ccc(C23C[C@@H]4C[C@@H](CC(C(=O)OCC(=O)N[C@@H]5CCS(=O)(=O)C5)(C4)C2)C3)cc1 18036337 LLVPELUQPWSWSV-LGELHCKASA-N 445.581 2.680 0 1 IFAF Nc1nc(N)c2c(OCC3CCN(S(=O)(=O)c4cccc(Cl)c4)CC3)cccc2n1 28971807 AGIWZPGADYOSBO-UHFFFAOYSA-N 447.948 2.927 0 1 IFAF COc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@@H]3CN(C)Cc2ccccc2)cc1 43526808 FVUIHLYIFBWIKB-BHIFYINESA-N 443.613 2.816 0 1 IFAF biogenic COc1cc([C@@H]2[C@@H](OC)N(C)C(=O)[C@]23CCCN3)c(Br)cc1Br 85647926 RSLQUDKBNGEKGY-FMKPAKJESA-N 448.155 2.871 0 1 IFAF biogenic O=C(Cc1cccnc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCCCC1 95667458 DHVQGNZPCDTQLW-VWNXMTODSA-N 433.552 2.772 0 1 IFAF CCCC(=O)N1CCC2(CC1)CN(C(C)=O)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95796303 LQHPTFMCEXWYJV-HXUWFJFHSA-N 427.545 2.743 0 1 IFAF CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)C5CCOCC5)C[C@@H]3N4)cc2)cc1 100106146 CADCYXSMPVUNSD-UBRQYEGLSA-N 433.552 2.748 0 1 IFAF Oc1ccc2c(c1)[C@]13CCN(CC4(O)CC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 103257214 BGBLNHNJQCERSP-ZRJLEYOISA-N 428.532 2.863 0 1 IFAF Cc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2C2=C[C@H]3N=CCN[C@H]3C=C2)n1 169722334 WTBLUKVFCSUYHD-PZJWPPBQSA-N 439.523 2.856 0 1 IFAF CCCc1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cn2)cc1 208094916 CZSGNIWSDGUFPP-UHFFFAOYSA-N 439.468 2.572 0 1 IFAF Cc1cc2c(-c3nc4c(c(C5(S(C)(=O)=O)CC5)n3)OC[C@@H]3COCCN43)cccc2[nH]1 218253308 DCKZTEUJZOXTRU-AWEZNQCLSA-N 440.525 2.565 0 1 IFAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc3c(c2)CCC3)no1 226110017 BOZGVLGFGSEXBU-AHIWAGSCSA-N 436.472 2.894 0 1 IFAF CCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](O)[C@@]3(O)CC(CO)=C[C@@H](C4=O)[C@@H]1C2(C)C 238760849 DBVHACFVVIVDNA-QDUIWWDQSA-N 432.557 2.700 0 1 IFAF CCNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3F)C2)cc1 1772601326 QBEZZMANNOXYAZ-MAUKXSAKSA-N 446.523 2.663 0 1 IFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCN[C@@H](C)C3)c2)cc1 1772649306 DSMKXBKHYODZJE-HNNXBMFYSA-N 440.573 2.698 0 1 IFAF C[C@@]1(C(=O)Nc2ccc3c(c2)OCCO3)CSCC(=O)N1CCOc1ccccc1 95603066 WJWPQSOZKJUPHW-QFIPXVFZSA-N 428.510 2.809 0 3 IFAF COc1ccc(OC)c(S(=O)(=O)N2C[C@@H]3ON=C(c4c(F)cccc4Cl)[C@H]3C2)c1 263590400 YMWRHLSBXISQAW-LRDDRELGSA-N 440.880 2.920 0 3 IFAF COc1cc2nc(N3CCN(C(=O)CCC(=O)c4ccccc4)CC3)nc(N)c2cc1OC 601650 FTDBTBLFOYBMNU-UHFFFAOYSA-N 449.511 2.541 0 1 IFAF C[C@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC(C)(C)O2 2488149 QDGNEVOTYMZFHC-XLIONFOSSA-N 430.593 2.571 0 1 IFAF Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n([C@H]2CCCNC2)n1 13527742 ODQOVPZYTCNITC-SFHVURJKSA-N 439.541 2.683 0 1 IFAF COc1ccc(C(=O)N[C@@H]2CCC[C@@H]2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc1 28822855 JKUJBLQHBLGTSY-FCHUYYIVSA-N 431.492 2.927 0 1 IFAF CCOc1ccc(-c2ccc(OC[C@H](CN3C(=O)NC(C)(C)C3=O)N(O)C=O)cc2)cc1 29328302 GTNUMHYGLZBCGR-SFHVURJKSA-N 441.484 2.678 0 1 IFAF COC(=O)[C@@H](Cc1cn(SC(C)(C)C)c2ccccc12)NC(=O)[C@H](N)CCCCN 29401283 AGEVNELQBRAQOC-QZTJIDSGSA-N 434.606 2.593 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C 95690026 OTCOGNWSMBTRMR-XCGNWRKASA-N 445.560 2.778 0 1 IFAF COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95714530 IHCNHOZBELGNPI-DRSNIGMVSA-N 448.585 2.692 0 1 IFAF CC(C)NC(=O)Nc1cccc2c1O[C@@H](CN(C)CC1CC1)[C@H](C)CN([C@H](C)CO)C2=O 95847445 YPEUNMUBQKYHPM-LZJOCLMNSA-N 446.592 2.778 0 1 IFAF CNC[C@H]1Oc2c(NC(=O)NC3CCCCC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95856788 HFFGMDRCIAVIES-TWOQFEAHSA-N 432.565 2.580 0 1 IFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1Cc1cccc(F)c1 95880319 DKHNPUUYEPMQAF-CJTFWIGWSA-N 448.494 2.991 0 1 IFAF CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C(C)(C)[S@@](C)(=N)=O)n1 100630888 LRIFUSYFLXZCKX-YSVRNHBLSA-N 443.577 2.994 0 1 IFAF CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cc4cc[nH]cc-4n3)C2=O)cc1 100754705 HBKANLPSGZTFEG-IBGZPJMESA-N 426.542 2.891 0 1 IFAF O=C(CN1CCOCC1)N1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)cn2)CC1 167091785 OZWGZOMPEMDYSC-UHFFFAOYSA-N 447.539 2.577 0 1 IFAF CN1C(N)=N[C@](C)(c2sc(-c3cc(F)cc(-c4nnco4)c3)cc2F)CS1(=O)=O 219680689 GSXNFTYLLVDBEE-KRWDZBQOSA-N 439.469 2.548 0 1 IFAF C[C@H](C(=O)N[C@@H]1C[C@@H]1C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 221025133 GXKYUGCEZDXWKO-AIUZKBQUSA-N 427.524 2.968 0 1 IFAF C[C@]12C(=O)N(CCN[C@H](c3ccccc3)[C@@H](O)c3ccccc3)C(=O)[C@]1(C)[C@H]1CC[C@H]2O1 299849252 BHFYNWQNOJOWCD-PGFVUPFDSA-N 434.536 2.994 0 1 IFAF N[C@H](N=O)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 586942226 IWUXBMMBIULIKT-CYBMUJFWSA-N 430.309 2.589 0 1 IFAF Cc1c(Br)cnc2[nH]c(CCNS(=O)(=O)c3ccc(Cl)nc3)nc12 586942472 MFVLASGICWASON-UHFFFAOYSA-N 430.715 2.598 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2cc(C)on2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587791524 FMSYVLHPXJTVBS-YYSFKGJASA-N 425.254 2.795 0 1 IFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(c1cccnc1)[C@@H]1CCNC1 963135180 DGYOGJQXQSGBQM-ZJTDPSCFSA-N 430.530 2.638 0 1 IFAF Cn1nnc(Br)c1[C@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963173116 FEJHUXDOONNXGC-ZJUUUORDSA-N 439.619 2.938 0 1 IFAF C/C=C\C=C\C(=O)N1C[C@]2(CC(c3cccc(NC(=O)/C(C)=C\C)c3)=NO2)C[C@H]1C(N)=O 13478824 HDEZDYWBJBSWFK-RIRIKXOFSA-N 436.512 2.673 0 3 IFAF C[C@]1(C(=O)NS(=O)(=O)c2cccs2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1 61926695 CDFCSMSWRFEZOG-GOSISDBHSA-N 438.958 2.929 0 3 IFAF O=C(NCc1ccco1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCCC3)cc12 2464759 HBSANFYNZZLWQK-UHFFFAOYSA-N 429.498 2.616 0 1 IFAF O=C(c1ccccc1)N(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F 5834363 RYICIJADPQFEPF-UHFFFAOYSA-N 441.372 2.656 0 1 IFAF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)CN4CCC(CO)CC4)cccc2-3)cc1 13492136 XLXZTAYYSLKIHA-UHFFFAOYSA-N 446.507 2.940 0 1 IFAF COc1ccc(CCNCCC[C@@H]2Oc3cc4c(cc3NC2=O)OCCO4)cc1OC 13780768 XPKJKANTLOWQST-SFHVURJKSA-N 428.485 2.787 0 1 IFAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@H]2C1)c1cnccn1 25199255 BYQDCPBPSIZZSB-RDTXWAMCSA-N 433.493 2.560 0 1 IFAF biogenic CS(=O)(=O)Cc1cccc(Nc2ncc(Cl)c(Nc3cccnc3C(N)=O)n2)c1 45202888 GPGMJYTWBYGNFW-UHFFFAOYSA-N 432.893 2.656 0 1 IFAF Cn1ccc(-c2nc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)ncc2Cl)n1 71334443 MJKVCXQYWZTOGF-UHFFFAOYSA-N 437.895 2.691 0 1 IFAF CNC(=O)c1ccccc1Nc1ncnc(Nc2ccc(N3CCOCC3)cc2OC)n1 96273912 MMFUMGAALISETK-UHFFFAOYSA-N 435.488 2.564 0 1 IFAF in-vitro CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C[C@H]2C[C@@H]3CC[C@@H]2C3)ccc1Cl 102387031 JOLLQMKTBNRFLD-MGPQQGTHSA-N 428.938 2.898 0 1 IFAF Cc1nn(Cc2ccc(Cl)cc2)c(SCc2nc3c(O)nc(N)nc3[nH]2)c1C=O 586968107 MZHSPRUIVGPWDV-UHFFFAOYSA-N 429.893 2.952 0 1 IFAF COc1cc2c3c(c1)O[C@](C(=O)c1ccc4ncnn4c1)(c1cccc(C)n1)[C@@H](C2)C3=O 587435927 KLRJGGQSLIHVHO-XDHUDOTRSA-N 426.432 2.967 0 1 IFAF CC(=O)O[C@@H]1CC(C)(C)[C@]2(O)CCc3c(cc4c(c3C)CC(=O)O4)[C@]2(C)[C@H]1OC(C)=O 2356380937 WCCSJIZIWQOIQU-NZRJUOQRSA-N 430.497 2.685 0 1 IFAF CC/C=C/C(=O)N1C[C@]2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O 8774790 VWPKVRXVQKEOGN-QYKJPPFDSA-N 446.507 2.855 0 3 IFAF COc1ccccc1N1CCN(CCn2c(O)nc3cc(-c4ccccc4)[nH]c3c2=O)CC1 13641871 IRACCOKHRSONQL-UHFFFAOYSA-N 445.523 2.928 0 1 IFAF O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3ccccc3)c2s1 34946057 FMRMQJKRHKYSLD-IBGZPJMESA-N 447.626 2.874 0 1 IFAF CC(=O)N1CCN(C[C@H](C)NC(=O)c2cc3c(-c4ccc(C)cc4)nn(C)c3s2)CC1 45357440 HXEWFZXRPYVCFM-INIZCTEOSA-N 439.585 2.893 0 1 IFAF COc1cc(-c2nc3c(NCc4ccccc4)ncnc3n2CCNC(C)=O)ccc1O 82178251 QTARXWWSGJAFOW-UHFFFAOYSA-N 432.484 2.956 0 1 IFAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]1C 95689832 FNRFWBTYLPGHMZ-MRUHUIDDSA-N 445.560 2.778 0 1 IFAF Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 95709744 VYOSUMRPPPYIFL-KGVIQGDOSA-N 432.586 2.992 0 1 IFAF Cc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3C(=O)CC2CC2)c1 95894005 JRIFHIUQRVCHCC-GIWBLDEGSA-N 426.538 2.659 0 1 IFAF C[C@@]1(c2cccc(NC(=O)c3cnc(-n4ccc(C(F)(F)F)n4)cn3)c2)COCC(N)=N1 113658800 ZLPSIWKLMGIZEM-IBGZPJMESA-N 445.405 2.536 0 1 IFAF CN(Cc1ccccc1)c1ccc2c(c1)n1ncc(I)c1[nH][n+]2=O 377845190 GWUOJOAMOKACRH-UHFFFAOYSA-N 432.245 2.971 0 1 IFAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(O)nc(N)nc4[nH]3)cc2)c1C(F)(F)F 587115317 SRWIQYZLSOMYGW-UHFFFAOYSA-N 433.350 2.689 0 1 IFAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)NCCC(=O)O)cc1)CC2=O 587486922 MDVUKZNVTFYANK-QFIPXVFZSA-N 447.509 2.978 0 1 IFAF COc1cc2nc(N3CCOCC3)nc(NS(=O)(=O)c3ccc(C)cc3)c2cc1OC 1772650809 GDVJGAPCJFIHRK-UHFFFAOYSA-N 444.513 2.593 0 1 IFAF CC(C)=CCc1c(O)ccc2c3c([nH]c12)C(C)(C)[C@@H]1C[C@@]24CCCN2C(=O)[C@@]1(NC4=O)[C@@H]3O 2356789410 DGQAGNQOGRVQNZ-CXFWOPJXSA-N 449.551 2.957 0 1 IFAF CCc1nnc(NC(=O)C2CCC(CNc3c(N4CCCCC4)c(=O)c3=O)CC2)s1 9407333 AWRYRRRNVFYZSN-UHFFFAOYSA-N 431.562 2.544 0 3 IFAF c1ccc(N2CCN(c3ncc4c(n3)CCN(Cc3ccc5c(c3)OCCO5)C4)CC2)nc1 15779673 QGGBZPWWCGQASZ-UHFFFAOYSA-N 444.539 2.528 0 1 IFAF CCOC(=O)N1CC[C@@H]2c3c(nc(-c4cc(OC)c(OC)c(OC)c4)[nH]c3=O)S[C@H]2C1 28524613 DURZBFLPZLXKKW-WFASDCNBSA-N 447.513 2.883 0 1 IFAF O=C1c2c(c(N3CCCS3(=O)=O)c3cccnc3c2O)CN1Cc1ccc(F)cc1 28979481 MMBBJCRSMKEDSV-UHFFFAOYSA-N 427.457 2.775 0 1 IFAF CN(C(=O)OC(C)(C)C)[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 29399896 PMOSFSDURALSCQ-VQTJNVASSA-N 425.529 2.677 0 1 IFAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)c4cccn4C)[C@@H]2C(=O)N3)cc1 33935475 KCOGJTPSZPATSL-RBBKRZOGSA-N 444.491 2.666 0 1 IFAF biogenic COC(=O)/C(=C/c1ccc2c(c1)OCO2)[C@H](Cc1cc(OC)c2c(c1)OCO2)C(=O)OC 38657136 QOUBFZQTKRLGGJ-KBHCHJSJSA-N 442.420 2.741 0 1 IFAF CCOc1ccccc1C1=NO[C@H](c2ccoc2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104233717 ROBPMFVZVUUPOQ-JTHBVZDNSA-N 440.544 2.524 0 1 IFAF O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2F)[C@@H]1C(=O)c1ccc(F)cc1 110685423 YFBDLSJMHPNIJR-RTWAWAEBSA-N 442.462 2.639 0 1 IFAF NC1=N[C@@](c2cccc(NC(=O)c3ncc(Br)cc3O)c2)(C(F)F)COC1 113657689 MRRRJQINMAQVMT-KRWDZBQOSA-N 441.232 2.650 0 1 IFAF CN(C)C[C@@H](Cc1ccccc1)c1cccc(OCCNS(=O)(=O)c2cn(C)cn2)c1 114735636 JVJZPQXPPCKFEZ-OAQYLSRUSA-N 442.585 2.665 0 1 IFAF C[C@@H]1CCN(C(=O)[C@H]2CCN(Cc3ccccc3)C2=O)C[C@@H]1N(C)c1ncnc2[nH]ccc12 145266001 CKODHKNZMAPUTK-QMMLZNLJSA-N 446.555 2.680 0 1 IFAF CCC[C@H](C(=O)NCc1ccccc1)n1c(O)c(CCCN)n(Cc2ccccc2)c1=O 169715831 DSTILRHGQNBSAS-OAQYLSRUSA-N 436.556 2.953 0 1 IFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N2CCN(c3ccc(F)cc3)CC2)nc1 199947727 LOFGUZVSIQYSFS-UHFFFAOYSA-N 444.536 2.698 0 1 IFAF CC(=O)OCCC[C@H](C)C1=C(C)C[C@H]2OC(=O)[C@@H](CSCCO)[C@H]2[C@@H]1OC(C)=O 473249069 SPIQCTRKUYPNCI-LOCVUJKISA-N 428.547 2.501 0 1 IFAF CN1CCN(c2ccc3nc(CN(C)S(=O)(=O)c4ccc(Cl)cc4)[nH]c3c2)CC1 586928947 OUHCFDVNEAYQIO-UHFFFAOYSA-N 433.965 2.789 0 1 IFAF NC(=O)c1cccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c12 586951716 WGYMTDXDMLNRCN-UHFFFAOYSA-N 435.303 2.532 0 1 IFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@]13N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c13)N2C 963173511 LOGSNWMNOAAJAH-MBRUTUTJSA-N 446.853 2.809 0 1 IFAF COc1cc(-c2nnc(SCC(=O)Oc3ccc(C)cc3)n2N)cc(OC)c1OC 1857563196 XFSMBPHXVRWEGI-UHFFFAOYSA-N 430.486 2.691 0 1 IFAF COc1ccc(N(CC(=O)N[C@H]2CCCC[C@@H]2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1 9723011 UEEHFZUGKZZWLP-YWZLYKJASA-N 448.589 2.936 0 3 IFAF O=C1NCN(c2ccccc2)C12CCN([C@@H](c1nnnn1Cc1ccccc1)C1CC1)CC2 72139572 FBSPTKAJJVTTDD-JOCHJYFZSA-N 443.555 2.601 0 3 IFAF O=C(O)CCc1cc(CCNS(=O)(=O)N2CCCCC2)cc(Cc2cccnc2)c1 13765932 YFYJSJBIRHAOGC-UHFFFAOYSA-N 431.558 2.552 0 1 IFAF CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N\CCCN(CC)c2cccc(C)c2)CC1 17836796 FIIIEFCNMIRWPL-IGTPHTRBSA-N 442.560 2.621 0 1 IFAF COc1cc2c(cc1OC)C1=NO[C@@H](CN3CCN(CCc4ccccc4)CC3)[C@@H]1CO2 22930612 AVVCHEPXGGYIRM-RDPSFJRHSA-N 437.540 2.676 0 1 IFAF COc1cc2[nH]c([S@@](=O)Cc3nccc(OC)c3OC)nc2cc1NC(=O)C1CC1 72170742 COHXFLTYXYEPGE-SSEXGKCCSA-N 430.486 2.640 0 1 IFAF NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccccc3)n2)C1 82133358 HWFRATUYHXITLV-LJQANCHMSA-N 447.514 2.957 0 1 IFAF O=C(C1CCOCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 95795159 POYXIPLFSJWUBD-CADPCMDGSA-N 446.547 2.781 0 1 IFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1CCC 95879381 DVSYWUWQPHIWLI-RPHTVSPISA-N 427.520 2.554 0 1 IFAF Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2cccc(C(F)(F)F)c2)C3=O)cn1 103247239 PVQOWOXVZFGCMX-UHFFFAOYSA-N 432.402 2.896 0 1 IFAF CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@H](C)c2ccc(S(=O)(=O)N(C)C)cc2)n1 142131909 QGCUGCUFLNMTOV-RHSMWYFYSA-N 433.534 2.881 0 1 IFAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc4cccc(Cn5ccc(=N)cc5)c4c3)C[C@H]12 377867600 GBBSSHSHWPVDPF-KHIBUBOWSA-N 429.476 2.576 0 1 IFAF O=C1COc2cc3[nH]c(CCNS(=O)(=O)c4c(Cl)cccc4Cl)nc3cc2N1 586942841 PWUYBDOUBRZNGP-UHFFFAOYSA-N 441.296 2.722 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586946515 RCZYXOAXHGBDMY-HNNXBMFYSA-N 440.525 2.880 0 1 IFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCC[C@@H]2N1CCS(=O)(=O)CC1 587615426 XKNRPWSWZFHOMQ-SXWKCWPCSA-N 443.521 2.766 0 1 IFAF CN1C(=O)C[C@@H]2CN[C@](C)(C3=C4CO[C@@H](c5ccccc5)OC[C@H]4ON3)c3cccc1c32 963031869 RQEJJNVIFHFMPZ-YXHPPRPLSA-N 433.508 2.858 0 1 IFAF Cc1cc2c(cc1O)[C@@H](c1ccccc1OCCCCN1CCOCC1)N[C@H](C(=O)O)C2 963487789 DJBJOJIVVPSTDQ-XUZZJYLKSA-N 440.540 2.880 0 1 IFAF Cc1ccccc1S(=O)(=O)N1CCN(c2ccc(CNCc3ccccc3)nn2)CC1 1772597375 GVMUJFXKKPIMRM-UHFFFAOYSA-N 437.569 2.586 0 1 IFAF CNC(=O)c1c[n+](Cc2ccccc2)ccc1C[C@H]1Cc2cc(OC)c(OC)cc2C1=O 1772656051 RDLXQEIZUPJJSP-FQEVSTJZSA-O 431.512 2.997 0 1 IFAF COc1ccc2c(c1OC)C(=O)NC2=Cc1c(CCN(C)C)cc2c(c1OC)OCO2 2356605397 FNVOXTXQQPJYRS-UHFFFAOYSA-N 426.469 2.787 0 1 IFAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(C(C)=O)cc1 2356862383 UZZTZPAIENFXJM-BAMDZGJYSA-N 428.577 2.832 0 1 IFAF O=C(NCc1ccccc1)[C@H]1C(=O)Nc2ccccc2C(=O)N1c1ccc2c(c1)OCCO2 199248080 BQXDPJUIZRIQJQ-QFIPXVFZSA-N 443.459 2.742 0 3 IFAF CCc1nn2c(=O)c(S(=O)(=O)Nc3ccc(Br)cc3F)c(C)nc2s1 8594358 ZKHOOSPLOLUKIN-UHFFFAOYSA-N 447.311 2.724 0 1 IFAF COc1cc(CN2CCC3(CC[C@@H](CNC(=O)c4cc(C)nn4C)O3)CC2)ccc1F 11995362 GHUQMODOUNASHU-SFHVURJKSA-N 430.524 2.820 0 1 IFAF COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1 13681312 YFQHJDFCAGQPRS-NNMXDRDESA-N 434.492 2.776 0 1 IFAF CN[C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccc(C)o3)cc2)C1 40919005 RXJTYVLXDZYFPB-QUCCMNQESA-N 431.558 2.619 0 1 IFAF COc1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)NC2 58590504 JPIZMTCZKMZLDC-QFIPXVFZSA-N 435.528 2.679 0 1 IFAF COc1cc2nc(NC[C@H]3CCCO3)nc(NCCCN3CCCC3=O)c2cc1OC 82132091 FTEMDDNTQOSATL-OAHLLOKOSA-N 429.521 2.662 0 1 IFAF O=C(NCc1ccc(F)cc1)c1nc(Br)c2cccnc2c1N1CCNCC1 95574447 CTVGNWLHFKQVEK-UHFFFAOYSA-N 444.308 2.871 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1CCOCC1)O2 95701022 HVOZUFLAMMHOAO-IKTLCQPUSA-N 431.577 2.693 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NC3CCC3)[C@H]2N1Cc1ccccc1 95880317 DGCDELFXKKSQLE-PNZMDTQKSA-N 433.552 2.714 0 1 IFAF Cc1c2c(nn1CC(=O)NCc1ccc(Cl)cc1)-c1ccccc1S(=O)(=O)N2C 103196725 GSCAQZZUPMWXRW-UHFFFAOYSA-N 430.917 2.967 0 1 IFAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(-n3cnnn3)cc2[nH]1 586984420 MHIKODDBSXJKMM-KRWDZBQOSA-N 426.278 2.721 0 1 IFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cnc(C(F)(F)F)[nH]c-2n1 587121220 YGKPOQDGKAJNPX-UHFFFAOYSA-N 431.300 2.747 0 1 IFAF Cc1ccc(-c2noc([C@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)O)n3)n2)cc1F 1772603898 CQNIUVQCNAZHDZ-ZOWXZIJZSA-N 428.424 2.853 0 1 IFAF CN1CCN(CC(=O)NCCN=c2cc(/C=C/c3ccccc3)[nH]c3ccccc23)CC1 1857556560 LTRSGKOTGFISFE-VAWYXSNFSA-N 429.568 2.603 0 1 IFAF O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(F)cc1F 198622696 KEHGZYVZYHYVKQ-LEWJYISDSA-N 441.478 2.877 0 3 IFAF O=C1Nc2cccnc2N(C(=O)CN2CCN(C(=O)c3ccccc3)CC2)c2ccccc21 13822493 CBJZAKJGURGLPY-UHFFFAOYSA-N 441.491 2.770 0 1 IFAF Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCCCC2)CC1 71295841 CAFLLFZUWQCIHM-UHFFFAOYSA-N 427.567 2.816 0 1 IFAF OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O 71295899 XPBIIANBNARGIV-PFKOEMKTSA-N 443.927 2.735 0 1 IFAF COc1cc(N2CCN(C(=O)Cn3nc(C(=O)O)c(Cl)c3C)CC2)ccc1Cl 95584484 CCAQOZWYQVEECM-UHFFFAOYSA-N 427.288 2.554 0 1 IFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2 95662241 MHYAYZSJPJODMA-HNAYVOBHSA-N 433.553 2.735 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95862329 YMNPOIDUJWEILH-XFQAVAEZSA-N 432.565 2.580 0 1 IFAF CNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95889475 UJWSMQVYJQZYBH-HFTRVMKXSA-N 443.525 2.517 0 1 IFAF NC(=O)CN1CCC(F)(COc2cccc3ccc(-c4nnc5ccccn45)nc23)CC1 96175059 PQACSMVQKDXJMY-UHFFFAOYSA-N 434.475 2.613 0 1 IFAF CNC[C@@H]1CCCN1C(=O)c1cc(Nc2ncc3cnn([C@H]4C[C@@H]5C[C@@H]5C4)c3n2)cn1C 101500478 AKBNORYPCWJWFZ-QXGSTGNESA-N 434.548 2.703 0 1 IFAF 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428.606 2.876 0 1 IFAF O=C(C[C@H]1C=C[C@@H](NC(=O)CC2CC2)[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95675271 RLBPWNWBWPNMOA-SMIHKQSGSA-N 434.536 2.961 0 1 IFAF CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC1[C@H]2CC3C[C@H]1CC(S(N)(=O)=O)(C3)C2 101102667 SKQLNVOBAKAAKC-AHKWOGGMSA-N 444.956 2.989 0 1 IFAF O=C(c1c(F)cccc1-n1nccn1)N1CC[C@H]2CN(c3nccc(C(F)(F)F)n3)[C@H]2C1 116825251 WZFWVFYIORTRAG-WFASDCNBSA-N 447.396 2.566 0 1 IFAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2ccc(C(=O)OC)c(OC)c2[nH]1 586965782 YFXBBYBKXWTWKU-UHFFFAOYSA-N 441.517 2.815 0 1 IFAF Cc1c(Br)cnc2[nH]c(-c3nc(O)nc(O)c3I)nc12 587181872 GNGZMTXHXMVPFV-UHFFFAOYSA-N 448.018 2.502 0 1 IFAF CCN(CC)c1ccc(-c2nn(C(=O)c3cccc(NN)n3)c(=O)c3ccccc23)c(O)c1 587664191 CGZQJTINEHMWRW-UHFFFAOYSA-N 444.495 2.984 0 1 IFAF Nc1ncnn2c(-c3cccc(N4CCNCC4)c3)cc(-c3ccnn3C3CCOCC3)c12 1772578269 HBUYJTDBTJQRPS-UHFFFAOYSA-N 444.543 2.603 0 1 IFAF O=C(NCc1ccccc1)c1nn(CCO)c2c1CN(Cc1c[nH]c3ccccc13)CC2 1857610998 HLRVGHSWSPPTDS-UHFFFAOYSA-N 429.524 2.845 0 1 IFAF 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CC(C)c1cccc(OCCN2[C@H]3CC[C@H]2CC(NS(=O)(=O)c2cnn(C)c2)C3)c1 653695846 XEDXTUWUEDMFNK-PMACEKPBSA-N 432.590 2.896 0 1 IFAF CCc1n[nH]c(C(=O)N2CCC[C@@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1C 11935772 KZSQRBNZSZNIGB-IBGZPJMESA-N 438.576 2.657 0 3 IFAF O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccccc1F 2927797 KOQJVHLWVTVXBE-UHFFFAOYSA-N 432.454 2.976 0 1 IFAF CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21 3831564 VXFJYXUZANRPDJ-GHRYLNIYSA-N 430.545 2.773 0 1 IFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(Br)ccc3nc2-1 13832878 JXXYQDITBGSAMV-FQEVSTJZSA-N 427.254 2.842 0 1 IFAF CN(C(=O)C1CCCCC1)c1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCC(N)=O 40937896 GJFNMUWEVMCZTD-UHFFFAOYSA-N 438.488 2.695 0 1 IFAF COc1cc(C(=O)c2c(/C=C/C(N)=O)oc3c(O)c(OC)ccc23)cc(OC)c1OC 72142468 ZCXIFSYDVLGANP-BQYQJAHWSA-N 427.409 2.902 0 1 IFAF COc1cc(CN2CC3(CN(C)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)cc(OC)c1 95864817 DTBONYBPOBAORG-QFIPXVFZSA-N 437.540 2.926 0 1 IFAF 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O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95907524 ZIIDAXHAJQDRGN-IPMKNSEASA-N 432.908 2.585 0 1 IFAF O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCN1C(=O)OCc1cnc2ccccc2c1 299840290 UWCWXNIRZFYZKN-HOCLYGCPSA-N 447.289 2.559 0 1 IFAF COC(=O)C1CCN(C(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)CC1 587579878 ALXYSPHFQASGDP-GBXCKJPGSA-N 439.464 2.914 0 1 IFAF CCC[C@]1(CC(=O)N[C@@H]2CCOC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587747539 LXMSIWJLVADTFI-CYXMAGCYSA-N 427.314 2.940 0 1 IFAF Cc1cc(Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)nc(N3CCOCC3)n2)n[nH]1 1772633990 GEWGOGLSSRSKQJ-UHFFFAOYSA-N 435.492 2.575 0 1 IFAF CCN(CC)C(=O)C1=C(C)N(Cc2ccccc2)C(=O)[C@H](CC(=O)NCCCN(C)C)C1 61921517 RHXZXKYVPNCQIB-NRFANRHFSA-N 442.604 2.636 0 3 IFAF CNC(=S)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 2487236 CARNFSUQIVGPKK-LJQANCHMSA-N 449.617 2.729 0 1 IFAF COc1cc([C@H]2Oc3c(c(OC)cc4ccc(=O)oc34)O[C@@H]2COC(C)=O)ccc1O 13400426 OPHOIUCADFRJAM-IEBWSBKVSA-N 428.393 2.960 0 1 IFAF biogenic,in-vitro CCOc1ccc(CNc2c3n(c(=O)n(CCOC)c2=O)[C@@H](c2ccccc2)CN3)cc1 82209633 OOLKKAOLIWCMAH-HXUWFJFHSA-N 436.512 2.682 0 1 IFAF CC[C@H](O)[C@@H]1[C@H]2CC[C@H]3CC=C4O/C(=C5\OC(=O)C(CO)=C5OC)[C@@H](C)[C@@H]4[C@H](CC2)N31 85532535 ARCIERUQFYHBPC-FPSJDYQMSA-N 431.529 2.600 0 1 IFAF biogenic,in-vitro CNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F 95575295 AVURIMQQYOEIAY-UHFFFAOYSA-N 441.410 2.770 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)C2CCC2)C[C@H]1C 95691926 CAPXFCIRSRTCCK-ZMPRRUGASA-N 445.560 2.778 0 1 IFAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@H]1CO2 95891855 VSNLALAZNUYBBU-DSKINZAPSA-N 443.544 2.578 0 1 IFAF COc1cnc2c(C(=O)NCC(F)F)cn(Cc3ncnc(OC(F)F)c3C)c2c1 169353757 GHFQIHVUEACSQS-UHFFFAOYSA-N 427.358 2.788 0 1 IFAF CCCCN(C)C(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)cnn1C 169701844 MTAZBKGLJPYWTJ-UHFFFAOYSA-N 449.519 2.746 0 1 IFAF CS(=O)(=O)c1cccc(-c2cc(N3C[C@H](N)[C@H](c4cc(F)c(F)cc4F)C3)ncn2)c1 253975485 OAWGQHXWGXOUKV-KXBFYZLASA-N 448.470 2.896 0 1 IFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1 299875069 CLARNBVWUVUPSR-DWLFOUALSA-N 437.496 2.581 0 1 IFAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2ON=C(Br)[C@@H]2C1 473156051 SHWQLRPDJNVQSQ-ILXRZTDVSA-N 438.322 2.688 0 1 IFAF COc1cc2c3c(c1)O[C@@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1ccnn1C)[C@@H](C2)C3=O 587431122 IGVLFYBKWWQJHF-FNXXIHLHSA-N 427.501 2.928 0 1 IFAF CC(C)(O)CNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)cn1 1772618439 DYILYHVZADZHDJ-UHFFFAOYSA-N 444.538 2.757 0 1 IFAF CCN1C[C@@H]2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H]2[C@H](N2CCCC2)C1 1857645762 JXYHNJRQELUEGF-SVFBPWRDSA-N 426.388 2.932 0 1 IFAF C[C@H](C(=O)NC1CCCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@H]2[C@H]1O 2356315633 DMIMAKNMSOGHJQ-ZISZTCLUSA-N 428.639 2.813 0 1 IFAF CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3CCc4cocc4[C@]3(CO)CC[C@@H]2[C@@](C)(CO)[C@H]1OC(C)=O 2356802570 SKESQOFUIMCLNZ-YQWKZKMJSA-N 434.529 2.754 0 1 IFAF COc1ccc(CNC(=O)C[C@@H]2[C@H](O)CC[C@@H]3[C@]4(C)CO[C@H](CN)O[C@H]4CC[C@@]23C)cc1 2356822825 GFZWVZYDFKBVFA-DEUQAICHSA-N 446.588 2.595 0 1 IFAF COc1ccc(-c2cc(=O)oc3cc(OCC(=O)NCCCN4[CH]NC=C4)ccc23)cc1 2356833406 JCDSXTXKNHUYMN-UHFFFAOYSA-N 434.472 2.849 0 1 IFAF CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)N[C@@H](C)c3ccccc3)C(C)C)ccc21 15890116 WSBKTZHSUAZLNL-AOMKIAJQSA-N 443.569 2.776 0 3 IFAF COC(=O)[C@@]12C[C@@H](CC(=O)N3CCOCC3)C(=O)N(Cc3ccco3)C1=CCC(C)(C)C2 95567825 GMCRRJWUHGGMNG-MZNJEOGPSA-N 444.528 2.740 0 3 IFAF CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 2487273 AIJFIWYISQIIPG-QFBILLFUSA-N 434.581 2.647 0 1 IFAF CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)N[C@H]3CCC[C@@H](C)[C@H]3C)cc2C[C@@H]1C 15936327 NTCKEVVPLWFMCB-ASKKUZCQSA-N 435.590 2.593 0 1 IFAF COc1cc([C@@H]2c3cc4c(cc3C=C(C(=O)O)[C@H]2C(=O)O)OCO4)cc(OC)c1OC 28712873 FRLULUWRIUCCJA-RTBURBONSA-N 428.393 2.755 0 1 IFAF COc1cc2[nH]cc(C(=O)c3cc(OC)c(OC)c(OC)c3)c2cc1OS(C)(=O)=O 40403579 UIQORRJNRQLKGF-UHFFFAOYSA-N 435.454 2.772 0 1 IFAF O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CCN(Cc3ccsc3)CC2)c(F)c1 40424021 IZSNLEPJKREXNK-SFHVURJKSA-N 442.520 2.826 0 1 IFAF COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2cc(F)cc(F)c2)cc1OC 40918452 KYGMQKOVZLAUNI-PFWMLDTASA-N 448.422 2.984 0 1 IFAF O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(O)CC1 45259711 IUARSNIFGNVMMB-MLGOLLRUSA-N 449.420 2.768 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@@H](N)CC1 72317717 JEVIKKKBDOXJFA-LLVKDONJSA-N 447.515 2.974 0 1 IFAF O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CCCNC2)CNC3=O)ccn1)c1cc(F)cc(F)c1 73240283 DCOPJWXPAYWITJ-HSZRJFAPSA-N 437.450 2.972 0 1 IFAF Nc1ccccc1CNC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081168 ORXSZNYUMMFWPR-QGZVFWFLSA-N 448.479 2.821 0 1 IFAF COCCn1c(=O)c(NC(=O)c2ccccc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82209626 UESPNJMOGYEFRQ-SFHVURJKSA-N 426.517 2.673 0 1 IFAF COc1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1 95795225 REQXYHQUJXPQQP-SONWIMMPSA-N 443.503 2.569 0 1 IFAF 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2.596 0 1 IFAF CC=C(C)C(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]3[C@@H](O)C[C@H]4C(C)(C)[C@H]1C[C@@]234 2356780763 GKBCYQZLYMMXKN-NRHWDUQSSA-N 448.512 2.643 0 1 IFAF CCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCCN23)cc1OC 36386498 PDCMSNDUKGQBTI-ZQAYVECASA-N 446.569 2.881 0 3 IFAF CN(C)c1ncnc2c1ncn2[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 61905407 PCKCHCKKJZSMFE-FCHUYYIVSA-N 444.539 2.951 0 3 IFAF COc1c(N2C[C@H](N)[C@H](C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 26717251 VXCGPGODGKOOQK-YPMHNXCESA-N 429.370 2.508 0 1 IFAF O=c1ccn([C@H]2CC[C@@H](CO[P@@](=O)(Oc3ccccc3)Oc3cccnc3)O2)c(=O)[nH]1 43075454 XDBQBACBOMSSGX-DDZAJARCSA-N 445.368 2.892 0 1 IFAF C[C@H]1CN(c2nc(N3CCOCC3)c3ccc(-c4cccc(CO)c4)nc3n2)C[C@@H](C)O1 49793039 WWPXQLNPQDUMTA-CALCHBBNSA-N 435.528 2.634 0 1 IFAF COc1cc(/C=c2\[nH]c3n(c2=O)[C@@H](c2ccc(F)cc2)CCCN=3)ccc1-n1cnc(C)c1 64361649 DXWQSSGEGUJTAI-GUBQRQEFSA-N 445.498 2.650 0 1 IFAF Cc1cccc(N2CCN(C[C@H](O)CNC(=O)c3nc(C)n(CC(C)C)c3C)CC2)c1C 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432.488 2.614 0 1 IFAF CCCCN(C)C(=O)[C@@H](NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 199189337 WXJNUFXPLHROPO-NRFANRHFSA-N 429.542 2.849 0 1 IFAF C[C@]12C(=O)N(CCN[C@H](c3ccccc3)[C@H](O)c3ccccc3)C(=O)[C@]1(C)[C@H]1CC[C@H]2O1 299849254 BHFYNWQNOJOWCD-RUNZLFIYSA-N 434.536 2.994 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3c(F)c(F)c(F)c(F)c3[nH]2)[C@@H](C)O)cc1 586937253 LLUDJEYVQPNYKP-UOWDBTKRSA-N 433.383 2.528 0 1 IFAF CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587524421 OFZKHHVSIVTRJD-QZTZHPFYSA-N 428.481 2.991 0 1 IFAF C[C@@]1(c2cccc(S(=O)(=O)NCC(=O)O)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587532816 OPSNVAWQCDMBAU-QFIPXVFZSA-N 429.494 2.809 0 1 IFAF COC(=O)[C@@]1(CC(=O)c2cn(C)nc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587757572 OTRGLAUFIZLSIB-DGIBIBHMSA-N 438.297 2.806 0 1 IFAF COC(=O)C(=O)C[C@]1(c2cnn(C)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587761616 BGNBSDWHTIWDLQ-DGIBIBHMSA-N 438.297 2.540 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](CO)(c2ccc(S(C)(=O)=O)cc2)N1 587848699 ILZFMTAROXPNRK-ZMZPIMSZSA-N 428.323 2.762 0 1 IFAF CC1=C([C@]2(C)NCCc3nc4ccccn4c32)[C@H](c2ccc(C(=O)O)cc2)N2NC=NC2=N1 962995047 LVYNUGCHQPBAFY-RDPSFJRHSA-N 441.495 2.627 0 1 IFAF COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1N(C2)C[C@H]3OC(=O)c1ccco1 1911572371 ACGKVNROJFXVAW-IYACCRBMSA-N 425.437 2.653 0 1 IFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2ccccc2OC(F)(F)F)C1 61926871 QZNXWHWMNURWCD-KRWDZBQOSA-N 436.452 2.684 0 3 IFAF CC(=O)O[C@@H]1CC[C@@]23C(=O)O[C@]45CC[C@@H](C6=CC(=O)OC6)[C@]4(C)CC[C@@H]2[C@@H]5CC[C@@]3(O)C1 299872648 RPIVIODUUUOQDD-WJFYRILISA-N 444.524 2.835 0 3 IFAF in-vitro CC1(C)C[C@@H](C(=O)NCc2ccc(C(=N)N)cc2)n2c1c(Cl)nc(NC1CCC1)c2=O 3933545 WNUGSIUWQLMFNK-HNNXBMFYSA-N 442.951 2.684 0 1 IFAF CC(=O)O[C@H]1CC[C@]2(C#N)[C@H]3CC[C@]4(C)[C@H]([C@H]5C=CC(=O)O5)CC[C@@]4(O)[C@@H]3CC[C@@]2(O)C1 12657908 SHENECVDVUHQOP-XUXGTRDHSA-N 443.540 2.792 0 1 IFAF biogenic CCCOC(=O)c1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3CCCN3C2=O)CC1 13861485 MMIYSPOBJUOORI-NRFANRHFSA-N 442.560 2.582 0 1 IFAF COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)c(OC)c(O)c1OC 14616645 NZPHQXJGYPDNMC-UHFFFAOYSA-N 434.397 2.923 0 1 IFAF biogenic CS(=O)(=O)Nc1cc([C@@H](O)CN[C@@H](Cc2ccccc2)c2nccs2)ccc1O 26830060 FEAIEGLSRLTACR-HKUYNNGSSA-N 433.555 2.827 0 1 IFAF CCCC[C@H]1OC(=O)C[C@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C 29332369 HAHGQVNMKLTSCY-WJMWBRGCSA-N 449.544 2.730 0 1 IFAF C[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)cc1 40403288 LDNCXHAZAPZTFT-AWEZNQCLSA-N 445.445 2.785 0 1 IFAF COc1nc(=O)n(C)c(CC(O)(COCc2ccccc2)COCc2ccccc2)c1C 72127902 BZKRSXANUSAFIJ-UHFFFAOYSA-N 438.524 2.805 0 1 IFAF CC(C)[C@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCOCCN(C)C 82082763 CLNWSLKRPLZLHU-SFHVURJKSA-N 434.562 2.763 0 1 IFAF Cn1c(Nc2ccc(Br)cc2F)c(C(=O)NOCCO)c2c1C(=O)CCC2 84604129 WYHWXTSOAYMJSV-UHFFFAOYSA-N 440.269 2.843 0 1 IFAF CC1(C)C2=C(CN1C(=O)N[C@@H]1C[C@@H]1c1ccccc1)C(Nc1nc(N)nc(Cl)n1)=NC2 96172408 NKUOESXIVNUQQF-IUODEOHRSA-N 438.923 2.588 0 1 IFAF CN(C)C(=O)Oc1ccc2c(CF)c(Cc3cccc(NS(N)(=O)=O)c3)c(=O)oc2c1 103251030 FXXREISGAMJGMI-UHFFFAOYSA-N 449.460 2.529 0 1 IFAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3cn4cccnc4n3)c2)c2cncnc21 169707701 WHDCCSLHXQZBCW-UHFFFAOYSA-N 440.467 2.862 0 1 IFAF C[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc(Cl)cc1 205019501 XBLZKWARYFXIKW-SOOGHKCXSA-N 438.879 2.705 0 1 IFAF CN([C@H]1CCCNC1)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 224791588 AYBRRIOKEYLGKW-KRWDZBQOSA-N 441.532 2.904 0 1 IFAF CCS(=O)(=O)N1CCC(C(=O)n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)CC1 587869671 MKWGDNCIWBJHLA-UHFFFAOYSA-N 446.451 2.674 0 1 IFAF CN(c1ccc(-c2csc(/C(=C\c3ccccc3O)C(N)=O)n2)cc1)S(C)(=O)=O 587923678 DGAKZFAAVVWLSH-WJDWOHSUSA-N 429.523 2.937 0 1 IFAF CC1(C)Cc2c(cnc3ccccc23)[C@@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963221039 VPSHNZUMJQRHHR-WOVHNISZSA-N 441.535 2.932 0 1 IFAF COc1cc(/C=C/C(=O)N[C@H](NC(=S)Nc2cccnc2)C2CC2)cc(OC)c1OC 1772575897 AOBYOKKNLPZIIJ-VHTFYLNKSA-N 442.541 2.960 0 1 IFAF 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RPIVIODUUUOQDD-FLQOQCAOSA-N 444.524 2.835 0 3 IFAF in-vitro CNC(=S)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758529 BPFGIHSHLQCJIV-HKUYNNGSSA-N 447.601 2.747 0 1 IFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1 4296191 UGVMIWVTDVVLCV-FHZYATBESA-N 437.496 2.533 0 1 IFAF COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@@H](OC)[C@H]1OC 11681296 FPGCYQVKNKEGRQ-HUOVOWNQSA-N 428.529 2.935 0 1 IFAF COc1c(N2CC[C@@](CO)(C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 26716802 LDTXJOLXUJBSFX-LJQANCHMSA-N 444.381 2.933 0 1 IFAF CCO/C(O)=C1\C(COCCN)=NC(C)=C(C(=O)OC)[C@H]1c1cccc(-n2ccnc2)c1 26744158 SMAQHJDHWDHPFY-VLMSHNLISA-N 440.500 2.639 0 1 IFAF O=c1n(C(CO)CO)c2ccccc2n1C1CCN(C[C@H]2[C@H]3CC[C@H](C3)C23CC3)CC1 43151874 IRPKXQKVWDRXTK-UEXGIBASSA-N 425.573 2.792 0 1 IFAF Cc1ccccc1N1CCN([C@H]2CCCN(C(=O)Cn3cnc4ccccc4c3=O)C2)CC1 55281535 QRTJCRMSDOAWNE-NRFANRHFSA-N 445.567 2.518 0 1 IFAF Cc1c(CN2CCOCC2)cccc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O 95565849 RVYLLAJXRMSDEG-UHFFFAOYSA-N 445.922 2.995 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccncc1)CC31CN(C(=O)C2CC2)C1 95665945 JRIPDHBNANZAGY-JOCHJYFZSA-N 446.551 2.621 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C 95667595 WSRPYHZBDDQXRH-WCJKSRRJSA-N 445.560 2.778 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO 95675393 BCMJULRZXHZHRC-ZMUPPCTCSA-N 441.528 2.993 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CC1 95701571 VYSZTMGQWVOUHX-GCKMJXCFSA-N 427.545 2.737 0 1 IFAF CCC(=O)N1CC2(CN(Cc3ccncc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95868479 NIAOHFJLWKKGHC-OAQYLSRUSA-N 434.540 2.621 0 1 IFAF Cc1cc(-c2ccnc(N3CCNCC3)c2)ccc1S(=O)(=O)Nc1c(C)nn(C)c1C 117317848 PSMKGWAJXXDMRQ-UHFFFAOYSA-N 440.573 2.618 0 1 IFAF NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-c1coc(-c2ccccc2)n1 143238154 KVZXGPSAXRYQRQ-IBGZPJMESA-N 440.459 2.799 0 1 IFAF Cn1ncc(C(=O)N2CCC(Nc3cc(=O)n(C)c4cc(F)c(F)cc34)CC2)c1Cl 169351695 JBMILDMRSVDINC-UHFFFAOYSA-N 435.862 2.920 0 1 IFAF COc1cc2c(cc1OC)CN(C(=O)CNCC(=O)Nc1ccc(F)c(Cl)c1)CC2 169702810 DWXDDSZCESAIEE-UHFFFAOYSA-N 435.883 2.609 0 1 IFAF CN1CCC[C@H]1COC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 299874080 AUUGGTHTSMUPHU-KBXCAEBGSA-N 444.513 2.960 0 1 IFAF CCN(CC)S(=O)(=O)c1ccc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c2c1 586948510 HNCJEOLKHRHGIK-UHFFFAOYSA-N 436.559 2.556 0 1 IFAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccc3cccnc3n2)C1 1772572984 JQSPVVBBSYFSCE-AWEZNQCLSA-N 447.499 2.651 0 1 IFAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@]21N[C@H](N)N(CCN(C)C)C1=O 1772610170 XFJCSIZOHWUBHG-HGHORJGHSA-N 440.632 2.592 0 1 IFAF C[C@@H]1CN(C(=O)Nc2nc3cc(F)ccc3s2)CCN1c1ncc([C@H](O)CO)cc1F 1772644588 MJOSRYLODIMADI-BDJLRTHQSA-N 449.483 2.738 0 1 IFAF Cn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(S(N)(=O)=O)cc21 1857581301 MPVKUTYTKUGRQH-UHFFFAOYSA-N 429.448 2.783 0 1 IFAF CCN1C(=O)c2ccccc2[S@](=O)c2ccc(C(=O)NCCCN3CCCC3=O)cc21 6577876 CZQLXSBTIJIQLJ-WJOKGBTCSA-N 439.537 2.576 0 3 IFAF Cc1noc(C)c1CCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 9211124 LLQZCUYTLZJMNQ-QGZVFWFLSA-N 437.548 2.733 0 1 IFAF COc1ccccc1CNC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15954775 CDBRAQGRBQMVMA-SGANQWHYSA-N 446.507 2.917 0 1 IFAF biogenic CCCCO[C@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cccnc2SC)C1 82198225 AOTVBKOCQYJHFV-PBWTXFEYSA-N 437.606 2.727 0 1 IFAF NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2cc[nH]c2)CC1 218670384 NRDMRJFTTDZUJO-KRWDZBQOSA-N 431.466 2.895 0 1 IFAF OCCCCCCCCCCCCCCCCNC(=S)N1C[C@@H](O)[C@H](O)[C@H]1CO 1772580090 XHAFKHZTZFHSJI-NJDAHSKKSA-N 432.671 2.713 0 1 IFAF O=S(=O)(c1ccc(-c2ccc3[nH]ccc(=Nc4ccnnc4)c3c2)cc1)N1CCOCC1 1772587319 LHOUKYFPPGDBDK-UHFFFAOYSA-N 447.520 2.878 0 1 IFAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@@H]2[C@@H]1O 2356311463 UIYBYOQFZGGRHH-QYANSIMYSA-N 444.616 2.936 0 1 IFAF C[C@@H]1CCCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 6578128 WBWFMJXQPFMJCY-BEFAXECRSA-N 433.574 2.667 0 3 IFAF CCCCn1nnnc1[C@H](c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72136813 IMVLPKWRDJQKHI-QFIPXVFZSA-N 445.571 2.991 0 3 IFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc2ccccc2OC)C1 4546002 SQMOSQDHNHGLCX-HBMCJLEFSA-N 434.577 2.547 0 1 IFAF COc1ccc(C(=O)OC[C@@H]2[C@H](O)CO[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 14585262 JPTCYNOREVRAKD-WHSLLNHNSA-N 448.468 2.635 0 1 IFAF biogenic COc1cc2nc(N3CCN(C(=O)/C=C/c4ccsc4)CC3)nc(N)c2cc1OC 27423094 LCTFXGSYAQBJQR-ONEGZZNKSA-N 425.514 2.653 0 1 IFAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)Cc1c[nH]c2ccccc12 58582180 WSDQSIQOSIODCX-IBGZPJMESA-N 438.436 2.592 0 1 IFAF CC(C)(CO)CNc1nccc(-c2c(-c3ccc(F)cc3)nc3c(CCN)nccn23)n1 63540193 UTMRCMCLMBDPNW-UHFFFAOYSA-N 435.507 2.924 0 1 IFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)CC(C)C 82213930 CSFQSBMEQZCVHV-DFSRYUSWSA-N 432.561 2.671 0 1 IFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccccc3F)cc2O[C@@H]1CN(C)C 95709238 YORPSFHRWLJIJM-WHSLLNHNSA-N 436.549 2.823 0 1 IFAF COc1ccc(C(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3C(=O)Cc2ccccn2)cc1 95894508 DGLFMVGGHBCJKX-CUYJMHBOSA-N 443.503 2.649 0 1 IFAF O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)cc1)N1CCC([C@H]2CCCN2)CC1 96284363 MRJXKLSRXVQNLQ-XMMPIXPASA-N 438.616 2.991 0 1 IFAF CC(C)N1CCN(c2ccc(-c3cc4ncn(C)c(=O)c4c(N[C@@H]4CCOC4)n3)cc2)CC1 115625161 WVZCYNXKFYEDJW-LJQANCHMSA-N 448.571 2.727 0 1 IFAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccncc3)cc2[nH]1 231425450 QVMNMMOJRHKIIC-QHCPKHFHSA-N 429.436 2.986 0 1 IFAF CC(C)C1=C2[C@@H]3CC[C@@H]4[C@H](O)O[C@@H]5[C@H](O)CO[C@@H]6O[C@H]([C@@H]4[C@@]65O)[C@]3(C)CC[C@@]2(C)CC1 257419942 FTZQOXPOWUWXJV-OHQHJNBJSA-N 434.573 2.746 0 1 IFAF endogenous,in-man Nc1c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cnc2c(F)cccc12 587175961 DDIAGJMVLSQAEF-UHFFFAOYSA-N 427.461 2.520 0 1 IFAF CN(CCO)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cn1 963176237 HQNYJMDGRNZOFV-DYVFJYSZSA-N 429.826 2.871 0 1 IFAF COc1cccc(C(=O)NC[C@@H](c2cnc(C(F)(F)F)nc2)N2CCOCC2)c1Cl 1772592349 BRZZLTSOFZVPIC-AWEZNQCLSA-N 444.841 2.961 0 1 IFAF CCCCc1ccc(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)c2c(C)noc2C)cc1 61897918 WWDWFHZVXMBGLX-NRFANRHFSA-N 433.530 2.744 0 3 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Br)cc2)CCN1C(=O)C1CCCCC1 61905233 BQFAJXYSDKYGFB-SFHVURJKSA-N 443.363 2.825 0 3 IFAF COC[C@@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cccnc2OC)CCO3)C1 11975579 INYSPCOWGJQKBF-LJQANCHMSA-N 425.529 2.983 0 1 IFAF CCCn1c(=O)c2[nH]c(/C=C/c3cc(OC)c(OC)cc3OC)nc2n(CCC)c1=O 13827019 JJYXOANLHLYJOF-CMDGGOBGSA-N 428.489 2.903 0 1 IFAF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccs1 35920518 DUZJHLXCAPABTB-GQIGUUNPSA-N 440.521 2.837 0 1 IFAF COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)C(=O)O)cc1 72106560 QLLHBXARSNYCFR-GOTSBHOMSA-N 446.503 2.848 0 1 IFAF O=C1NCCN1c1ccc(S(=O)(=O)Oc2cccc(I)c2)cc1 72108521 FRNPGLVJURLOFF-UHFFFAOYSA-N 444.250 2.589 0 1 IFAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 82172653 ZWCPITFPZJTTQP-XKGZKEIXSA-N 446.592 2.789 0 1 IFAF O=S(=O)(c1ccccc1Cl)c1nnn2c1nc(N1CCOCC1)c1sccc12 95597357 DSEXOPSFWWIFLS-UHFFFAOYSA-N 435.918 2.662 0 1 IFAF CCCNC(=O)N1CCC2(CC1)CN(C(=O)CC)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95865741 ZTAYMVMTWSTOBH-LJQANCHMSA-N 442.560 2.915 0 1 IFAF O=C(COc1ccc(Cl)cc1Cl)Oc1ccc(C[C@@H]2NC(=S)NC2=O)cc1 103166921 BZEMSWYPDOMIOU-AWEZNQCLSA-N 425.293 2.893 0 1 IFAF C[C@H](Nc1ncnc(N)c1C#N)c1nn2ccc(C(F)(F)F)c2c(=O)n1-c1ccccc1 205604009 UTQACRNRKRDRRO-NSHDSACASA-N 440.389 2.921 0 1 IFAF CO[C@@H](CN1CCC2(CC1)CCN(C1=CC(=O)OC1)C2)c1ccc2c(c1C)COC2=O 1772576380 RALXEGYSUSBOOQ-NRFANRHFSA-N 426.513 2.582 0 1 IFAF NC(=O)c1c(-c2cccc(F)c2)c(Cl)n2c1CN(C(=O)N[C@H]1CC[C@H](O)CC1)CC2 1772593174 PVHUSICSFNKHAY-SHTZXODSSA-N 434.899 2.875 0 1 IFAF Nc1ccccc1NC(=O)/C=C/c1cn([C@@H]2C[C@@H](CO)N(CCCc3ccccc3)C2)nn1 1772602525 KABCWLRJCDKRTD-UYEOAAJESA-N 446.555 2.753 0 1 IFAF CC(C)(O)[C@H](O)[C@H](O)[C@@H]1[C@H]2c3c4cc5oc(=O)ccc5c3O[C@@]1(C)CC[C@H]2C(C)(C)O4 2356755166 LLJXTHZJHBECKT-LQTDKPLMSA-N 430.497 2.718 0 1 IFAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@H]2C1 95869600 XMSICXCHANIYBI-LMMKCTJWSA-N 448.292 2.791 0 3 IFAF CCOC(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@H](C(=O)OCC)C(=O)C[C@@]1(C)O 842241 NTNFVQUAJMSDFP-YYAJDYIMSA-N 427.291 2.615 0 1 IFAF COC(=O)[C@H]1[C@H](CO)Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 5731915 MXGHOMGUPJFHLU-DLPLYFIVSA-N 430.453 2.527 0 1 IFAF Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C\[C@@H](C)COC(=O)C/C=C\[C@@H]2C)cc1 8035541 QJWFFIANGJIMFM-RLIRKOKJSA-N 435.542 2.907 0 1 IFAF COc1ccc(CCNC[C@@H](O)COc2ccc(COCc3ncc[nH]3)cc2)cc1OC 26016717 WIUVXBXPMGFAFT-HXUWFJFHSA-N 441.528 2.716 0 1 IFAF COc1cc2nc(N3CCN(C(=O)c4ccc[nH]4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC 28713898 YJXHORZMAAZIFY-ZWKOTPCHSA-N 436.516 2.831 0 1 IFAF COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(=O)(=O)c1ccc(C)cc1 40422441 ORJLDRHITJOHCX-AEFFLSMTSA-N 437.901 2.810 0 1 IFAF COc1ccc(Cc2cn([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c3cccc(Cl)c23)c(OC)c1 66105172 IBURDAYICISLFF-XYEHWOGUSA-N 433.888 2.514 0 1 IFAF O=C(N[C@H]1CCCCNC1=O)[C@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081322 NFBMVOFWOKREMY-RDJZCZTQSA-N 441.557 2.524 0 1 IFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95660981 WMVSASBZASSCOR-GUDVDZBRSA-N 432.908 2.585 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)C 95754758 YWHCCLJNAQXNHD-IXFSTUDKSA-N 445.604 2.916 0 1 IFAF COc1cc(OCCO)cc(N(CCCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219328618 ALWLHZIHFJJPNH-UHFFFAOYSA-N 449.511 2.931 0 1 IFAF COc1ccccc1N1CCN(C[C@H]2COC3(CCN(C(=O)NC(C)(C)C)CC3)O2)CC1 299836288 MUMWILQJBILXOV-IBGZPJMESA-N 446.592 2.533 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3c(C)nc(C)cc3[nH]2)C(C)C)cc1 586939242 SDPMBCUTEWBFOU-LJQANCHMSA-N 429.546 2.886 0 1 IFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(Cl)cnc3[nH]2)cc1 586940562 XSCWMMYVAYNPJV-INIZCTEOSA-N 433.921 2.562 0 1 IFAF CCCCNS(=O)(=O)c1ccc2nc(C3CCN(S(=O)(=O)CCC)CC3)[nH]c2c1 586954841 JDUHCAXVRHNZLM-UHFFFAOYSA-N 442.607 2.561 0 1 IFAF CC1=C(F)CN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1 653680460 JPESTNKFDMBADZ-STQMWFEESA-N 434.422 2.763 0 1 IFAF COc1ccccc1-n1cc(Cn2cnc3c(cnn3-c3ccc(Cl)cc3)c2=O)nn1 1857655469 CWSOPWPEBPCMMI-UHFFFAOYSA-N 433.859 2.873 0 1 IFAF COc1cc(CC[C@@H](C[C@H](O)CCc2cc(OC)c(O)c(OC)c2)OCO)ccc1O 2356371780 QCYVDCCTIVWDMX-MSOLQXFVSA-N 436.501 2.775 0 1 IFAF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@@]2(O)CC[C@@H](C(C)=O)[C@@]12C 2356737496 WFTFDHGNXWXKNY-DCMAZHRXSA-N 448.556 2.713 0 1 IFAF CCCNC(=O)CN1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1 13746904 AIVZWVQMNJFOIL-OFAXGOBFSA-N 440.496 2.791 0 1 IFAF O=C(O)CN1C(=O)[C@@]2(CC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2cc(Cl)ccc21 14976640 SBBKJNZAFBHKLP-HXUWFJFHSA-N 433.247 2.622 0 1 IFAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccccc3)c2=O)CC1 25230837 FHRVINARZYWXNS-QUCCMNQESA-N 434.540 2.531 0 1 IFAF biogenic COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](NCc4ccc(N(C)C)cc4)CO[C@@H]23)cc1 25233959 XMOGWHBCAIQRHG-CBPXPLCBSA-N 427.501 2.634 0 1 IFAF biogenic COc1cc2nc(N3CCN(C(=O)/C=C/c4sccc4C)CC3)nc(N)c2cc1OC 27412935 NEDRFEALQZOSBC-SNAWJCMRSA-N 439.541 2.961 0 1 IFAF CCCCOC(=O)COC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085462 WXDRRLHAKDLJJL-INIZCTEOSA-N 444.440 2.561 0 1 IFAF CCCCNC(=O)c1cnc(N2CCOCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82143332 OTIVLSVYCTVDNQ-UHFFFAOYSA-N 430.505 2.536 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H](C)N(C)C[C@@H]1C 95667088 SSJRVKKQRIQXRQ-GXZWQRSESA-N 444.532 2.671 0 1 IFAF C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CCC(F)(F)F)c1ccccc1 95880827 FQMMJVPKOMKUAH-WRXHGITGSA-N 449.473 2.642 0 1 IFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1 95902183 MOMUNQNAFOIKEQ-RAKJYXHLSA-N 428.529 2.869 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCc3ccc(F)cc3)[C@H]2N1CCC 100142380 USKAOISCUCDLDP-JBPZSGAFSA-N 439.531 2.711 0 1 IFAF O=C(N[C@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCCC1 101550079 NIUKPMFNVBYRMB-HYIIYLLSSA-N 426.561 2.640 0 1 IFAF COc1cc(OC)nc(NC(=O)NS(=O)(=O)[C@H]2CCCCCCCCCCC2=O)n1 103176032 MRWLKPZQJFFVFE-HNNXBMFYSA-N 442.538 2.797 0 1 IFAF O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCN1CCN(c2ccccn2)CC1 103207241 PRIVILBCXGQCNE-UHFFFAOYSA-N 441.535 2.699 0 1 IFAF CC(C)CCN1C(=O)[C@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)[C@@H]1Cc1ccccc1 137220330 XYTFQCOEYLCRKN-ICSRJNTNSA-N 439.537 2.884 0 1 IFAF CC1(C)Oc2ccc(NC(=O)c3ncc(Cl)cc3F)cc2[C@]2(COC(N)=N2)C12COC2 207151354 NNCFJTIUQAEALJ-OAQYLSRUSA-N 446.866 2.854 0 1 IFAF O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(OCC2C[C@H]3[C@H](C2)C3(F)F)cc1F 261098778 FWFXKNJDDZISMQ-RYUDHWBXSA-N 438.855 2.830 0 1 IFAF CNc1n[nH]c2ccc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)cc12 261128178 KQMFABOLMFDCDS-UHFFFAOYSA-N 435.532 2.517 0 1 IFAF CN(C)CCOc1ccc2[nH]c(-c3ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc3)nc2c1 586945970 FATAKMQCDXGPCU-SFHVURJKSA-N 444.557 2.628 0 1 IFAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@](C(=O)O)(c2cnn(-c3ccccc3)c2)N1 962968727 DOAPTXOJGMZVOU-QRWLVFNGSA-N 433.798 2.731 0 1 IFAF CC(C=C[C@H](C)O)=CC(=O)NCC(C)(C)C(=O)C(C)(C)CNC(=O)C=C(C)C=C[C@@H](C)O 2356387383 QWDUIMTWTQIEFM-BGYRXZFFSA-N 448.604 2.607 0 1 IFAF CC1(C)CN(S(=O)(=O)c2ccccc2)C[C@H]2CN(C(=O)Nc3ccc(F)cc3)CCN21 2356561753 FHWOOTVHCNVDGV-LJQANCHMSA-N 446.548 2.827 0 1 IFAF COCCN1C(=S)N[C@@H](c2cccc(C(F)(F)F)c2)C(C(=O)N2CCOCC2)=C1C 13685259 RYTPIAYKGVHCFC-KRWDZBQOSA-N 443.491 2.716 0 3 IFAF Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2C)C1 13131788 PPZYXLPJPZNQIS-DAJGMOBYSA-N 438.594 2.611 0 1 IFAF COc1cc2c(cc1[C@H]1OC[C@]3(OC(C)=O)[C@@H](c4ccc5c(c4)OCO5)OC[C@H]13)OCO2 14638057 AFNJGDMUFLSCTC-FNOORWRPSA-N 442.420 2.914 0 1 IFAF Cc1ccc(N2C(=O)[C@@H]3[C@H]4C=C[C@](CNC(=S)Nc5ccc(F)cc5)(O4)[C@@H]3C2=O)cc1 15974125 ACFCHHALVAZPES-CROMWVBPSA-N 437.496 2.934 0 1 IFAF C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C/CC1)O[C@@](O)([C@@H]1CSC(=O)N1CO)C2 34809424 OFLWPNGXBLYXIX-WBFYYRHPSA-N 425.547 2.966 0 1 IFAF CNC[C@@H]1Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95833595 VOUNMKNYFUXNQJ-SIFCLUCFSA-N 444.507 2.909 0 1 IFAF Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3C(=O)CC2CC2)c1 95893963 JRIFHIUQRVCHCC-QNWVGRARSA-N 426.538 2.659 0 1 IFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2nc(-c3ccc4cc[nH]c4c3)[nH]c2n1 143923754 UOJYDROKRRUPFT-GJZGRUSLSA-N 433.516 2.951 0 1 IFAF CC(C)(C)[C@H]1COC(=O)CCC=CC[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1 254044313 DSQBGMXEIQOKRF-PCCBWWKXSA-N 444.572 2.527 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 299883665 RSKOVCWXYQYJSO-PQCOVZBNSA-N 436.552 2.859 0 1 IFAF O=C(O)Cn1cc(I)c(-c2nc3ncc(Cl)c(Cl)c3[nH]2)n1 587186176 PYFHXDTUUSTWNJ-UHFFFAOYSA-N 438.012 2.817 0 1 IFAF COC(=O)[C@H]1N(C(=O)OC(C)(C)C)C[C@@]2(Oc3cc(OC)cc4c3C(=O)[C@H]2C4)C1(C)C 587436948 WDDMVVHXKOBMOE-SXHVTTPXSA-N 431.485 3.000 0 1 IFAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n(-c2cccc(-c3cccc(C(=O)O)n3)c2)c1OC 587937369 KUJROBMLEDBDCC-HNNXBMFYSA-N 440.408 2.683 0 1 IFAF COc1ccc2c(c1)C[C@@H](c1nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]1)CC2 587945457 FINMABXGUHIPTO-INIZCTEOSA-N 427.526 2.865 0 1 IFAF CN(C)C(=O)c1ccc2c(c1)[C@]1(CCC(C)(C)O[C@H]1[C@@]1(O)C(=O)Nc3ccccc31)NCC2 962935090 XVORSSWENXFBBR-ZSQFBXSQSA-N 449.551 2.527 0 1 IFAF C[C@H]1CN(c2ccc(F)cc2)CCN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1 1857619231 UQLNFMWULDICJZ-KRWDZBQOSA-N 447.532 2.770 0 1 IFAF COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F 1857656329 WRDSMTOVBJAFPI-UHFFFAOYSA-N 444.419 2.844 0 1 IFAF C[C@]1(O)CCN(C(=O)N2CCOCC2)[C@@H](c2cccs2)[C@H]1NC(=O)c1ccc(F)cc1 2356288348 BCGQRCXAXNKMIN-JQVVWYNYSA-N 447.532 2.636 0 1 IFAF CO[C@@H]1C(=O)c2ccc(OC(C)=O)cc2O[C@H]1c1ccc(OC(C)=O)c(OC(C)=O)c1 2356468853 SKUCLRCRLULCMK-FCHUYYIVSA-N 428.393 2.794 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NC1CCCC1)O2 61922704 DMHBIOVIXITKLQ-SULFBMQTSA-N 444.576 2.919 0 3 IFAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 760383 QCTMDRRZRXAZFS-FPOVZHCZSA-N 430.545 2.913 0 1 IFAF CS(=O)(=O)Nc1ccc(Cc2noc(Cc3ccc4[nH]cc(CCN)c4c3)n2)cc1 13827475 SORYYVCYBRVPBK-UHFFFAOYSA-N 425.514 2.605 0 1 IFAF CC1(C)CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2nnc(C(F)(F)F)n21 28967377 TTYGLBGNRGWWAM-SNVBAGLBSA-N 435.372 2.752 0 1 IFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC(=O)O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 29409580 IYVVNZIKCQPEJG-KCSYIYMLSA-N 442.420 2.631 0 1 IFAF Nc1ncc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc1C(=O)Nc1cccnc1 34298540 IEEBCOQGVKHYNM-UHFFFAOYSA-N 438.513 2.548 0 1 IFAF COc1ccccc1N1CCN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CC1 49771964 AKBWKGHPAQXOGE-UHFFFAOYSA-N 434.496 2.952 0 1 IFAF CCCC(=O)N1CC2(CN(C(=O)NC(C)C)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95868562 MGZUZYXURKRHPT-LJQANCHMSA-N 442.560 2.534 0 1 IFAF Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(-c5ccccc5F)cc4[C@@H]32)c1 95878541 AKMISJBCVNRJRC-QGCDCVKKSA-N 442.516 2.765 0 1 IFAF COc1ncc(Nc2ncc([C@H](O)C(F)(F)F)cc2-c2nc(C)nc(N)n2)cc1F 113244127 ZWLQCJDCCOOFJD-LBPRGKRZSA-N 425.346 2.706 0 1 IFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(CN)cc3)nc2n1 113725387 IKWPFPOESQVNPF-IRXDYDNUSA-N 434.544 2.601 0 1 IFAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(O)c3O)C(C)(C)C2=O)cn1 116673794 BFBRLCWLVFUVJK-UHFFFAOYSA-N 425.445 2.695 0 1 IFAF CN1CCc2c3c(n(-c4ccc(C(N)=O)c(N[C@H]5CCOC5)c4)c2C1)CC(C)(C)CC3=O 169307790 OHEUYKZRNQMPTL-HNNXBMFYSA-N 436.556 2.920 0 1 IFAF Cc1c(-c2ccc(OS(=O)(=O)O)cc2)[nH]c2ccc(OCCOS(=O)(=O)O)cc12 169348620 WDJYRPSETIXITO-UHFFFAOYSA-N 443.455 2.523 0 1 IFAF O=C(N[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)c1ccccc1 169693013 JTROBHIBXSVMKT-BGGLDNQRSA-N 446.547 2.755 0 1 IFAF Cc1c(NS(=O)(=O)c2ccc(CCCN3CCN(C)CC3)cc2)c(CC(C)C)nn1C 199944786 KJYPQUVUQWNMBI-UHFFFAOYSA-N 447.649 2.908 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H](Cn3cc(-c4ccc(F)cn4)cn3)OC[C@H]2C)c1 210576059 HROJDHGISWMAPH-ZHRRBRCNSA-N 447.474 2.861 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOCC4(C)C)n3)C2)cc1 261139926 MWZDDDHMPYUYPP-LAUBAEHRSA-N 439.560 2.947 0 1 IFAF COc1ccc(CCNc2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2Cl)cc1 299830687 OQUHDQQOEKKRME-UHFFFAOYSA-N 439.969 2.629 0 1 IFAF Nc1nc(O)c2nc(-c3ccc(Cl)c(S(=O)(=O)N4CCc5ccccc54)c3)[nH]c2n1 586956416 KDTQUCFXQPHBKJ-UHFFFAOYSA-N 442.888 2.713 0 1 IFAF Nc1ccccc1[C@@]1(CS(N)(=O)=O)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587369334 GADIXWUGLLKLDN-RBBKRZOGSA-N 442.468 2.656 0 1 IFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CS4)nc(N3CC[C@@H](F)C3)n2)cc1OC(F)F 653748768 WCVFTZUAMFHNSA-AGIUHOORSA-N 438.479 2.965 0 1 IFAF CC(=O)N(C[C@@]1(C)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1)C(C)=O 963420191 VNBQGZSAFIBIOE-OFVILXPXSA-N 447.491 2.930 0 1 IFAF C[C@H]1CCC[C@@H](C)N1S(=O)(=O)c1ccc(S(=O)(=O)NCCc2ccncc2)cc1 13084620 AAYBGVSEAPIDAV-CALCHBBNSA-N 437.587 2.554 0 3 IFAF COc1ccc(-c2onc(-c3ccc(F)cc3)c2C(=O)NCCOCCO)c(OC)c1 2484749 RMEZKOIDDYLUMD-UHFFFAOYSA-N 430.432 2.904 0 1 IFAF CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@@H](NCc5ccccc5)CO[C@@H]34)n2)cc1 25435424 QOMAYEHXRDHSCE-KEZOAJOQSA-N 431.540 2.946 0 1 IFAF biogenic O=C(Cc1cccc(CCNC[C@H](O)c2ccc(O)c(CO)c2)c1)NCc1ccccc1 28703654 CWTXUHVXNNFEPT-VWLOTQADSA-N 434.536 2.609 0 1 IFAF O=C(O)CN1CN(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2cc(Cl)cnc21 71297113 UGXNROMQORFZSO-UHFFFAOYSA-N 435.811 2.807 0 1 IFAF O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCNCC1)c1csc(Nc2ccccc2)n1 82080956 LUXSEDRHYHUSGW-IBGZPJMESA-N 435.553 2.660 0 1 IFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1 84739624 AUAPVOQGBUKHMB-UHFFFAOYSA-N 429.926 2.706 0 1 IFAF COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95714528 IHCNHOZBELGNPI-HOIFWPIMSA-N 448.585 2.692 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3cccc(F)c3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95716464 RRAAPCWBFROPFN-WIEQDCTASA-N 429.492 2.586 0 1 IFAF CS(=O)(=O)c1ccc(Nc2nc3cccc(-c4ccc(S(C)(=O)=O)cc4)n3n2)cc1 96169618 HSFOWOLIJOQLCU-UHFFFAOYSA-N 442.522 2.947 0 1 IFAF COc1ccc2[nH]cc(C=c3nc(O)c(=Cc4c[nH]c5ccc(OC)cc45)nc3O)c2c1 299806680 KJPRBXRNKGEUOI-UHFFFAOYSA-N 428.448 2.525 0 1 IFAF NS(=O)(=O)c1ccc2nc(/C=C/c3cccc(I)c3)[nH]c2c1 587184447 TYNYVKFDFGVWBD-QPJJXVBHSA-N 425.251 2.985 0 1 IFAF COc1cc2c3c(c1)O[C@@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1cnn(C)c1)[C@@H](C2)C3=O 587433634 ZZIVIBSVTASPJR-KUDFPVQQSA-N 427.501 2.928 0 1 IFAF CCn1cc(C(=O)C[C@]2(C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587767355 YGIDRTSCYORXPR-WYRIXSBYSA-N 438.297 2.980 0 1 IFAF O=c1c2nncn2c2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc2n1C1CCCC1 1857596962 VKEQOSUIWSMCPZ-UHFFFAOYSA-N 446.515 2.654 0 1 IFAF CC(C)CN1C(=O)[C@]2(CC(=O)N(C)[C@@H]2c2ccccc2)c2cc(-n3cc(CO)nn3)ccc21 203470360 BJYXFIUQKPGFAI-ILBGXUMGSA-N 445.523 2.603 0 3 IFAF CNC(=O)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 765332 BXONUGFESFMEBU-GOSISDBHSA-N 430.549 2.645 0 1 IFAF COc1cc2c(cc1OC)[C@@H](C(=O)N1CCOCC1)[C@@H](c1ccccc1F)N(C)C2=O 4799336 GVAAPAKRNCCNCB-NHCUHLMSSA-N 428.460 2.612 0 1 IFAF CC(C)C1=C2[C@H]3CC=C(CO)[C@@H]4O[C@@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1 15203078 DMPGFSQMXITJPT-MBQOCZDWSA-N 434.573 2.709 0 1 IFAF endogenous,in-man Cc1nnc(N2CCC(C(=O)NC[C@H]3CCCO3)CC2)c2nn(-c3ccccc3)c(C)c12 20413769 AKLUKDCYXNENRY-HXUWFJFHSA-N 434.544 2.944 0 1 IFAF O=C(NC[C@@H](O)c1ccccc1)c1ccc(N2CCC3(CC2)Oc2ccccc2C3=O)nn1 45386021 ZVZNQIQSIUMNAS-HXUWFJFHSA-N 444.491 2.554 0 1 IFAF C[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN(c2cc(-c3ccc4c(N)[nH]nc4c3)nc(N)n2)C1 64746497 YEIVLMDWYXFKHN-TZMCWYRMSA-N 438.536 2.924 0 1 IFAF in-vitro O=C(Cc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2S(=O)(=O)c1ccccc1 95894737 JVDZBXYYJOYVHG-CUYJMHBOSA-N 448.544 2.794 0 1 IFAF O=C(C[C@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1 95906671 XHVPXRPDTSKFBG-AABGKKOBSA-N 435.952 2.663 0 1 IFAF C[C@@H]1Oc2cc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)ccc2N(C)C1=O 113086930 KJHJENBNBAVKDZ-JQWIXIFHSA-N 435.889 2.900 0 1 IFAF CN1CCN(Cc2ccc(NC(=O)c3[nH]ncc3Nc3ncnc4occc34)cc2)CC1 205794444 OVSVIUOGHPWXNH-UHFFFAOYSA-N 432.488 2.689 0 1 IFAF Cc1noc(C)c1-c1ccc2c(c1)[C@](c1ccccc1)(N1CCN(CCO)CC1)C(=O)N2 219412203 WYHOWYKWMZHYNE-VWLOTQADSA-N 432.524 2.764 0 1 IFAF N#CN1CC[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1 621431569 PBOMTPYGFIQSSV-KNQAVFIVSA-N 431.496 2.677 0 1 IFAF CCOC(=O)[C@@H]1C(=O)N(C)c2ccccc2[C@]12NCCc1cnc3c(OC)cccc3c12 963071210 WZPQOYAIIXVYRN-SQJMNOBHSA-N 431.492 2.788 0 1 IFAF COC(=O)CCN1C=C[C@@]2(N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c2cc(F)ccc21 963506976 GRQNWKMAFCSLNB-GAJHUEQPSA-N 426.444 2.579 0 1 IFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-n3cccn3)cc2)[C@H]1NC(C)=O 1857747880 JBRWNWAJIMOBAB-YTFSRNRJSA-N 440.544 2.824 0 1 IFAF CC(=O)OC[C@]1(C)CCC[C@]2(CO)C3=C(C[C@H](OC(=O)c4ccc(O)cc4)[C@H]12)C(=O)OC3 2356717437 RFTCCHRJHJWRKA-KZTDQWPFSA-N 444.480 2.523 0 1 IFAF O=C(O)CN1C(=O)[C@]2(CC(=O)N(Cc3ccc(Cl)cc3)C2=O)c2cc(Cl)ccc21 14976643 SBBKJNZAFBHKLP-FQEVSTJZSA-N 433.247 2.622 0 1 IFAF COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H](c2cccs2)C(C#N)(C#N)[C@@H]1c1cccs1 17173036 GWOPPHUGLNDDGP-SYMSYNOKSA-N 428.491 2.872 0 1 IFAF COC(=O)[C@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)C2CCCC2)c1 27520902 VXSHJWVNCUAPKN-VQTJNVASSA-N 426.513 2.828 0 1 IFAF COc1cc(/C=C/C(=O)OCCCCO[N+](=O)[O-])ccc1OCCCCO[N+](=O)[O-] 84733979 JETHBADRGGLMCN-VQHVLOKHSA-N 428.394 2.607 0 1 IFAF CNC[C@@H]1Oc2c(NC(=O)NC3CCCCC3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95860684 HFFGMDRCIAVIES-FTRWYGJKSA-N 432.565 2.580 0 1 IFAF O=C(c1ccc2c(c1)OCO2)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1cccnc1 95893870 BQHFFVFALZUAFI-YZUZCNPQSA-N 429.476 2.800 0 1 IFAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCCC1 101550071 NIUKPMFNVBYRMB-SXGIMATASA-N 426.561 2.640 0 1 IFAF COC[C@@H](Nc1nc(Nc2ccc([S@@](C)(=N)=O)cc2)ncc1Br)[C@@H](C)O 168140595 CXDXSBLYPKFPLO-HYXOLCQHSA-N 444.355 2.826 0 1 IFAF CC(=O)c1cn(C)c2ccc(Nc3nccc(-n4cc(CN5CC(O)C5)c(C)n4)n3)cc12 169709012 LVDAOOBTKGLDAK-UHFFFAOYSA-N 431.500 2.585 0 1 IFAF Cn1cc(-c2cc(C(N)=O)nc3cc(CN4CCO[C@@H](CC(F)(F)F)C4)ccc23)cn1 221606378 ATFSSOIYERKWIZ-HNNXBMFYSA-N 433.434 2.887 0 1 IFAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](Cc2cnn(-c3ccccc3)c2)(C(=O)O)N1 962966624 MQJXFRBPLHSCSL-HRAATJIYSA-N 447.825 2.925 0 1 IFAF C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1 13478970 DIHZUGAJTIHPPI-QCBWBPOVSA-N 446.507 2.855 0 3 IFAF CCCNC(=O)c1cc([C@@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)on1 61905100 BVWYTRQWPAJYED-MRXNPFEDSA-N 428.514 2.931 0 3 IFAF CCc1nc2ccc(C(=O)N3CCC[C@H](C(N)=O)C3)cn2c1N(C)Cc1ccc(OC)cc1 61907762 NXOCZHDXXKAPPY-SFHVURJKSA-N 449.555 2.879 0 3 IFAF O=C(NCc1ccccn1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccc(Cl)cc1 95565759 ASEGXDUKGMRJQM-PMACEKPBSA-N 440.931 2.647 0 3 IFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCc2ccccc2)C(=O)[C@@]31C 15956378 BXZMQZWYVUZBTK-SGANQWHYSA-N 446.507 2.917 0 1 IFAF biogenic COc1c(N2CCN(c3ccccn3)CC2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 26830826 RNYVDUFHLFGSED-UHFFFAOYSA-N 438.459 2.904 0 1 IFAF CC(C)(C)c1csc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC[C@@H](N)C4)nc32)n1 27638014 BGXABACVPJWWGC-SNVBAGLBSA-N 431.493 2.514 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c2cccnc2Oc2ccccc2)C1 82198336 OXWIBZSUYJCRHN-FBBABVLZSA-N 441.528 2.771 0 1 IFAF COc1ccc(NC(NCCc2ccccc2)=C2C(=O)OC(C)(C)OC2=O)c(OC)c1 103218563 MGAVZNVDTPQWAG-UHFFFAOYSA-N 426.469 2.996 0 1 IFAF CC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4ncn(CCO)n4)cc3)c2n1 116183642 DTAHZBCATXYOCT-GOSISDBHSA-N 433.472 2.628 0 1 IFAF C[C@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(Cn4ccccc4=N)c4ccccc4c3)C[C@H]12 377466657 IHZIJIFZGYYMLM-UPNLOYSTSA-N 429.476 2.576 0 1 IFAF Nc1c(C(=O)O)ccc2c1C(=O)c1ccccc1[C@@]21N[C@H](C(=O)O)Cc2cc(F)ccc21 962893920 GMPKXFCOXIBIOA-MHECFPHRSA-N 432.407 2.541 0 1 IFAF COc1cc([C@]2(C)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)ccc1OCCCC(=O)O 963523278 GVGNOMWHMULFEP-SBUREZEXSA-N 429.469 2.815 0 1 IFAF CN(C)C(=O)C[C@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O 1857559002 SGLYTKUAFQGFJG-HSZRJFAPSA-N 435.568 2.974 0 1 IFAF CS(=O)(=O)CCCc1c(CN2C(=O)C3(CC3)c3ccncc32)nc2cc(Cl)ccn12 1857629318 DIRXTNMVVNCVMX-UHFFFAOYSA-N 444.944 2.938 0 1 IFAF Cc1ccc(S(=O)(=O)NCCC[C@H](C(=O)O)N(C)C(=O)OCc2ccccc2)cc1 2356314530 SLWIADLDBVNVCL-LJQANCHMSA-N 434.514 2.775 0 1 IFAF CCC[C@H](O)[C@@H]1CC[C@H]([C@@H]2CC[C@H](C[C@H](O)CCC[C@H](O)CC3=C[C@@H](C)OC3=O)O2)O1 2356574018 JYVASYGCFGLNAD-GWKQFYSDSA-N 440.577 2.787 0 1 IFAF CN(C)c1ccc(C2=NO[C@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCCOCCO)cc1 4041241 LWLJVZWHHUUQSV-TZIWHRDSSA-N 449.910 2.762 0 1 IFAF O=C1CN(S(=O)(=O)c2cc3ccccc3s2)CCN1Cc1cc2cnccc2[nH]1 12355018 DBMCFCZDENQJRR-UHFFFAOYSA-N 426.523 2.811 0 1 IFAF O=C(O)CCC(=O)N1CCC2(CCC(C(=O)N3CCC(C4CCNCC4)CC3)CC2)CC1 28756068 CHDAWJSUWXVORD-UHFFFAOYSA-N 447.620 2.888 0 1 IFAF C[C@@H](O)C(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 29470249 JEWVUZWESNTJCE-AWZIEEHFSA-N 440.836 2.732 0 1 IFAF Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c([C@@H]4CCN(C)C[C@H]4O)c3o2)n1 58601955 SVSLKZGKLLNZJL-MLGOLLRUSA-N 429.498 2.542 0 1 IFAF N[C@@H](CC(=O)N1CCN2C(=O)N(Cc3ccccc3)C[C@@H]2C1)Cc1cc(F)c(F)cc1F 64448465 CHSIAXZHTOZJQO-MSOLQXFVSA-N 446.473 2.512 0 1 IFAF CCOC(=O)CCNC(=O)Nc1nc2c(s1)CN(c1cnc(Cl)c(OC)c1)CC2 68245412 MOVQWBBLACTWID-UHFFFAOYSA-N 439.925 2.838 0 1 IFAF CCc1nc(C(=O)N[C@H](CSCc2ccccc2)C(=O)N2CCCNCC2)cs1 82071628 MZHSFMBRHCQKDZ-GOSISDBHSA-N 432.615 2.559 0 1 IFAF O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1)c1ccncc1 84403449 OEHONMKTNHPLQR-SFHVURJKSA-N 442.976 2.750 0 1 IFAF COCCNCCn1ncc(CC(=O)NCc2ccc(F)cc2Cl)c1C(F)(F)F 95565344 DRMJLDRMOJGNSI-UHFFFAOYSA-N 436.837 2.789 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3cccc(F)c3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95716451 RRAAPCWBFROPFN-GXZWQRSESA-N 429.492 2.586 0 1 IFAF [C-]#[N+]c1cnc(C(=O)Cc2ccc(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)[nH]1 96167607 LATBDQJSTVJEGK-UHFFFAOYSA-N 425.514 2.864 0 1 IFAF CCOC(=O)C1=C(C)N=C(C)/C(=C(\O)OCC)[C@@H]1C(=O)OCC(=O)N1CCCC[C@@H]1C 102861805 MYBKYZYJHVGDDO-KXDFAREWSA-N 436.505 2.665 0 1 IFAF C[C@@H](C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccccc3)N2)cc1)n1ncccc1=O 139927114 PBXGYXYBIGMVQD-KBABAZTHSA-N 432.524 2.840 0 1 IFAF O=C(Nc1cc(C2CCNCC2)nn1-c1ccc(C2CC2)cn1)c1cnn2cccnc12 204754286 YDXGENDDXXNZPG-UHFFFAOYSA-N 428.500 2.907 0 1 IFAF O=C(c1cc(F)ccc1-n1nccn1)N1CCO[C@H]1Cn1ccc(-c2ccc(F)cc2)n1 210594204 RLIZZUBDICNGEF-NRFANRHFSA-N 436.422 2.908 0 1 IFAF C[C@@H]1CN(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)C[C@H](C(F)(F)F)O1 220761219 KTYWQIWONODXST-CWTRNNRKSA-N 433.434 2.886 0 1 IFAF CCOC(=O)[C@H]1[C@H](C(=O)c2cc(OC)c(OC)c(OC)c2)[C@]12C(=O)Nc1ccccc12 473147621 FTQLWBZJIRMVJL-PNCHPQGNSA-N 425.437 2.594 0 1 IFAF CCOC(=O)C[C@]1(c2cccc(S(=O)(=O)N(C)C)c2)CC(=O)c2cc(C)cc(N)c2O1 587408365 FUGQGFUAQLBBJO-QFIPXVFZSA-N 446.525 2.641 0 1 IFAF COC(=O)c1n[nH]c(-n2cccc2[C@@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587755277 OJASGCWGEIQHDV-RFAUZJTJSA-N 434.269 2.907 0 1 IFAF CCNC(=O)c1ccc(Nc2ncc(F)c(N3C[C@H]4CC[C@H](C3)N4C(=O)C3CC3)n2)cc1 1857598522 QZUWXMXRQHXTOB-QZTJIDSGSA-N 438.507 2.699 0 1 IFAF COc1ccc(NC(=O)CSc2n[nH]c(-c3cc(OC)c(OC)c(OC)c3)n2)cc1O 1857611114 YNRPJQZQBNKWNC-UHFFFAOYSA-N 446.485 2.943 0 1 IFAF CSc1nc2ncn(CC3(O)CCN(C(=O)CCc4ccccc4)CC3)c(=O)c2s1 1857770032 ISRBTKQFJBHJPU-UHFFFAOYSA-N 444.582 2.561 0 1 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)c1cccc(F)c1 61897387 SQVMGHROIKGAKL-IBGZPJMESA-N 442.415 2.537 0 3 IFAF CCCn1c(=O)c2[nH]c(-c3ccc(I)cc3)nc2n(CCC)c1=O 13472993 VLLKJIKOSLBVIW-UHFFFAOYSA-N 438.269 2.978 0 1 IFAF COc1ccc([C@@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)C[C@@H]2N)cc1 27410887 GHJQPYXMXWLRCK-LPHOPBHVSA-N 438.459 2.508 0 1 IFAF CS(=O)(=O)Nc1ccccc1OC[C@@H](O)CNCCc1ccc(Cl)c(Cl)c1 34352231 BMURNNVCEDFRDD-AWEZNQCLSA-N 433.357 2.937 0 1 IFAF CCC[C@H](O)Cn1ncc(C(=O)OCC)c1NC(=O)N1CCN(Cc2ccccc2)CC1 40878318 SENYTGIDEPDYTK-IBGZPJMESA-N 443.548 2.571 0 1 IFAF COc1cc(Nc2nc(NCc3ccc(CO)cc3)n3ccnc3c2C(N)=O)cc(OC)c1 40919255 MQPRYPLDZSYDOO-UHFFFAOYSA-N 448.483 2.693 0 1 IFAF CO[C@H]1[C@@H](O)CC/C(C)=C/[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)C[C@@H]1O 40934504 VDFBOYQHOXIVOC-LJICDNDHSA-N 433.589 2.782 0 1 IFAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)C1CCN(C)CC1 73222641 FEBNBCWBYAPGKX-UHFFFAOYSA-N 430.505 2.906 0 1 IFAF CCCC(=O)N1CC2(CN(C(=O)CC3CC3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95666097 DXVCLOFFDVHSBD-FQEVSTJZSA-N 439.556 2.743 0 1 IFAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO 95675180 WYLNQZCZILOHII-FGTMMUONSA-N 441.450 2.914 0 1 IFAF O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@@H]1CO 95866647 OOVSSMIUCYUNIE-PWIZWCRZSA-N 433.455 2.815 0 1 IFAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 95869518 XMSICXCHANIYBI-JENIJYKNSA-N 448.292 2.791 0 1 IFAF COCCn1c(SCC(=O)N2C[C@H](C)O[C@H](C)C2)nc2c3ccccc3nc-2c1O 102246089 WNBHIYSDQYMKTR-OKILXGFUSA-N 430.530 2.616 0 1 IFAF CN(CCCO)C(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 169701709 XPWNMWNWLVXXQN-UHFFFAOYSA-N 447.499 2.594 0 1 IFAF Cc1nc(C)n(-c2cc([C@H]3C[C@@H]3c3nc4ccccc4n3C)nc(N3CCN(C)CC3)n2)n1 223423497 NIKHKAUVKLDRIN-ROUUACIJSA-N 443.559 2.584 0 1 IFAF OCc1cc([C@H](O)CN[C@H]2Cc3ccc(NC[C@H](O)c4ccccc4)cc3C2)ccc1O 254194347 XLLFIZZCSSXWLL-AYRHNUGRSA-N 434.536 2.820 0 1 IFAF COc1ccc(OC)c2c1nc(-c1nonc1N)n2CC(=O)Nc1ccccc1Cl 299865477 TZLBNPUVYLIKBI-UHFFFAOYSA-N 428.836 2.978 0 1 IFAF O=C(O)Cn1cc(I)c(-c2nc3ncc(C(F)(F)F)cc3[nH]2)n1 587186167 SSTIOZNOHKWDPJ-UHFFFAOYSA-N 437.119 2.529 0 1 IFAF COc1ccccc1[C@@]1(C)C[C@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587931615 LBCMTJVPXHEEQP-UQBPGWFLSA-N 434.540 2.767 0 1 IFAF Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)N[C@H](CO)c4ccccc4)c(F)c3)n2)cn1 1772632153 QXKNXSYPJUHZGZ-HXUWFJFHSA-N 432.459 2.729 0 1 IFAF Cc1cc(OCC(=O)NCCNS(C)(=O)=O)cc(C)c1Cc1ccc(O)c(C(C)C)c1 1857543972 FFEAWVVSPZTVSN-UHFFFAOYSA-N 448.585 2.767 0 1 IFAF N=C(N)c1ccc(C[C@@H]2OB(O)c3cc(C(F)(F)F)ccc32)cc1OCc1cccnc1 1857571676 CZUOSFFYNSDZJT-FQEVSTJZSA-N 441.218 2.965 0 1 IFAF O=C(COc1ccccc1)NC[C@@H]1O[C@@H](Cc2cc(-c3cccc(O)c3)on2)CC[C@@H]1O 2356307560 CGHPXHNNOFSALZ-GIWBLDEGSA-N 438.480 2.693 0 1 IFAF CC1(C)C=Cc2cc3c(cc2O1)N=C1C(C)(C)[C@H]2C[C@@]45CCCN4C(=O)[C@@]2(C[C@]13O)NC5=O 2356325392 ONXQVGKSPXHYRN-VOESYKHASA-N 447.535 2.824 0 1 IFAF 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CC1=C[C@@H]2C[C@@H]1[C@@H]1C(=O)N(c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C(=O)[C@@H]21 169297621 CDSLEGLABBJAPL-FCLVOEFKSA-N 438.509 2.596 0 1 IFAF O=C1[C@@H]2[C@@H](C(=O)N1C1CCCCC1)[C@@H]1[C@@H]2[C@@H]2C=C[C@@H]1[C@H]1C(=O)N(C3CCCCC3)C(=O)[C@@H]21 169302761 KSOCXRSCFJVURG-TWGZSJHRSA-N 436.552 2.916 0 1 IFAF C[Si](C)(C)c1ccc(CNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1 170125964 QRODVYBHFFCSAH-UHFFFAOYSA-N 439.654 2.907 0 1 IFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccnc(N3CCCNCC3)c2)cc1 199934684 KZIRIBCVSGVRMY-UHFFFAOYSA-N 440.573 2.699 0 1 IFAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1(O)CCC1 261169253 SNZRMVSWDNWUOY-WGSAOQKQSA-N 429.561 2.517 0 1 IFAF NS(=O)(=O)c1ccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c2c1 587016724 CHBARMCWLOUPIA-UHFFFAOYSA-N 428.495 2.696 0 1 IFAF Cc1c(I)cnn1[C@@H](C)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587183127 VRYCKYHCHFBTPM-QMMMGPOBSA-N 432.243 2.528 0 1 IFAF CC(C)C[C@@H](N[C@H](Cc1ccccc1)N[P@](=O)(O)CNC(=O)c1ccccc1)C(=O)O 28225505 INFXCMLEECQQJD-UXHICEINSA-N 447.472 2.807 0 1 IFAF CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1 45286344 VPYQLUBFHONSEW-UHFFFAOYSA-N 435.410 2.644 0 1 IFAF Cc1ccccc1-c1nnc(Cc2nn(CCN3CCOCC3)c(=O)c3ccccc23)o1 64393127 APGGKOYZWHKIEQ-UHFFFAOYSA-N 431.496 2.678 0 1 IFAF O[C@@](Cc1cn(Cc2ccccc2Cl)nn1)(Cn1cncn1)c1ccc(F)cc1F 84617286 CEKBUFILVLSNKG-FQEVSTJZSA-N 430.846 2.980 0 1 IFAF CCOC(=O)[C@@H]1CS[C@H](c2ccccc2)N1C(=O)c1cn(CCCCCCO)nn1 84741466 RORMYTVAPRHRJP-AZUAARDMSA-N 432.546 2.650 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)C 95848209 VABJLQQHMRLJOL-IXFSTUDKSA-N 439.556 2.650 0 1 IFAF CN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCc1ccccc1 95880689 MVMPZWHJWZLAMA-CJTFWIGWSA-N 433.552 2.716 0 1 IFAF O=C1[C@@H]2[C@@H](C(=O)N1c1ccc(N3C(=O)[C@H]4[C@H]5C=C[C@@H](C5)[C@H]4C3=O)c(Cl)c1)[C@H]1C=C[C@H]2C1 103072240 ZVHOYPCLWZOCNU-ZHIWNPGWSA-N 434.879 2.963 0 1 IFAF CCc1[nH]c2nc(Sc3ccc4c(c3)C(=O)NC4)nc(N3C[C@H]4[C@H](N)[C@H]4C3)c2c1Cl 103084590 FGJDWVIBHYJMEJ-LAQFHYBYSA-N 440.960 2.962 0 1 IFAF Cc1ccc([C@H]2[C@@H](C(=O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)o1 169687500 HSKGUEJSGRAFPA-SFTDATJTSA-N 434.496 2.595 0 1 IFAF O=C(c1cc(F)cc(Br)c1)N(Cc1nn[nH]n1)c1ccc2c(cnn2O)c1 205562018 YZLNSVZRTXSQTI-UHFFFAOYSA-N 432.213 2.535 0 1 IFAF CCN(CC)C(=O)[C@H]1CCCN(c2nc(NC[C@H](C)O)c3cc(OC)c(OC)cc3n2)C1 299886848 XWHDOXVXKMVPIJ-HOTGVXAUSA-N 445.564 2.525 0 1 IFAF O=C1Oc2ccccc2C(=O)[C@@H]1[C@@H](c1ccccc1)[C@@H](O)c1ccc2c(O)nc(O)nc2n1 587562914 MSSWWBMQRSUXSD-HBFSDRIKSA-N 443.415 2.671 0 1 IFAF Cc1c(O)ccc2c1[C@@](c1ccc(CC(N)=O)s1)(c1ccccc1F)N[C@H](C(=O)O)C2 963509465 NLADMDYUIJYPME-SBUREZEXSA-N 440.496 2.820 0 1 IFAF CCCn1ncc(I)c1[C@H]1N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963511745 UYTWYKMYDOJXCK-ZFWWWQNUSA-N 441.269 2.600 0 1 IFAF O=C(N[C@H]1CCC[C@@H]1Nc1cnc(C(F)(F)F)cn1)c1cccc(F)c1-n1nccn1 1772639877 PLHYYQNLROIKDL-KBPBESRZSA-N 435.385 2.978 0 1 IFAF Cc1cc(Nc2nn(C3CC3)c3cnc(S(=O)(=O)N4CCOCC4)cc23)ccc1F 1911575797 DJQGMNDCOYIQGN-UHFFFAOYSA-N 431.493 2.978 0 1 IFAF C[C@H]1COC(=O)CCCC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 6795765 INZBWQPUYVGOIC-GKJBIBAZSA-N 430.545 2.582 0 1 IFAF COc1ccc(CCNC[C@H](O)COc2ccc(Cc3nc(C)c[nH]3)cc2)cc1OC 26019713 LISSQGZPXPIKHH-FQEVSTJZSA-N 425.529 2.898 0 1 IFAF COc1cc([C@@H]2c3cc4c(c(OC(C)=O)c3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 27654452 HRHFCXBPZJZKOL-RQUSPXKASA-N 442.420 2.541 0 1 IFAF Cc1cccc2c1O[P@@](=O)(OC[C@H]1C[C@H](F)[C@@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 29391564 IYKVVAGXWCLMQP-MNNLDWJGSA-N 436.336 2.788 0 1 IFAF CN(C(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O 29404649 DABGQNDZZXUUFS-PMACEKPBSA-N 425.529 2.677 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CC1)[C@H](C)CO2 95679632 WBTZDXVQGRMGSH-WHSLLNHNSA-N 445.560 2.778 0 1 IFAF O=C(c1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)N1CCN(c2cccnc2)CC1 145441048 WIEUHJZPRPZLTK-UHFFFAOYSA-N 447.514 2.736 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCc5nocc5C4)n3)C2)cc1 261129632 KUYOLOGTRZFDDG-HRAATJIYSA-N 448.527 2.882 0 1 IFAF 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426.425 2.586 0 1 IFAF O=C(/C=C/c1ccc(Br)cc1)NC[C@H](NC(=O)OCc1ccccc1)C(=O)O 2178319871 FNKDPLNHECWMSX-YRYLYKBFSA-N 447.285 2.958 0 1 IFAF Cc1c(S(=O)(=O)Nc2ccc(C(N)=O)cc2S(C)(=O)=O)sc2ccc(F)cc12 13587581 ZTXDRKWUNUPNLZ-UHFFFAOYSA-N 442.515 2.652 0 1 IFAF CC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C)c1=O 13738720 QPCWIYWAIOFNGK-GOSISDBHSA-N 437.418 2.746 0 1 IFAF CS(=O)(=O)N1CCC(CN[C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72101727 RNCJRUNPCIGKIK-SFHVURJKSA-N 428.480 2.846 0 1 IFAF COc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N(CC3CC3)C23CN(S(C)(=O)=O)C3)cc1 95796802 SZNRLOSZMNIQEX-FYYLOGMGSA-N 442.581 2.546 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95854870 XZCLZSCKQUIJEK-WHSLLNHNSA-N 426.517 2.770 0 1 IFAF CC(C)Oc1ccc(Nc2nc(=O)n(CCN)c(=O)n2Cc2ccc(Cl)cc2)cc1F 145576843 SAZRRLWYPWSLHE-UHFFFAOYSA-N 447.898 2.735 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2 169294902 ZFIUKVORRNKVIP-SCTDSRPQSA-N 432.542 2.864 0 1 IFAF CC[C@H]1CNCCN1c1c(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)cnn1C 169699277 SZSQLJJHVZIVBP-NSHDSACASA-N 447.515 2.845 0 1 IFAF CN1CCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@H]2c2ccccc2)CC1 653720238 DURUDVYUSKKIKP-QFIPXVFZSA-N 430.508 2.718 0 1 IFAF COc1ccc2c(c1OC)[C@@](C)(c1cc(C(=O)O)no1)N(C(=O)c1ccccc1N)CC2 963157263 JUXLILMYHQKOJN-HSZRJFAPSA-N 437.452 2.934 0 1 IFAF CC(C)N=c1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2[nH]1 1857590309 XOHUFAXSTJMQRB-UHFFFAOYSA-N 438.601 2.503 0 1 IFAF O=C(COc1ccccc1)NC[C@@H]1O[C@H](Cc2cc(-c3cccc(O)c3)on2)CC[C@H]1O 2356307561 CGHPXHNNOFSALZ-XJUOHMSHSA-N 438.480 2.693 0 1 IFAF CO[C@@H]1CO[C@H](Oc2cccc(CCCCCCCCCCC(=O)O)c2N)[C@@H](O)[C@@H]1O 2356411310 LLMFZOVGNJJJID-TWHAJKEOSA-N 439.549 2.879 0 1 IFAF COCCN(C(=O)CNC(=O)c1cccs1)[C@@H](C(=O)NC1CCCCC1)c1ccco1 4411406 IIMGCPITPNFTHB-HXUWFJFHSA-N 447.557 2.736 0 3 IFAF COc1cc([C@@H]2[C@H](O)N(C)C(=O)[C@@]23CCCN3C)c(Br)cc1Br 5822290 XPXNSHHFRHGAHC-IJEWVQPXSA-N 448.155 2.559 0 1 IFAF biogenic NS(=O)(=O)c1cc(NCCNC[C@@H](O)COc2cccc3ccccc23)ccc1Cl 13861217 NUPOPPYKLMMBNH-QGZVFWFLSA-N 449.960 2.582 0 1 IFAF C[C@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCN 82070719 YNDUFUOJVIDVKB-QMMMGPOBSA-N 439.312 2.999 0 1 IFAF O[C@@](Cc1cn(Cc2cccc(Cl)c2)nn1)(Cn1cncn1)c1ccc(F)cc1F 84617291 QYMZAZKGXRJXGY-FQEVSTJZSA-N 430.846 2.980 0 1 IFAF C[C@@]1(O)CCC[C@@H]2c3c(cc4oc(CO)c(CCO)c(=O)c4c3OC3CCCC3)O[C@@H]21 85594427 RIRYOHBUQCGXCU-ZNZBMKLDSA-N 430.497 2.921 0 1 IFAF biogenic,in-vitro Cc1ccc(N2CCOCC2)c(N2CCN(Cc3ccc(F)cc3Cl)C(=O)C2=O)c1 95565320 COVSMBICXOBRQC-UHFFFAOYSA-N 431.895 3.000 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95715239 MESVOQYCHQLEES-ZOCZFRKYSA-N 436.574 2.501 0 1 IFAF CC[C@@H](C)NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)C1 103712422 XUVDRLNSIDTRLT-JFIYKMOQSA-N 447.601 2.690 0 1 IFAF CCC(CC)(NC(=O)c1ccc(C(F)(F)F)c(OCC2CCOCC2)n1)C(=O)NC 143466110 GGTIETYXENLZJP-UHFFFAOYSA-N 431.455 2.940 0 1 IFAF CC1=C(c2ccc3[nH]c(-c4cccnc4S(=O)(=O)C(F)(F)F)nc3c2)NNC(=O)C1 587127319 QJPISNFHWFCORW-UHFFFAOYSA-N 437.403 2.674 0 1 IFAF Cn1nnc(Br)c1[C@@H]1N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963173093 FEJHUXDOONNXGC-NXEZZACHSA-N 439.619 2.938 0 1 IFAF OC[C@H]1[C@H](Cc2ccnc(-c3cccnc3)n2)[C@H](NCc2ccc(F)c(F)c2)C[C@H]1O 2356288965 NJLSXEJEQOWJRM-MOXQZVSFSA-N 426.467 2.507 0 1 IFAF O=C(O)C1=C[C@H](O)[C@@H](O)[C@@H](Oc2c(-c3ccccc3)cc(O)c(-c3ccccc3)c2O)O1 2356438859 VRZBVQFMJSCRPH-WPSZSDGUSA-N 436.416 2.857 0 1 IFAF COc1cc2c(c(OC)c1O)-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@](C)(O)C2 2356727096 GQZMODZDCJYYSH-GOTSBHOMSA-N 434.485 2.703 0 1 IFAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)[C@H](CC(=O)NC2CC2)C1 61923569 IDGCGFVYRFHCIN-SFHVURJKSA-N 427.545 2.855 0 3 IFAF CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)Nc3cccc(F)c3)cc2C[C@H]1C 251734303 KLRBJWHLBIVOQP-SZNDQCEHSA-N 445.516 2.915 0 3 IFAF C[C@H]1C[C@@H](C)CN(CCCNC(=O)Cn2cnc3onc(-c4ccc(F)cc4)c3c2=O)C1 20574330 SGYFSWGDKIJNOE-IYBDPMFKSA-N 441.507 2.675 0 1 IFAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCN(c2ccccn2)CC1)Nc1ccsc1 43527446 GOVXHNZQNSCERO-SVFBPWRDSA-N 440.617 2.797 0 1 IFAF biogenic CCN(CC)c1nc2c(S(=O)(=O)c3ccccc3)nnn2c2cc3c(cc12)OCCO3 49036658 LHRQFTSJHQNASV-UHFFFAOYSA-N 439.497 2.728 0 1 IFAF CCc1c(C(=O)c2cc(C)cc(C)c2)n(COCc2ccc(F)cc2)c(=O)n(O)c1=O 71296828 BFIHHAHRELSFNV-UHFFFAOYSA-N 426.444 2.971 0 1 IFAF O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@@H]2CCCC[C@H]2N3)c1 82205875 NKPHDHGFJSSRRP-RTBURBONSA-N 447.495 2.673 0 1 IFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95713207 SKHAORVCGMNVMQ-XFQAVAEZSA-N 443.519 2.976 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCCCC3)O[C@H]1CO2 95888441 DEUDVIDKDIWUGK-DSKINZAPSA-N 443.544 2.818 0 1 IFAF CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)nc2)CC1 100084995 ZCUWIHNRROSHME-STZFKDTASA-N 429.480 2.816 0 1 IFAF Cn1cnc(S(=O)(=O)N2C[C@H]3CC[C@@H](NC(=O)c4ccc(Cl)c(Cl)c4)[C@@H]3C2)c1 169313649 LRIPUEDJVVDPKW-XJKCOSOUSA-N 443.356 2.556 0 1 IFAF C[C@H](Nc1ncnc(N)c1-c1ccc(N)nc1)c1nn2cccc2c(=O)n1-c1ccccc1 208995294 RWUMXFQUVOPZPI-AWEZNQCLSA-N 439.483 2.675 0 1 IFAF CO[C@H]1CCN(c2nccc(Nc3cc4c(cn3)nc(CO)n4C(C)C)n2)CC1(F)F 222744258 PXBGUQFPFOVMDS-HNNXBMFYSA-N 433.463 2.899 0 1 IFAF CCOC(=O)Nc1ccc(C(=O)NCc2nc3ccc(S(=O)(=O)CC)cc3[nH]2)cc1 587228211 IZWJBYPGNCQYCL-UHFFFAOYSA-N 430.486 2.855 0 1 IFAF O=C(c1ccccc1)c1no[n+]([O-])c1[C@]1(c2ccccc2)NCCc2nc3ccccn3c21 962981953 IKSGSAZENYUINA-RUZDIDTESA-N 437.459 2.624 0 1 IFAF COc1cc(CN(C)[C@@H](C)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CNC1=O 1772587579 ZTWLJZKOXNVMNO-INIZCTEOSA-N 439.512 2.754 0 1 IFAF CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(-c4nccs4)c3c2F)C1 25963508 MAVIDMIMQVTJOW-NSHDSACASA-N 434.468 2.859 0 1 IFAF COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1ccccc1 58632964 GTKIJKRXGXRCQI-DXIQSLLYSA-N 442.537 2.755 0 1 IFAF CC(C)(C)OC(=O)N1CCN(c2ncc(OCc3ccc(S(C)(=O)=O)cc3)cn2)CC1 84732511 IUCMLAGMPMOAKS-UHFFFAOYSA-N 448.545 2.516 0 1 IFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3C)CC2)cc1 84741419 FDPHLPHLATXLCE-UHFFFAOYSA-N 443.525 2.763 0 1 IFAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95661527 WMVSASBZASSCOR-IPMKNSEASA-N 432.908 2.585 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O 95711513 RACODSLPTPSRLF-VWKPWSFCSA-N 436.549 2.823 0 1 IFAF COc1ccnc(-c2ccnc(Nc3ccc4c(c3)C[C@@H](C(=O)N3CCN(C)CC3)C4)n2)c1 144244766 MQBSIHNBWNMYQG-IBGZPJMESA-N 444.539 2.780 0 1 IFAF CC(C)n1cc([C@@H](O)[C@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)cn1 148332543 FMLUIVZIXGFWRC-JTSKRJEESA-N 437.548 2.589 0 1 IFAF CCCc1c(O)ccc2c1O[C@@H](c1c(N3CCOCC3)nc3ccccn3c1=O)CC2=O 587483448 MJDZXNAXRSMTQI-LJQANCHMSA-N 435.480 2.896 0 1 IFAF CCOC(=O)[C@@H]1CCC(=O)[C@H]([C@@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3cc(F)ccc32)C1 962904155 BYTQAXDXNSQRFA-CPJUZPBHSA-N 431.382 2.731 0 1 IFAF Cc1cc2c(cc1O)[C@H](c1ccccc1OCCCCN1CCOCC1)N[C@H](C(=O)O)C2 963487787 DJBJOJIVVPSTDQ-URXFXBBRSA-N 440.540 2.880 0 1 IFAF CNC(=O)C[C@H]1COc2cc(Cl)cc(C)c2N1C(=O)c1ccc2c(c1)NC(=O)CO2 1857573012 MSVOAIOAPRWHCG-AWEZNQCLSA-N 429.860 2.523 0 1 IFAF COC(=O)[C@@H]1C[C@@]23CCCN4CC[C@@]5(c6ccc(O)c(OC)c6N(C(=O)OC)[C@@]15CC2)[C@H]43 2356631987 UTIOUQOTYHBCTG-LQESHACNSA-N 442.512 2.805 0 1 IFAF CC[C@H](c1nnnn1-c1ccc(OC)cc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 95566491 NTVFAWKMTKCBAH-OAQYLSRUSA-N 447.543 2.551 0 3 IFAF COC(=O)[C@H]1[C@@H](c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2C[C@H]1CO)OCO3 14963106 MXGHOMGUPJFHLU-SZFUDVHCSA-N 430.453 2.527 0 1 IFAF biogenic CCOCCCNC(=O)[C@@H](C(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15959095 CDEQZKAYFLILLN-DVECYGJZSA-N 440.544 2.771 0 1 IFAF biogenic CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(-n4cnnn4)cc3)sc12 53312902 MUHRVLKUZLOTCU-UHFFFAOYSA-N 437.485 2.906 0 1 IFAF CN(C)CCCCOC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081517 SQRNTVRMUYXLQM-KRWDZBQOSA-N 443.500 2.808 0 1 IFAF COc1cc(-c2nc3ccc(NS(=O)(=O)c4ccco4)cn3n2)cc(OC)c1OC 82082018 COSDFWGDEFPDTD-UHFFFAOYSA-N 430.442 2.816 0 1 IFAF COc1cc2nc(N3CCN(C(=O)/C=C/c4ccccc4C)CC3)nc(N)c2cc1OC 84556469 BBTURCSVIVMOTJ-CMDGGOBGSA-N 433.512 2.900 0 1 IFAF Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2cccc(F)c2)[C@H](N)CC3)c1 88260844 IOCKKSQPNZXNKA-LEWJYISDSA-N 428.533 2.638 0 1 IFAF Cn1cc(-c2cnc3oc4c(-c5cnn(C)c5)nc(=O)n(CC[C@@H]5CCCO5)c4c3c2)cn1 96907425 HKMAYQXCIOLGBJ-KRWDZBQOSA-N 445.483 2.908 0 1 IFAF C[C@@]1(C(=O)Nc2ncccn2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 143248541 LYBNTOXQPIAWNO-QFIPXVFZSA-N 444.503 2.861 0 1 IFAF CCN(c1cccc(C(=O)NC[C@H](O)CN2CCc3ccccc3C2)c1)C1CCOCC1 217060119 RFZKJYGESZJFLV-VWLOTQADSA-N 437.584 2.841 0 1 IFAF O=C([C@H]1CN(c2ccc3[nH]c(-c4cccc(C(F)(F)F)n4)nc3n2)CCO1)N1CCCC1 221405225 CJDYVJJLPNCNMB-OAHLLOKOSA-N 446.433 2.866 0 1 IFAF Cc1c(Br)cnc2[nH]c(COc3ccc(S(=O)(=O)N(C)C)cc3)nc12 586932239 XEVGATSAPLNDFB-UHFFFAOYSA-N 425.308 2.858 0 1 IFAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1 586941496 UIXBULLXEMYWCD-NTEUORMPSA-N 425.558 2.713 0 1 IFAF COc1cc2c3c(c1)OC1(c4c(O)ccc(N)c4C(=O)c4c(N)ccc(O)c41)[C@@H](C2)C3=O 587431945 IJMKTHGHKFRIRO-NSHDSACASA-N 430.416 2.506 0 1 IFAF Cc1cc(-c2ccc(C(F)(F)F)cn2)[nH]c1C(=O)N[C@H](CN)c1ncc(CO)s1 1857565147 BILBXEUAJZPBIW-CQSZACIVSA-N 425.436 2.783 0 1 IFAF C[C@@](O)(CNC(=O)[C@@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1)C1CC1 1857751408 YZIQRCMGQCJPAB-UKILVPOCSA-N 432.524 2.917 0 1 IFAF CC1=C[C@H](CNC(=O)c2ccncc2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356357744 VJYCJOMHMGSEEK-ZRBLBEILSA-N 442.604 2.505 0 1 IFAF Cc1ccc(C)c(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)c1 13151098 ZMGUEDVOTHJWED-KRWDZBQOSA-N 444.557 2.807 0 3 IFAF COc1ccc(-c2noc(-c3ccc(OC)cc3OC)c2C(=O)NCCOCCO)cc1 2484865 OIMDQRVNUNTGJT-UHFFFAOYSA-N 442.468 2.773 0 1 IFAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)cc1 4054892 XGDFSPBSMFFSBX-TZIWHRDSSA-N 432.904 2.956 0 1 IFAF Cc1csc(SCC(=O)N2CCC(n3nccc3NC(=O)[C@H]3CCOC3)CC2)n1 12091706 OGCCWIZBANYXAC-AWEZNQCLSA-N 435.575 2.579 0 1 IFAF CN1CCN(CNC(=O)c2n[nH]c3c2C[C@H]2[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]32C)CC1 28528604 RKHKHZBNBPXUKB-JCISHKRCSA-N 449.599 2.620 0 1 IFAF CC(C)(Oc1cccc(Cl)c1)C(=O)NC1[C@H]2CC3C[C@@H]1CC(S(N)(=O)=O)(C3)C2 28883372 ZZXWSNKEDMSRRS-SQBWKFEKSA-N 426.966 2.849 0 1 IFAF COc1ccc(NC(=O)C[C@H]2CCc3cc(Br)cc4[nH]c(=O)c(=O)n2c34)cc1 29327363 ZMQKGIWFNQBKSX-CQSZACIVSA-N 444.285 2.977 0 1 IFAF COCCOc1cc2nc(-c3cc(F)ccc3O)nc(N[C@H]3CCNC3)c2cc1OC 66113734 YGSLRVBZRCPLON-AWEZNQCLSA-N 428.464 2.949 0 1 IFAF CN(C)C(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1 95797064 XPKHBHSMJCFLDQ-HFSMHLIXSA-N 443.544 2.674 0 1 IFAF O=C(Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@H]1O2)C1CCC1 95899501 PRYLYKQBYRUEPT-LHWDRQQYSA-N 428.529 2.822 0 1 IFAF O=C(c1ccc(C(=O)N2CCC([C@H]3CCCN3)CC2)cc1)N1CCC([C@@H]2CCCN2)CC1 96284336 HTEPOQOWHCXEIX-PSWAGMNNSA-N 438.616 2.895 0 1 IFAF COc1ccc(-c2nc3c(c(Nc4ccc(CC(=O)O)cc4)n2)S(=O)(=O)CCC3)cn1 103259175 HNPBNUWUHPFWNZ-UHFFFAOYSA-N 440.481 2.638 0 1 IFAF CCc1c(C)nc(N2C[C@@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@H]3C2)nc1C 116823740 HRLIIUMRPCWKPW-ROUUACIJSA-N 431.544 2.660 0 1 IFAF O=C(c1nc2ccccc2[nH]1)N1CC(c2nc3ccccc3nc2N2CCC(O)CC2)C1 140124604 MZPUHVVCBQJUMY-UHFFFAOYSA-N 428.496 2.707 0 1 IFAF CO[C@@H](C)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 169697072 ROGRQIGZHYODFP-SLFFLAALSA-N 430.593 2.629 0 1 IFAF NCCCCN(CCCNC(=O)/C=C/c1ccc(O)cc1)C(=O)/C=C\c1ccc(O)cc1 238785416 SFMLRCDOOPCKCM-YVKOIJOCSA-N 437.540 2.898 0 1 IFAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2cnc3ccccc3n2)C1 1772587514 UBHPYPLWXJWXMI-CQSZACIVSA-N 447.499 2.651 0 1 IFAF Cc1ccccc1N1CCN(C(=O)[C@H](C)S(=O)(=O)c2ccc(C(F)(F)F)cn2)CC1 1857591793 MVIBQYZAWQHOPF-HNNXBMFYSA-N 441.475 2.920 0 1 IFAF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]23OC(=O)C=C[C@H](O)[C@H](O)[C@@H](C)C1 2356671553 CTCWWHNYPVOMQP-DHXVEYOQSA-N 431.573 2.905 0 1 IFAF CC(C)=CCc1c(O)ccc2c1NC(=O)[C@@]21C[C@@]23NC(=O)[C@@]4(CCCN4C2=O)C[C@H]3C1(C)C 2356861245 UGWPARBFCQBZRT-WYEKNWBOSA-N 449.551 2.770 0 1 IFAF CCCCn1nnnc1[C@@H](CCSC)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72123168 IIFAIEOXXPLXDZ-LJQANCHMSA-N 443.621 2.696 0 3 IFAF CC(C)C1=C2[C@H]3CC=C(CO)[C@H]4O[C@@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1 15203083 DMPGFSQMXITJPT-RSZJRCNASA-N 434.573 2.709 0 1 IFAF endogenous,in-man O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1CCCN1S(=O)(=O)Cc1ccccc1 28895328 KYEOZLCVRPZPOT-QHCPKHFHSA-N 441.597 2.762 0 1 IFAF N[C@H](C(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1 43013393 VQTDLKUNWPJQBR-UPVQGACJSA-N 435.524 2.603 0 1 IFAF CNC(=O)CN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccc(F)cc3)sc12 53243983 DAXCTLWNTAQWQH-UHFFFAOYSA-N 430.461 2.795 0 1 IFAF O=c1[nH]c(CO)nc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc12 72124944 HFQAKFBCTZKMKE-UHFFFAOYSA-N 426.420 2.939 0 1 IFAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c3ccco3)C2)c1 82213781 CSJXGQWOXZTLJL-HLAWJBBLSA-N 444.528 2.611 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C2=O 95688438 HCBZRBWAINIAIP-WHSLLNHNSA-N 433.549 2.778 0 1 IFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C 95711519 RACODSLPTPSRLF-ZOCZFRKYSA-N 436.549 2.823 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)CC1CC1 95834558 MULGLWHDMXCJTJ-MRUHUIDDSA-N 429.561 2.597 0 1 IFAF O=C(NCCO)Nc1ccc(-c2nc(N3C[C@H]4CC[C@H](C3)O4)c3sccc3n2)cc1 101306802 VTZPAZFULIFFPW-HZPDHXFCSA-N 425.514 2.840 0 1 IFAF CC[C@](C)(CNC(=O)c1ccc(NC(=O)N2Cc3cccnc3C2)cc1)N1CCOCC1 166614611 IGGLFYBXBUXAIN-XMMPIXPASA-N 437.544 2.860 0 1 IFAF CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2C)CCCC3)cc1 214189457 RFBRRXRFMKJCAK-RTJMFUJLSA-N 426.553 2.542 0 1 IFAF CC[C@@H](Oc1ccccc1F)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587154275 BKFPAYNESRUBFC-HXUWFJFHSA-N 426.492 2.982 0 1 IFAF O=C(NCc1ccc(F)cc1F)c1c(O)c2ccc(N3CCCCC3)nc2n(O)c1=O 1772599623 UEQLRVYQJXUPOE-UHFFFAOYSA-N 430.411 2.538 0 1 IFAF O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1C[C@@H]2C[C@H]1CN2c1ccc(F)cc1 1857579781 CHLBNXPPNHVPGO-PMACEKPBSA-N 445.516 2.522 0 1 IFAF CS(=O)(=O)c1ccc(-c2cc(N3CCOCC3)nc3c(-c4cc[nH]n4)nccc23)cc1 1911577855 FAZDIAPBCWLARY-UHFFFAOYSA-N 435.509 2.927 0 1 IFAF O=C1C[C@H]2CCN(S(=O)(=O)c3ccccc3)C[C@@H]2CCN1Cc1ccc2c(c1)OCO2 2356863598 URROGHGNLPEACW-MOPGFXCFSA-N 442.537 2.865 0 1 IFAF CCOC(=O)[C@@H]1CCCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)C1 4038653 VTQDQJSYKJCEBI-MRXNPFEDSA-N 439.512 2.555 0 1 IFAF C[C@@H](O)CNC(=O)[C@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 4612176 JPNNXLAJHOBLGB-LSTHTHJFSA-N 428.529 2.874 0 1 IFAF C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@@H]2O 5551693 XZIWCGKVUXCSPI-FHBDETSZSA-N 432.513 2.698 0 1 IFAF biogenic CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)cc1 6142764 IYAZMFOEKBYHFM-FOIQADDNSA-N 442.603 2.854 0 1 IFAF CN1CCN(c2ccc(S(=O)(=O)N(Cc3c[nH]cn3)CC3CCCCC3)cc2)CC1 26651005 RWVUVNXCQQCGST-UHFFFAOYSA-N 431.606 2.933 0 1 IFAF COc1cc(N)c(Br)cc1C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1 29213036 PJQUWSVFXOLCMD-HNNXBMFYSA-N 434.334 2.671 0 1 IFAF O[C@@H]1CS[C@@H](Cn2cnc3c(NCc4cccc(Cl)c4)nc(Cl)nc32)[C@@H]1O 64237839 DWLSWPWAMDOVHC-MBNYWOFBSA-N 426.329 2.582 0 1 IFAF O[C@@]1(c2ccccn2)CCCN(c2nnc(N3CCC(N4CCCCC4)CC3)s2)C1 84651868 GJPYKVNDRRCAEC-QFIPXVFZSA-N 428.606 2.876 0 1 IFAF COc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)c5ccccn5)C[C@@H]34)cc2)cc1 95871505 PXAZJLNLUTYWKB-SONWIMMPSA-N 443.503 2.569 0 1 IFAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(Cl)cc3)=NO[C@H]2c2ccoc2)CC1 104199950 CDLNDEMOYNPOHL-CTNGQTDRSA-N 430.936 2.779 0 1 IFAF CN1CCN(c2cnc3c(NCCc4ccncc4)nc(-c4ccccc4)nc3n2)CC1 142885469 MYEZTUZOCGCWCZ-UHFFFAOYSA-N 426.528 2.888 0 1 IFAF C#CCCCn1c(Sc2cccc(OCCCC(=O)NO)c2)nc2c(N)ncnc21 149728086 ZEXJDUMCMURVLA-UHFFFAOYSA-N 426.502 2.638 0 1 IFAF O=C(c1ncc(Cl)cc1-n1nccn1)N1[C@H]2CC[C@H]1[C@@H](COc1ccc(F)cn1)C2 226086386 LJOHUDXUPZCHMD-KCXAZCMYSA-N 428.855 2.922 0 1 IFAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CCC(C(C)(C)O)CC2)CC1 261124131 JYLPMNDFBHSHCU-SAABIXHNSA-N 449.621 2.766 0 1 IFAF Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)c(F)c2)cn1 473133679 ARXNYUWFHDFBSN-UNMCSNQZSA-N 449.486 2.504 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc4nc(C)ccc4c3[nH]2)[C@H](C)O)cc1 586935527 LLPIXPCEULRUNG-ORAYPTAESA-N 426.498 2.829 0 1 IFAF COc1cc2c3c(c1)O[C@]1(C(=O)Nc4c(I)cccc41)[C@@H](C2)C3=O 587429429 VEGTVFNSAOXXAI-VOJFVSQTSA-N 433.201 2.895 0 1 IFAF CCS(=O)(=O)N1CCC[C@@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)C1 587662150 VKIQDVYWFOKKMH-MRXNPFEDSA-N 443.500 2.905 0 1 IFAF CC[C@@H](C)OC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccc(OC)cc3)C(=O)N12 1857557341 VFDXDCTVNFIPOP-CFCCAZDESA-N 432.542 2.643 0 1 IFAF CCCCNC(=O)NC1CCN(CCOC(=O)c2cc(Cl)c(N)cc2OC)CC1 1857747401 BXUZHUSTJPYAMG-UHFFFAOYSA-N 426.945 2.651 0 1 IFAF O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)cc1 1857750706 JLGLXTIRSQRCMD-UHFFFAOYSA-N 431.474 2.543 0 1 IFAF C/C(=C\COc1ccc(CCNC(=O)c2ccccc2)cc1)[C@@H](O)C[C@@H](O)C(C)(C)O 13307403 GDCAKUNBXRNADM-VNFFVMOQSA-N 427.541 2.867 0 1 IFAF endogenous,in-man Cc1oc(-c2ccccc2)nc1CCN1[C@]2(CC(O)=NC2=O)c2ccccc2S1(=O)=O 27524078 WVDZEIYQUZYZPK-JOCHJYFZSA-N 437.477 2.979 0 1 IFAF COc1cc(Nc2nc(N[C@H]3CCCCC[C@H]3N)n3ccnc3c2C(N)=O)cc(OC)c1 40899695 XBSJTNRILPXSKD-SJORKVTESA-N 439.520 2.661 0 1 IFAF CCCCNc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCC)O[C@H]2[C@@]1(C)F 66259667 UKCIEZPTUUUZBH-MMVPDAFWSA-N 444.404 2.806 0 1 IFAF COCCCNc1ncc(C(=O)NCC2CC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143683 AJJVTUJBXJNPHQ-UHFFFAOYSA-N 430.505 2.758 0 1 IFAF CCCCOCCCNC(=O)[C@@H]1C[C@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82210182 VNPJOCIKUXKOFX-UNMCSNQZSA-N 446.592 2.980 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95688437 HCBZRBWAINIAIP-ZOCZFRKYSA-N 433.549 2.778 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(C)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95714898 AUJCMPLCUJFKAI-HOIFWPIMSA-N 425.529 2.755 0 1 IFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@H]1c1ccccc1OCc1c(C)no[n+]1[O-] 100049378 BNQZMULJQIFEOF-WENBPLFZSA-N 429.429 2.617 0 1 IFAF CC[C@@H](C)[C@H]1C(=O)[C@@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1 139659376 WUQBLMPADJJIFK-CCKFTAQKSA-N 425.510 2.842 0 1 IFAF CN1CCC[C@H]1CCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2[nH]ccc12 146406966 VVWUWZIRAUGLMS-HNNXBMFYSA-N 429.542 2.800 0 1 IFAF COc1ccc(C(=O)N2C[C@@H]3CN(c4nc(C)cc(C)n4)C[C@H]3C2)c(-c2ncccn2)c1 167123275 DZNAVJDHQCRPQG-QZTJIDSGSA-N 430.512 2.767 0 1 IFAF COc1ccc2c(c1OCCF)CN(c1ncnn3c(C)nc([C@@H]4CCOC4)c13)CC2 169711806 IWNMKIFAVMHTRY-MRXNPFEDSA-N 427.480 2.856 0 1 IFAF CNC[C@@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1 204159686 LCWWFMHHNQAPDZ-LJQANCHMSA-N 448.527 2.766 0 1 IFAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586936458 NCBTWVOXRQXGNV-HNNXBMFYSA-N 441.556 2.582 0 1 IFAF C[C@@]1(c2ccc(S(=O)(=O)NCC(=O)O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587534318 YPGARGWDBFTGCY-QFIPXVFZSA-N 429.494 2.809 0 1 IFAF CCOC(=O)[C@@H]1C[C@@H]2c3cc4c(O)nc(O)nc4nc3CC[C@@H]2CN1C(=O)OC(C)(C)C 587558388 RNCSNDPXMGELKL-WQGACYEGSA-N 444.488 2.655 0 1 IFAF O=C(O)[C@H]1[C@H](c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)[C@H]1C(=O)O 587970418 GYAYLTVANJGMEE-QKDCVEJESA-N 435.845 2.516 0 1 IFAF CC(=O)C[C@@]1(c2c(C)nn(-c3ccccc3)c2O)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963547213 AAENLXXSMWSEKW-YADARESESA-N 435.480 2.722 0 1 IFAF CCOC(=O)[C@@H]1CN(CCn2c(O)nc3ccccc3c2=O)CC[C@H]1c1ccc(F)cc1 1857645296 ZYKGPZCLGUYTEM-AZUAARDMSA-N 439.487 2.910 0 1 IFAF Cn1c([C@H](CCCNC(=N)CF)NC(=O)c2cccc3c2C(=O)NC3)nc2ccccc21 1857758946 CHPVRACBRZIQQU-KRWDZBQOSA-N 436.491 2.604 0 1 IFAF COc1ccc(OC)c2c1C[C@@H]([C@H]1c3c(OC)ccc(OC)c3C[C@@H](CO)N1C)N[C@H]2C 28641618 SYSNFCYLTBWMFO-KRKZIPSHSA-N 442.556 2.886 0 1 IFAF O=C1[C@@H](NS(=O)(=O)c2ccc3c(Cl)c[nH]c3c2)CCN1c1ccc2c(c1)CCNC2 36520924 WGEPQVBODKJRQI-IBGZPJMESA-N 444.944 2.551 0 1 IFAF CC[C@@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1ccco1 82213772 MDVNJRWDPPNTBH-RCOXNQKVSA-N 444.528 2.611 0 1 IFAF COc1ccccc1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO 95676170 WADXMENNSPGANR-DCZASFAJSA-N 439.512 2.769 0 1 IFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)NCC31CN(C(=O)Nc2ccc(F)cc2F)C1 95796625 CDZHALMAZFHOTE-GOSISDBHSA-N 428.439 2.877 0 1 IFAF CNC(=O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2 96271612 ZOUTXIIJDDJYDB-SFHVURJKSA-N 446.931 2.615 0 1 IFAF COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CCN(C(=O)c3ccccc3)CC1)=N2 101765366 VQRGLTXANHUCFD-PMERELPUSA-N 428.514 2.620 0 1 IFAF CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)n(C)n3)nc21 116403405 DECMNAIMXFYLFZ-UHFFFAOYSA-N 433.520 2.890 0 1 IFAF CC(C)(C)OC(=O)N1CCC[C@@H](COc2cc(F)c(C(=O)NS(C)(=O)=O)cc2F)C1 207148337 QDKUSXNQAGPGFF-GFCCVEGCSA-N 448.488 2.680 0 1 IFAF Cn1cnc(S(=O)(=O)N2C[C@@H]3CC[C@H](NC(=O)c4ccc(Cl)cc4Cl)[C@H]3C2)c1 261121897 JQITVZJQQZTOCV-PJODQICGSA-N 443.356 2.556 0 1 IFAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1cc(F)c(Br)cc1F 587943865 QOMJGSGNWMEHFD-UHFFFAOYSA-N 434.189 2.789 0 1 IFAF Nc1ncc(-c2cc(N3CC[C@]4(CCOC4)C3)nc(N3CC4CC3C4)n2)cc1OC(F)F 653667583 YGCGQOYIMWPKMX-IAQXUPPSSA-N 444.486 2.938 0 1 IFAF CC(C)(C)c1cnn(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)COC4)cc2)c1 1857584980 XYQFHWKKJDYXNV-UHFFFAOYSA-N 431.500 2.996 0 1 IFAF COc1cc([C@@H]2c3cc4c(c(O)c3[C@H](OC)[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC 2356521101 JVOKCQZLVJRYCS-QQRWZLOUSA-N 444.436 2.769 0 1 IFAF Cc1ccc(CNC(=O)c2cncc(NS(=O)(=O)c3ccc4c(c3)OCCO4)c2)cc1 21748729 DNULXYFDMLUVIY-UHFFFAOYSA-N 439.493 2.892 0 1 IFAF CCO/C(O)=C1\C(COCCN)=NC(C)=C(C(=O)OC)[C@@H]1c1cccc(-n2ccnc2)c1 26744153 SMAQHJDHWDHPFY-SSRRSSPNSA-N 440.500 2.639 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95716992 VFCWJKASGFIUHM-YTKHSIDWSA-N 437.540 2.950 0 1 IFAF CCCNC(=O)[C@H]1[C@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCC 95879390 PQRAXJSGUHMNBZ-AIXFQORNSA-N 435.568 2.919 0 1 IFAF C/C=C(\C)[C@@H]1CC[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1C(=O)[C@H]1C(=O)N[C@H](C[C@@](C)(O)C(=O)O)C1=O 169721110 DKNBWAFULNYPTO-LJYFZCNWSA-N 447.572 2.756 0 1 IFAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 195121260 HHOJHFKKQUQMQF-YKCBXCCJSA-N 449.473 2.956 0 1 IFAF CCCc1c(O)ccc2c1O[C@@](C)(c1cccc(S(=O)(=O)NCC(=O)O)c1)CC2=O 587483940 GOYHVHZPFDORON-OAQYLSRUSA-N 433.482 2.588 0 1 IFAF CC[C@]1(c2c[nH]c(C(=O)NCCCN3CCOCC3)c2)NCCc2cc(C)c(F)cc21 962378863 UWYYURYOKDCQRP-XMMPIXPASA-N 428.552 2.714 0 1 IFAF COc1n[nH]c2cc(NC(=O)N[C@@H](c3ccccc3)C(C)(C)O)nc(-c3nnc(C)o3)c12 1772588775 JVNLSJQXXSFNFM-KRWDZBQOSA-N 437.460 2.959 0 1 IFAF CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)N[C@@H](C)C(=O)O 1857606058 SWKZFPYMWBUSFE-CNRGFGOASA-N 425.570 2.675 0 1 IFAF CCS(=O)(=O)C1=CC(=NC(=O)C2=C/C(=C3/C=CC=CN3)Nc3ccccc32)C(=O)C=C1 38160682 ATAPAJCIQWKNRS-XUXODTSSSA-N 433.489 2.805 0 3 IFAF Cc1cc(-c2ccc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c(O)c2)on1 43070245 VVMKOAPRHJQACJ-MRXNPFEDSA-N 433.464 2.911 0 1 IFAF Cn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4cccs4)cc3)nc21 45338421 CAAMXUUCNDCFFK-UHFFFAOYSA-N 436.501 2.967 0 1 IFAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C(=O)N2CCCNCC2)C(C)C)cs1 82070231 SVVPUGOPRVRSMX-IBGZPJMESA-N 430.574 2.785 0 1 IFAF O=C(NCC[C@H]1CC[C@H](NC(=O)c2cccnc2)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95663520 WMVSASBZASSCOR-CEXWTWQISA-N 432.908 2.585 0 1 IFAF O=C(C[C@H]1C[C@@H]2CC[C@@H]1C2)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1 101902628 GGKABHOAJIXOMF-VTRMHMOVSA-N 427.545 2.655 0 1 IFAF C=CC(=O)Nc1ccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)cc1 205281009 YXACXIGVXNTPOC-UHFFFAOYSA-N 434.504 2.920 0 1 IFAF in-vitro CC[C@H](O)[C@H](O)C/C=C\C/C=C\CCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O 238761454 SGWBJJCEIJQCHD-KRBAPCGFSA-N 440.581 2.576 0 1 IFAF O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)(O)O)[C@@H]2CCCN2[C@H]1c1ccccc1 261149945 OQBSZZRWZJKHLZ-MHTWAQMVSA-N 430.441 2.864 0 1 IFAF O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)(O)O)[C@H]2CCCN2[C@H]1c1ccccc1 261149948 OQBSZZRWZJKHLZ-NCYKPQTJSA-N 430.441 2.864 0 1 IFAF CN(C)S(=O)(=O)c1ccc2nc(CN(C[C@@H]3CCCO3)C(=O)OC(C)(C)C)[nH]c2c1 587197681 SKEDBIYECFCYNY-AWEZNQCLSA-N 438.550 2.729 0 1 IFAF Cn1c(=O)n(C)c(=O)n(-c2c(-c3ccc4c(c3)CCC4)[nH]c3cc(Cl)c(F)cc23)c1=O 587631391 AXIQHCJKFAJODD-UHFFFAOYSA-N 440.862 2.664 0 1 IFAF CCOC(=O)Cc1[nH]c2c(C(=O)O)cccc2c1OCCN1C(=O)c2ccccc2C1=O 587638991 MDNAOVPFCRYZPG-UHFFFAOYSA-N 436.420 2.647 0 1 IFAF O=C1CCc2cc(S(=O)(=O)N[C@H](C(=O)Nc3nccs3)c3ccccc3)ccc2N1 618007258 QCZFFCBVCZYUQS-SFHVURJKSA-N 442.522 2.686 0 1 IFAF Cc1cccnc1[C@](O)(c1ccc(F)cc1)c1nc2ccc(C(=O)NC[C@@H](C)O)cc2n1C 1857579803 LHPMAQSABZZYGN-PUAOIOHZSA-N 448.498 2.811 0 1 IFAF CN1CC[C@@H](N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@H]3CCC(F)(F)C3)[nH]2)C1 1857653659 FKUYTXAMGGWNHC-NWDGAFQWSA-N 443.424 2.512 0 1 IFAF NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)[C@H](Cc3ccccc3)C2)cc1 1857750366 IUXSJCVNRIERFU-HSZRJFAPSA-N 449.576 2.903 0 1 IFAF O=C1C[C@@H](c2ccc(O)cc2)NCCCN(C(=O)C=Cc2ccc(O)cc2)CCCCN1 2356410082 APTGQAOJVZBXPO-QHCPKHFHSA-N 437.540 2.961 0 1 IFAF CC[C@@H]1CN2[C@H](C(=O)O)Cc3c([nH]c4ccccc34)[C@@H]2C[C@H]1[C@H](COC(C)=O)C(=O)OC 2356551866 VBOBNXDCSBQRLE-PHUHYAAMSA-N 442.512 2.919 0 1 IFAF COc1ccccc1-c1ccnc(N[C@@H]2CO[C@@H]3[C@@H](NC(=O)Nc4ccccc4)CO[C@@H]23)n1 2356838004 LPGMZGKXVPEZTQ-XMGTWHOFSA-N 447.495 2.921 0 1 IFAF CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)CS[C@H]1c1ccc(O)c(OC)c1 6040791 KXOLTSWJLMEOTO-NRFANRHFSA-N 445.497 2.677 0 1 IFAF C[C@H](NC(=O)Cc1ccccc1O)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C 28110765 OFSPRPULKDVGOH-LPHOPBHVSA-N 426.513 2.509 0 1 IFAF COC(=O)c1c(O)cccc1O[C@@H](/C=C/c1cccc(-c2cc(C(=O)O)no2)c1)CO 38346992 JHAAKRKBUUYJTG-HVHJFMEUSA-N 425.393 2.985 0 1 IFAF COc1ccccc1N1CCN([C@@H](C)CN2C(=O)[C@H]3Nc4ccccc4[C@@H]3N(C)C2=O)CC1 58566710 UCBWPLMMPGNDKQ-RTFZILSDSA-N 449.555 2.635 0 1 IFAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CC1)C[C@H](C)[C@H](OC)CN(C)C2=O 95667058 VQXGITUCISALNO-GCKMJXCFSA-N 445.560 2.778 0 1 IFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C 95711509 RACODSLPTPSRLF-QYWGDWMGSA-N 436.549 2.823 0 1 IFAF CNC[C@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95848597 RKVKDUWOYQBGEN-RZQQEMMASA-N 426.517 2.770 0 1 IFAF Cn1c2c(c3ccc(OC4COC4)cc31)C(=O)c1ccc(OC[C@H](O)CO)cc1C2(C)C 114801938 YJOIDPIBUIBLBI-CQSZACIVSA-N 437.492 2.558 0 1 IFAF Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cccc(F)c4F)cs3)cccc2n(C)c1=O 117153877 JSZBSUKOUVVBGY-UHFFFAOYSA-N 442.447 2.820 0 1 IFAF CN(C)S(=O)(=O)N[C@H]1CC[C@H](CCN2CCC(c3cccc4c3OCO4)CC2)CC1 169697262 RWXAMLMBPWFLTN-IZAXUBKRSA-N 437.606 2.940 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@H](C)CC)N(C(=O)c2cccnc2SC)C1 299873946 AOTVBKOCQYJHFV-PSBWJHGTSA-N 437.606 2.727 0 1 IFAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(N)ncnc4[nH]2)cn3C2CC2)CC1 587173401 ZURGDNXKVKMMLU-UHFFFAOYSA-N 448.506 2.533 0 1 IFAF CCn1cc([C@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587766380 VSTNLOJPVMHZEI-WYRIXSBYSA-N 438.297 2.715 0 1 IFAF COC(=O)c1cc(OC)n(-c2ccc(N3CCN(C)CC3)c(Br)c2)c1OC 587938070 YRFQRADRKAPULD-UHFFFAOYSA-N 438.322 2.795 0 1 IFAF C[C@@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3CCCOCC3)n2)C1 653755676 NFFKMNVVPSXMLO-HXUWFJFHSA-N 438.454 2.887 0 1 IFAF COCC(=O)N[C@@H]1[C@@H](c2ccccc2)N(C(=O)Nc2ccc(OC)cc2)CC[C@]1(C)O 2356356025 XXEDEBYPUYCIRT-XPNTWCBSSA-N 427.501 2.556 0 1 IFAF CC(C)C[C@@H](CSCC(=O)O)NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 28018670 KRIKXFUPXOJMHX-IRXDYDNUSA-N 436.530 2.663 0 1 IFAF O=C(NCCCCN1CCN(c2cccc(OCCF)c2)CC1)c1ccc2nonc2c1 40863627 BCWFLMWROQYMGK-UHFFFAOYSA-N 441.507 2.903 0 1 IFAF CC(C)Oc1ccccc1N1CCN(CCCCn2nc(-n3ccnc3)ccc2=O)CC1 40949481 ILMAXPRFLXLJED-UHFFFAOYSA-N 436.560 2.819 0 1 IFAF in-vitro CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccncc3)nc2C(F)(F)F)cc1 49066968 JNSNNDRHMRMJDW-UHFFFAOYSA-N 447.417 2.845 0 1 IFAF COc1cc(CCC(=O)C[C@H](OC(C)=O)[C@H](O)Cc2ccc(O)c(OC)c2)ccc1O 85595870 ATXLJCIFXHBJMJ-OFNKIYASSA-N 432.469 2.542 0 1 IFAF biogenic,in-vitro CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@@H](C)CN(C(C)=O)[C@@H](C)CO2 95668374 AQNXNBUYRLAZPE-QYWGDWMGSA-N 448.564 2.571 0 1 IFAF CCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccncc1 95879949 XGXHPTZCWZOABN-IQFVJIFQSA-N 448.567 2.501 0 1 IFAF C[C@H](NC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2CCC(F)(F)F)c1ccccc1 95884618 LOVSINJIWNBKBE-NNPDCFOJSA-N 449.473 2.642 0 1 IFAF CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95892377 CVKUXGCCCXQKFR-IMFGXOCKSA-N 446.548 2.513 0 1 IFAF O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1 95900894 ZRCRXWGBTMXJDJ-RAKJYXHLSA-N 443.544 2.661 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nccc(-c5ccccc5)n4)[C@@H]3C2)c1 149742713 SNTVZAJHZVAGTG-AUSIDOKSSA-N 437.507 2.994 0 1 IFAF COc1ccc(Nc2nc(N[C@H]3CC[C@H](O)CC3)ncc2Br)c(C(N)=O)c1 299855029 CNZJLXDYTRALHL-XYPYZODXSA-N 436.310 2.806 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)ncc3[nH]2)C(C)C)cc1 586933811 YEGCEUMNFCIZOA-SFHVURJKSA-N 435.937 2.923 0 1 IFAF NS(=O)(=O)c1ccc(NC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)cc1 587661356 ONBKPYSNUUIAOC-UHFFFAOYSA-N 438.440 2.930 0 1 IFAF Nc1ncc(-c2cc([C@@H]3[C@H]4CN(C5COC5)C[C@H]43)n(CC3CCC3)n2)cc1OC(F)F 653670655 JASKQPYVAZYBFX-IGOJGBNBSA-N 431.487 2.973 0 1 IFAF CCOC(=O)[C@H]1[C@H]2CN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)C[C@H]21 653803310 SDPATRJYTSCCAP-JXQUOSBXSA-N 448.563 2.964 0 1 IFAF O=C1C[C@H](C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(c2ncccn2)CC1 1772598491 KFKCWSQHLWRRGI-JOCHJYFZSA-N 441.535 2.763 0 1 IFAF CN1C(=O)S/C(=C\c2cc(OCc3cnc[nH]c3=N)c(O)cc2Br)C1=O 1857576691 KYHURUNYAYGEAX-DXNYSGJVSA-N 437.275 2.602 0 1 IFAF O=C(CCN[C@@H]1CCOC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857617683 GXKGHUGYSJDVBR-GFCCVEGCSA-N 429.571 2.773 0 1 IFAF COc1cccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3Nc2nccc(-c3ccco3)n2)c1 2356646673 LUAHOHAEHNWIIS-VBSBHUPXSA-N 438.440 2.941 0 1 IFAF O=C1N[C@@H]2CCN(S(=O)(=O)c3ccc4ccccc4c3)[C@@H]2C(=O)N1c1ccc(F)cc1 4278018 BYRDZHNMICZJSX-UXHICEINSA-N 439.468 2.867 0 1 IFAF biogenic C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)[C@@H](C)CC 4547983 DQZAYHBLUVBFKW-NPACJSCMSA-N 432.561 2.671 0 1 IFAF COc1cc([C@@H]2[C@H](O)N(C)C(=O)[C@]23CCCN3C)c(Br)cc1Br 5822289 XPXNSHHFRHGAHC-YCPHGPKFSA-N 448.155 2.559 0 1 IFAF biogenic CCCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(N)cc3N)nc21 28708745 FKUYCXBARGTARC-UHFFFAOYSA-N 436.491 2.629 0 1 IFAF COc1cc2nccc(Oc3ccc(NC(=O)NCC(=O)N(C)C)nc3)c2cc1OC 35919822 OGLHSNZESNVNTL-UHFFFAOYSA-N 425.445 2.649 0 1 IFAF COc1ccccc1N1CCN(CCCN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)CC1 49088055 OUXGCTLOLJELQS-SANMLTNESA-N 448.567 2.991 0 1 IFAF CCCNC(=O)N1CCC2(CC1)CN(C(C)=O)[C@H](CO)c1c2c2ccc(OC)cc2n1C 95796117 SBWZSANNAOCKAN-HXUWFJFHSA-N 442.560 2.536 0 1 IFAF CNC[C@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95838525 RKVKDUWOYQBGEN-GQIGUUNPSA-N 426.517 2.770 0 1 IFAF Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3Cc2cccnc2)cc1 95894701 SHQNIKSLQGYNDM-SGNDLWITSA-N 435.549 2.928 0 1 IFAF CN1Cc2csc3c(C(=O)O)c(=O)c4cc(F)c(N5CCO[C@H](CCl)C5)c1c4n23 100849269 ANXQOGFYSDINSY-SNVBAGLBSA-N 437.880 2.745 0 1 IFAF C[C@H]1CN(C)C(C)(C)CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 114183335 AYZZWYGKZBQCTP-AWEZNQCLSA-N 425.537 2.642 0 1 IFAF 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N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1c1ccc(F)cc1 27410875 GWMPMXXJEAVCDZ-CRAIPNDOSA-N 426.423 2.639 0 1 IFAF COc1cc(-c2nnc(SC)n2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC 84726626 DXHDDOCDZPSVHN-UHFFFAOYSA-N 426.454 2.625 0 1 IFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(C)=O)CC31CN(C(=O)c2cccc(F)c2)C1 95663431 CXTRXLSTQCFPLU-HXUWFJFHSA-N 437.471 2.605 0 1 IFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@H](C)CO2 95688156 AQNXNBUYRLAZPE-ZOCZFRKYSA-N 448.564 2.571 0 1 IFAF CC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)[C@@H]2C1 95874405 PNBMAGKXUBWRIL-SDHOMARFSA-N 435.568 2.826 0 1 IFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1 95902181 MOMUNQNAFOIKEQ-QXPQREGVSA-N 428.529 2.869 0 1 IFAF O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cnc2nccn2c1 96282759 ZLYVBGRPCCMOAE-UHFFFAOYSA-N 428.420 2.770 0 1 IFAF NC(=O)c1cc(CNCCN2CCNC2=O)cc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 114592265 UDRWJJGICBYWJP-UHFFFAOYSA-N 449.486 2.894 0 1 IFAF CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H](C)CO)c4n3)nc2)CC1 169706828 RIZLDSXMZOISNP-OAHLLOKOSA-N 432.532 2.860 0 1 IFAF COc1c(OCC(F)F)ncnc1N1CC[C@@H](Oc2ccc([C@H](C)NC(C)=O)cc2)C1 261133939 LRIHUPMXFYMTEL-SUMWQHHRSA-N 436.459 2.984 0 1 IFAF O=C(c1[nH]nc(Br)c1Br)n1ncc2ccc(Cl)cc2c1=O 587651272 PQHKRWONXDBJJA-UHFFFAOYSA-N 432.459 2.987 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CS(=O)(=O)N(C)C)(C(F)(F)F)N1 587702020 DESTXWWPAXEPOX-OQPBUACISA-N 433.265 2.771 0 1 IFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3nn[nH]n3)Oc3c(N)cccc32)N1 587791108 FGMBHWYQGDKUHB-UGZDLDLSSA-N 443.280 2.895 0 1 IFAF CC1=C([C@@]2(C)NCCc3nc4ccccn4c32)[C@H](c2ccc(C(=O)O)cc2)N2NC=NC2=N1 962994747 LVYNUGCHQPBAFY-GBXCKJPGSA-N 441.495 2.627 0 1 IFAF CN1C=CN([C@@H]2OC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1 1772632781 IJHBYPXTQCLIIK-AWEZNQCLSA-N 437.736 2.856 0 1 IFAF CC(C)(C)NC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1 13151131 RZLLDODIRKVHSF-UHFFFAOYSA-N 446.529 2.534 0 3 IFAF CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H]2[C@H]1C1(CC=CC1)C(=O)N2C(=O)C1CC1 3649682 CPADZQQSUOVOIF-BZSNNMDCSA-N 445.560 2.620 0 1 IFAF CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(-c4ccccc4)c3n2)CC1 4238359 ILQRFJKSMSHYMW-UHFFFAOYSA-N 434.450 2.873 0 1 IFAF CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)N[C@H](C)CC 27093978 IJIQMZWXUXFIHX-NZSAHSFTSA-N 433.549 2.706 0 1 IFAF CCC1(CC)C(=O)N(C(=O)NCc2ccc(C(N)=O)cc2)[C@H]1Oc1ccc(C(=O)O)cc1 27209431 WCGQCSNEGWMDAO-NRFANRHFSA-N 439.468 2.747 0 1 IFAF C[S@](=O)CCN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 28818228 ITZHANABIRXRJA-GMYLUUGSSA-N 435.958 2.949 0 1 IFAF COc1ccccc1COc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-] 43067930 DVPCOOPMYPUKHD-UHFFFAOYSA-N 448.220 2.708 0 1 IFAF CC1=CC(=O)O[C@H]1C/C=C(\C)CC[C@@H]1[C@@]2(C)CC[C@@H](O)[C@](C)(CO)[C@H]2[C@@H](O)C[C@@]1(C)O 59779447 WCXUHQRLXBOHIU-FEBONCLOSA-N 436.589 2.882 0 1 IFAF O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1Cc1ccncc1)[C@H](c1ccccc1)CN2 82209038 NRHLYZYOOPURNJ-NRFANRHFSA-N 441.491 2.786 0 1 IFAF 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COc1ccc2c(c1)[C@@]1(N[C@H]3Cc4c1ccnc4C3=O)C(I)=CO2 963291001 ZUXYVWFDFTXDRN-SCLBCKFNSA-N 432.217 2.713 0 1 IFAF CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)C)cc1 1857652752 UNHDMYZCRLZPEZ-UHFFFAOYSA-N 441.532 2.765 0 1 IFAF COc1c2c(cc3c1OCO3)[C@]13C=C[C@H](OC)C[C@@H]1N(C2)C[C@H]3OC(=O)c1ccoc1 1911580981 XIDPCYQOYQJDJP-GFBHRSBTSA-N 425.437 2.653 0 1 IFAF CN1C[C@@H](NC(=O)c2ccc(F)cc2)CCC[C@H](C(=O)N(C)Cc2cccnc2)CC1=O 2356446863 HWPHGUPADXMQET-FPOVZHCZSA-N 440.519 2.626 0 1 IFAF Cc1ncc2c(c1CNC(=O)CN1CCCC1)CCN(C(=O)c1ccc(F)cc1F)C2 11995299 XSHOMSJSMQHYAJ-UHFFFAOYSA-N 428.483 2.579 0 1 IFAF COCC(=O)N1CCC[C@@H](c2nc(SCC(=O)OC)ncc2-c2ccc(F)cc2)C1 12329356 LZAWKFSUEJIEJY-OAHLLOKOSA-N 433.505 2.900 0 1 IFAF O=C(O)c1cc2cc(I)cc(I)c2oc1=O 34540522 CMBVBZQPXISBGS-UHFFFAOYSA-N 441.946 2.700 0 1 IFAF CCN(CC)CCOc1ccc(-c2cc(C(=O)N[C@@H]3CCNC3)c(NC(N)=O)s2)cc1 40862510 VGSZOTPVMSLYQF-MRXNPFEDSA-N 445.589 2.718 0 1 IFAF CS(=O)(=O)Nc1ccc(OCCNCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 45393122 HUACKZIZFZPSFP-UHFFFAOYSA-N 432.329 2.972 0 1 IFAF CC[C@H](C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO 60038036 SYTNSWWYEKJSAU-JTJYXVOQSA-N 438.568 2.829 0 1 IFAF COc1ccc(CCn2c3ncnc4c(ncn4Cc4ccc(OC)cc4)c-3nc2=O)cc1 95584951 BNYJAZZUVPNBJK-UHFFFAOYSA-N 442.479 2.796 0 1 IFAF O=C(NCc1ccc(F)cc1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2 95881435 NDSDOOPKNRYURC-SCPDWHHUSA-N 437.515 2.512 0 1 IFAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1)NCc1cccc(F)c1 95904668 DHOWJJIGAGTGEO-AQNXPRMDSA-N 433.455 2.701 0 1 IFAF Cn1cc(-c2cnc3oc4c(-c5ccn(C)n5)nc(=O)n(CC[C@@H]5CCCO5)c4c3c2)cn1 96907421 FVJHLTPVETWPQD-INIZCTEOSA-N 445.483 2.908 0 1 IFAF Cc1ccc2nc3c(O)n(CC(=O)Nc4ccccc4N4CCN(C)CC4)ncc-3c2c1 101878292 IBQRHNSXKZYGMP-UHFFFAOYSA-N 430.512 2.941 0 1 IFAF C[C@H]1CN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)C[C@H](C)N1 212129168 GQASNJYFAPTKDL-GJZGRUSLSA-N 441.532 2.903 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cc(-c3ncon3)ccc2F)c1 222189773 WVPNFJYCRRGGLI-GOSISDBHSA-N 448.458 2.849 0 1 IFAF COc1ccc(C=O)c2cc(-c3nc4cc(S(=O)(=O)N5CCOCC5)ccc4[nH]3)oc12 586903813 OQHQMHHQUTYXRK-UHFFFAOYSA-N 441.465 2.818 0 1 IFAF COc1ccc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N)cc1 653857536 QRZDLXWAKXIPNW-UHFFFAOYSA-N 430.486 2.668 0 1 IFAF CCOc1cc([C@H]2NCCc3cc4cccc(OC)c4nc32)ccc1OCc1nnnn1C 963047342 NRBLCVUNASSISJ-HSZRJFAPSA-N 446.511 2.980 0 1 IFAF Nc1cc(C(=O)Nc2cnn([C@@H]3CCNC3)c2)cn(Cc2ccc(Cl)c(Cl)c2)c1=O 1857612205 XAEYDXSVMBFJOW-OAHLLOKOSA-N 447.326 2.769 0 1 IFAF COc1ccc(S(=O)(=O)n2c3c(c4cc5c(cc42)OCO5)C[C@H](C(=O)O)CC3)cc1 1857643427 XUEJITIGIQWMRW-GFCCVEGCSA-N 429.450 2.805 0 1 IFAF Nc1cccc(-c2cn3ccnc3c(=Nc3ccc(N4CCN(C5COC5)CC4)cc3)[nH]2)c1 1911582172 KFLYQNSJGKRCNU-UHFFFAOYSA-N 441.539 2.665 0 1 IFAF COc1ccc(CN2C(=O)[C@H](C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1 61959690 WAMGTYHZADDLPA-KRWDZBQOSA-N 445.527 2.554 0 3 IFAF COc1ccc(-n2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCNCC4)nc32)cc1 4238649 LSPPYJQRFHUMCK-UHFFFAOYSA-N 448.914 2.914 0 1 IFAF CCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1 29040915 XPTGLYUBKGLQML-UHFFFAOYSA-N 447.543 2.934 0 1 IFAF COc1cc(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@H](C)N)C2(C)C)c2ncccc2c1 40423522 XHBFICJERBKPGW-HOTGVXAUSA-N 427.549 2.578 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@@H](C)C(=O)OC[C@H]3CCCN3C)cs2)c1 82083858 HAHHNPHOUSRYDP-DZGCQCFKSA-N 433.530 2.583 0 1 IFAF COc1cccc(CO[C@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3ccco3)C2)c1 82214438 BUZJAPSMEYHBMP-WOZUAGRISA-N 442.512 2.508 0 1 IFAF Cc1nc(NC(C)(C)C)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1 84619201 WVRCSWFEPHDSKT-FOZNTRSISA-N 443.573 2.787 0 1 IFAF Cc1cnc(NCC2CCOCC2)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 89469413 HBSPQLFUKWDBQG-OAQYLSRUSA-N 435.528 2.659 0 1 IFAF CC(C)(C)NS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1 168818439 LNPNJZPJGDLRBR-AWEZNQCLSA-N 429.550 2.529 0 1 IFAF COc1cc(OC)cc(N(C[C@H](O)CN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204159891 JRZBGTIYYHVJEO-GOSISDBHSA-N 434.500 2.505 0 1 IFAF CCOc1ccc(Cc2cc([C@@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1 206069910 WXTXEUHISOZEIY-ZPYVFORCSA-N 434.916 2.807 0 1 IFAF CC(C)C1=C2[C@@H]3CC[C@@H]4[C@H](O)O[C@@H]5[C@H](O)CO[C@@H]6O[C@H]([C@@H]4[C@@]65O)[C@@]3(C)CC[C@@]2(C)CC1 257419940 FTZQOXPOWUWXJV-GIDGTPCYSA-N 434.573 2.746 0 1 IFAF endogenous,in-man Cn1nc(-c2nc3c(O)nc(O)nc3[nH]2)c2c(-c3cccc(OC(F)F)c3)ccnc21 587130041 CQNXGLBZOYKATI-UHFFFAOYSA-N 425.355 2.981 0 1 IFAF COc1cc(N)c(I)cc1-c1nc2c(S)nc(S)nc2[nH]1 587179454 XMBLSPNPZKPXHN-UHFFFAOYSA-N 431.284 2.793 0 1 IFAF C=C1C=C(C)N2N=C(C(=O)n3nc(-c4ccccc4)c4cc(F)c(F)cc4c3=O)NC2=N1 587658847 VOEBARZBTWAFIE-UHFFFAOYSA-N 432.390 2.988 0 1 IFAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)CN1CCS(=O)(=O)CC1 587861236 OBLZXXDMENNUKU-UHFFFAOYSA-N 432.329 2.626 0 1 IFAF N[C@@H](CCOc1ccc(O)n1Cc1nc2ccccc2n1Cc1cccc(F)c1)C(=O)O 587944058 ADOXBOSNXFKASQ-KRWDZBQOSA-N 438.459 2.960 0 1 IFAF O=CNc1ccccc1[C@@]1(CCC(=O)O)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962957699 CKBPEAZWCKUQSM-MGPUTAFESA-N 438.814 2.894 0 1 IFAF Cn1ccc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)nc4c3ccn4C)cn2)n1 1857768138 YFVNDVFUIDHJDP-UHFFFAOYSA-N 430.512 2.868 0 1 IFAF CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2356711518 BJLNUBUORVZSKO-ZCLJVBCSSA-N 438.528 2.523 0 1 IFAF CN1CCN(CC(=O)Nc2cccc3c2C(=O)c2c-3n[nH]c2-c2ccc(N(C)C)cc2)CC1 22927709 CFHPOEFRHPSTGX-UHFFFAOYSA-N 444.539 2.540 0 1 IFAF CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@@H](C(C)=O)CC[C@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 39108236 WFTFDHGNXWXKNY-NXVRUABHSA-N 448.556 2.713 0 1 IFAF NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1 73158066 LPLQFQASZSTOMW-SWLSCSKDSA-N 442.887 2.954 0 1 IFAF CCCn1c(=O)c2[nH]c(-c3cc(OCc4nc5ccccc5[nH]4)no3)nc2n(CCC)c1=O 73294108 BFWGUIMAVHGBDL-UHFFFAOYSA-N 449.471 2.817 0 1 IFAF CCOC(=O)N1CCC(NC(=O)CNc2nc(-c3ccc(NC(C)=O)cc3)cs2)CC1 82193736 CQBBXGNFIBQYFV-UHFFFAOYSA-N 445.545 2.918 0 1 IFAF CCCC[C@H](O)[C@H](O)/C=C/C=C(/CCCC[C@H](CCC(=O)O)NCC)C[C@H](O)CO 85490903 MZYRPLHXQKZCNR-AKPCFVCZSA-N 429.598 2.528 0 1 IFAF biogenic,in-vitro Cc1cc(OC(=O)c2ccc(C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc2)n(-c2ccccc2)n1 95556188 WAXFHKLEPOSVOA-SFHVURJKSA-N 442.384 2.728 0 1 IFAF CN(CCN1CCCC1)C(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1 95572730 RNHDXBMZVDVMKB-UHFFFAOYSA-N 429.590 2.986 0 1 IFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2CCC 95879445 AACKAUGIHZFSOG-YJMBLLCNSA-N 427.520 2.554 0 1 IFAF O=C(CSCn1[nH]nc2c(=O)nc(Cc3ccc(F)cc3)nc1-2)Nc1ccc(F)cc1 137224581 JUENVJHAZSFEOL-UHFFFAOYSA-N 442.451 2.665 0 1 IFAF O=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1CC[C@H]([C@H](O)C(F)(F)F)C1 146436838 RFUMKWMZMFFVOG-WFASDCNBSA-N 435.393 2.711 0 1 IFAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NC[C@@H](O)CO)no2)cc1C#N 198843578 BSLMIIQJFVWIDM-UTKZUKDTSA-N 434.496 2.993 0 1 IFAF Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)o1 207367300 MMVFNAGMKWQAKS-OAQYLSRUSA-N 439.468 2.525 0 1 IFAF Cc1ccc(Oc2ccc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cn2)cc1Cl 208094686 MFMCBUIVRUTINX-UHFFFAOYSA-N 445.859 2.581 0 1 IFAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)c1 586930307 JSOWJCJPNHHLKZ-UHFFFAOYSA-N 436.559 2.511 0 1 IFAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3CCCC[C@H]3C(=O)NCCOC)[nH]c2c1 587229728 CASSMSVZWWXFNP-DLBZAZTESA-N 436.578 2.630 0 1 IFAF COc1cc2c3c(c1)O[C@@H]([C@H]1[C@H](OC(=O)c4ccccc4)C[C@@H]4OC(=O)C[C@@H]41)[C@@H](C2)C3=O 587454923 ZJKWROBIRVUKBX-ZPANHRAUSA-N 434.444 2.988 0 1 IFAF NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CCNCC3)c2n1 1772602777 YUGYQVSNIPXJJV-UHFFFAOYSA-N 439.084 2.971 0 1 IFAF COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)N[C@@H]4CCOC4)c3C3CC3)nc1-2 11839411 RVOCAZBUPGTPRC-QGZVFWFLSA-N 431.496 2.833 0 1 IFAF C[C@H]1CN(c2cccc3ccccc23)CCN1CCCCN1CC(=O)N2CCC[C@@H]2C1=O 13642264 IPDAZPXSBHMPGF-GBXCKJPGSA-N 434.584 2.964 0 1 IFAF NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1 26277340 MWZZJPMGNLODSN-HSZRJFAPSA-N 430.552 2.661 0 1 IFAF O=C1NCCCC[C@H]1NC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085230 UDXVLXLJQSAPSD-TZIWHRDSSA-N 446.507 2.884 0 1 IFAF Cc1ccc2c(c1Cl)[C@@](NC(=O)CN1CCN(C)CC1)(c1ccc(Cl)cc1)C(=O)N2 95555731 GDOYTYFQBPWGIP-QFIPXVFZSA-N 447.366 2.861 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)C2CCC2)C[C@H]1C 95668273 LYPJZJXVBHEUKS-ZMPRRUGASA-N 445.560 2.778 0 1 IFAF COc1ccc2ncc(F)c(CCN3C[C@H](CNCc4ccc(F)cc4)[C@@H](O)C3)c2n1 169293996 ZCRKXKQXVMKXII-KKSFZXQISA-N 428.483 2.542 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@@H](C)CO[C@H]2Cn2cc(-c3ccc(F)cn3)cn2)c1 210584225 HROJDHGISWMAPH-AOMKIAJQSA-N 447.474 2.861 0 1 IFAF O=C(NC[C@@H](O)CN1CCc2ccccc2C1)c1cc(NC2CCOCC2)ccc1F 217068775 FCVXGIAFPBNNDG-OAQYLSRUSA-N 427.520 2.566 0 1 IFAF CCn1ccc([C@@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587579627 FBYARZPSGWBDFW-WMZHIEFXSA-N 436.420 2.598 0 1 IFAF CCCCN(C)C(=O)CCCCN1C(=O)[C@@H]2C[C@H](OCC)[C@@H](OCC)C[C@H]2NC1=S 618016414 METVUKRHKZGDKP-YRXWBPOGSA-N 441.638 2.721 0 1 IFAF CC(=O)CC(=O)Nc1ccc(NC(=O)C[C@]2(C)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1 962904991 XZQXLDLAAKGAHK-MBSDFSHPSA-N 441.459 2.586 0 1 IFAF C[C@@H]1CN(Cc2c(F)cccc2F)C[C@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 1772578167 NUTHQDRLIDEIHP-UKRRQHHQSA-N 429.471 2.825 0 1 IFAF CCOC(=O)c1ccc(-n2c(N3CCN(C)CC3)nc3c(Cl)cccc3c2=O)cc1 1857534497 LWQKEJUMJOMCEZ-UHFFFAOYSA-N 426.904 2.968 0 1 IFAF Cc1cncc(Cn2nc(-c3nc(N)c(N(C)C(=O)OC(C)C)c(=N)[nH]3)c3cccnc32)c1 1857595413 CUXCBURZDTWEPU-UHFFFAOYSA-N 447.503 2.616 0 1 IFAF CC(=O)OC[C@]1(C)CCC[C@]2(CO)C3=C(C[C@@H](OC(=O)c4ccc(O)cc4)[C@@H]12)C(=O)OC3 2356717438 RFTCCHRJHJWRKA-SHBJFUFKSA-N 444.480 2.523 0 1 IFAF COc1ccc2c(c1)CO[P@](=O)(OC[C@@H]1C=C[C@H](n3cnc4c(N)ncnc43)O1)O2 13561213 HXQYDBZWQGKLTA-ADPVGMCCSA-N 431.345 2.605 0 1 IFAF COc1cc(C[C@@H]2CO[C@@H](c3cc(OC)c4c(c3)OCO4)[C@@H]2CO)cc(OC)c1OC 15271157 MYTSWJPGENHNDP-ZOCZFRKYSA-N 432.469 2.988 0 1 IFAF biogenic COc1ccc(CCNC[C@H](O)COc2ccc(COCc3ncc[nH]3)cc2)cc1OC 26016725 WIUVXBXPMGFAFT-FQEVSTJZSA-N 441.528 2.716 0 1 IFAF 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O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@@H](CO)c1ccc(F)c(F)c1 145040220 MEPJUBFFZUKRSK-FQEVSTJZSA-N 428.439 2.756 0 1 IFAF CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(CCC3=CCOC3)[C@@H]1CCC[C@]2(O)CO 238743689 GTBTVMOLLHZSHO-BZHLJLGRSA-N 438.561 2.774 0 1 IFAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@]3(CCS(=O)(=O)c4ccc(F)cc43)N12 962626559 BUTHEICFGOLKSN-GOTSBHOMSA-N 440.496 2.894 0 1 IFAF CCOC(=O)c1ccc(N2C[C@H](C(=O)NC[C@H]3CCCN4CCCC[C@H]34)CC2=O)cc1 2356761241 QXTHXPYIMNKLNG-SFHLNBCPSA-N 427.545 2.597 0 1 IFAF CCOC(=O)C1=NN[C@]2(c3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@H]12 8451611 VSOVJDMDOBUTKW-JTSKRJEESA-N 425.872 2.864 0 3 IFAF COC(=O)C(C(=O)OC)[C@@H]1CC(=O)c2c(Br)sc(Br)c21 6018904 PKVHYYOFMBUTSA-SCSAIBSYSA-N 426.082 2.905 0 1 IFAF COCCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc4ccccn34)n2)cc1 6716034 JDXDUTOQTGQWJD-UHFFFAOYSA-N 438.513 2.850 0 1 IFAF CCCn1c(=O)c2c(nc(/C=C/c3cc(OC)c(OC)cc3OC)n2C)n(CCC)c1=O 13827021 PXDSJJXIKQJRHR-MDZDMXLPSA-N 442.516 2.913 0 1 IFAF O=S(=O)(Cc1noc([C@@H]2C[C@@H](O)CN2CCCc2ccccc2)n1)c1ccc(F)cc1 15673975 USSBIUWOEFEOSW-QUCCMNQESA-N 445.516 2.923 0 1 IFAF biogenic CCOC(=O)C1=C(C)N[C@@H](OC)N(CC(=O)c2ccc(OC)cc2)[C@@H]1c1ccc(O)cc1 43066093 SZDRIMLSGMYDSU-ISKFKSNPSA-N 440.496 2.997 0 1 IFAF CC[C@@H](CO)Nc1ncc(F)c(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)n1 87613055 KCKYMDMIPKHNKE-MAUKXSAKSA-N 447.898 2.910 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95821217 KERWDAWMMUTAKQ-YVHKJVDXSA-N 431.577 2.574 0 1 IFAF O=C([C@H]1N[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]2[C@@H]1CO)N1CCc2ccccc2C1 95880980 PTLMKOUWIZIOMC-HFOXQMJASA-N 445.563 2.642 0 1 IFAF Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@@H]2CCCO2)o1 207389417 XEJUWHPWBDYKSK-RDJZCZTQSA-N 439.468 2.667 0 1 IFAF CCOC(=O)C(=O)NC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569947 HLLQLTYNKAIDFU-NLFFAJNJSA-N 447.443 2.929 0 1 IFAF Cc1cccc2nc(-c3c(O)nc(N4CCOCC4)nc3N[C@@H]3CCCNC3)sc12 1772626179 PVXHTBGHEDRSOO-CQSZACIVSA-N 426.546 2.768 0 1 IFAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@H](Nc4nccc(C(C)(C)C)n4)CO[C@H]23)cc1 2356814285 BZNIELIGVURUHJ-PSBWJHGTSA-N 427.505 2.551 0 1 IFAF COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95889446 ANBHAEVZQGXPDF-HFTRVMKXSA-N 444.509 2.944 0 3 IFAF CCOC(=O)C1(COc2ccc3c(c2)CN(C(=N)N)CC3)CCN(c2ccncc2)CC1 13644376 CQYCKOFDYSPBTK-UHFFFAOYSA-N 437.544 2.562 0 1 IFAF O=C(O)CCCN1C(=O)[C@@]2(CC(=O)N(Cc3ccccc3F)C2=O)c2cc(Cl)ccc21 14976578 HIJZDZLPNFKWAV-JOCHJYFZSA-N 444.846 2.887 0 1 IFAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc(Cl)cc23)c1 40402512 BKTJWPUTHXVNFW-UHFFFAOYSA-N 433.917 2.876 0 1 IFAF CCOC(=O)c1cnc(N2CCN(C(=O)NCc3ccc(OC)cc3)CC2)c(Cl)c1 71294829 GDYHDIJHDLUDTO-UHFFFAOYSA-N 432.908 2.952 0 1 IFAF CC(=O)c1c(O)c(C(C)=O)c(O)c(C(C)c2c(O)c(C(C)=O)c(O)c(C(C)=O)c2O)c1O 73311631 LKGCZSHPOFNKJV-UHFFFAOYSA-N 446.408 2.882 0 1 IFAF CCCNC(=O)N1CC2(C1)CN(C(=O)CC1CC1)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95793722 HEDHUMMFEUOHGU-IBGZPJMESA-N 440.544 2.525 0 1 IFAF O=C(c1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95795699 NJAGQZRFVGVPNU-GPXNEJASSA-N 431.467 2.699 0 1 IFAF CC(C)(C)[C@H]1C(=O)[C@@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1 137939598 WVNTUJDNPOATJS-PKOBYXMFSA-N 425.510 2.842 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cccc(C4(S(C)(=O)=O)CC4)n3)C2)cc1 169709300 DQVJSGCQILSRGN-OXJNMPFZSA-N 443.569 2.970 0 1 IFAF CC(C)n1c(=O)nc(Nc2ccc3[nH]c(=O)oc3c2)n(Cc2ccc(Cl)cc2)c1=O 204748546 BRLFUVYLTKDYOS-UHFFFAOYSA-N 427.848 2.866 0 1 IFAF CS(=O)(=O)c1ccc2nc(Cc3csc(NC(=O)c4cccc(O)c4)n3)[nH]c2c1 587019211 HMBNANHZDMHZJG-UHFFFAOYSA-N 428.495 2.972 0 1 IFAF NS(=O)(=O)c1ccc2c(c1)[C@@]1(CCO2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587607178 KZARCOGSSYCRHK-DENIHFKCSA-N 439.445 2.679 0 1 IFAF CC(C)(C)OC(=O)NCCOC[C@]1(C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962967451 NGJKNVKHPDGPOA-DJJJIMSYSA-N 434.867 2.974 0 1 IFAF O=C(Cn1cc(F)c(O)nc1=O)OCCN1C=CC(=C/C=C2/C=Nc3ccccc32)C=C1 1772624178 WRLDYCGQWMBQGA-FMQZQXMHSA-N 434.427 2.700 0 1 IFAF O=CN(O)C[C@@H](CCc1ccccc1)C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1 1857583431 PAHZBSDYCXFGLM-HXUWFJFHSA-N 435.480 2.847 0 1 IFAF COC(=O)C[C@@H]1OC(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@]3(C)Oc4cc(C)oc(=O)c4C[C@H]3[C@@]12C 2356325492 XZUBQSJKQPRBGE-PRNYJIDOSA-N 448.512 2.956 0 1 IFAF O=C(c1cc[n+]([O-])cc1)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 55225144 SVJIEKNSMHDHCS-HXUWFJFHSA-N 434.462 2.766 0 3 IFAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCCN(C)C)C(=O)N1CCC1=CCCCC1 61920946 QSHMSXSBNKQMOL-FQEVSTJZSA-N 432.609 2.546 0 3 IFAF CCNC(=O)c1nn(CC2CC2)c2c1CN(C(=O)c1cc(-c3ccccc3F)n[nH]1)CC2 14541722 USDFMCPBGSMVKU-UHFFFAOYSA-N 436.491 2.771 0 1 IFAF CCN1CCN(C(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2cccs2)CC1 20114187 VYEOXMJZIYFXMC-RTWAWAEBSA-N 443.569 2.840 0 1 IFAF C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN2CCCC2)cn1 71335192 NFNBEZTVDDCWJB-HNNXBMFYSA-N 433.503 2.678 0 1 IFAF O=C(Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)[C@H](c1ccccc1)CN2)c1ccncc1 82210163 VJRCOKSTNHMQLS-SFHVURJKSA-N 445.504 2.782 0 1 IFAF CC(C)(C)NC(=O)NCCN1CCO[C@@H](CNC(=O)c2cc(Cl)cc(Cl)c2)C1 95590039 VJRFWUNVUAFEDP-INIZCTEOSA-N 431.364 2.522 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2 95726141 GHPDCTDSYMTGDH-PIRALJKFSA-N 438.528 2.502 0 1 IFAF CCCN1[C@@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1 95881559 IRMAIVPGTUGMHM-KZKAQZJJSA-N 439.531 2.554 0 1 IFAF CN(C)C(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@H](CO)O1 95899346 RGYFPQTYZPKXAW-MDRHQERFSA-N 431.533 2.614 0 1 IFAF O=C(C[C@@H]1CC[C@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1)NCc1cccc(F)c1 95904670 DHOWJJIGAGTGEO-UFYCRDLUSA-N 433.455 2.701 0 1 IFAF NC[C@@H](O)CNc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 114765433 PYRWQYFROOLMSH-HXUWFJFHSA-N 427.593 2.878 0 1 IFAF NC(=O)COc1ccc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)cc2)cc1 115656031 YRZZIVUZXHHXIZ-RUZDIDTESA-N 445.450 2.503 0 1 IFAF O[C@@H]1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@H]5CCC[C@H]5O)c4n3)nc2)C1 169706819 QZJPNTCMIUBDAM-MOXGXCLJSA-N 431.500 2.775 0 1 IFAF CCOC(=O)[C@H]1CCN(Cc2ccccc2)C[C@@]12N[C@H](C(=O)O)Cc1cc(C)c(O)cc12 963494263 ZMLRSSHFUPQDCA-FZOAFFARSA-N 438.524 2.580 0 1 IFAF CC(=O)Oc1ccc(CONC(=O)CC[C@H](Cc2ccc(C(=O)O)cc2)C(=O)O)cc1 1772573974 UTJFFUXJKNKOPT-GOSISDBHSA-N 429.425 2.582 0 1 IFAF CCCCOC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)COc3ccc(Cl)cc3)C(=O)N12 1857548328 XYKPZGWXNTUKFI-VQIMIIECSA-N 438.933 2.736 0 1 IFAF CC(C)C1=C2[C@H]3CC[C@@H]4CO[C@@]5(O)[C@H](O)CO[C@H]6O[C@@H]([C@@H]4[C@]65O)[C@]3(C)CC[C@@]2(C)CC1 1857612801 PYPUSSXUEHUWKP-CJIXVPKDSA-N 434.573 2.748 0 1 IFAF CNC1CN(c2cc(F)c(CCNC(=O)c3sc4nc(C)ccc4c3N)cc2F)C1 1857616102 VSNAJJRWPXXBHW-UHFFFAOYSA-N 431.512 2.846 0 1 IFAF C[C@H](C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356622190 BHGXXPKHMZXFLF-YSGFUMRQSA-N 436.633 2.739 0 1 IFAF C[C@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1 36388206 LKFNNZJNUPGQIF-HNNXBMFYSA-N 427.505 2.594 0 3 IFAF CCc1nnc(NC(=O)CSC2=NN/C(=C3\C=Nc4ccccc43)N2CCOC)s1 104007890 ADPUNBSTIVWXSD-LGMDPLHJSA-N 443.558 2.680 0 3 IFAF COc1ccc(NC(=O)NC2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1OC 201490147 OEZSTOUDHGIAMM-UHFFFAOYSA-N 437.493 2.818 0 3 IFAF COc1c(Br)cc(/C=C/C(=O)NCCc2c[nH]c(N)n2)cc1Br 13354664 JBGLPCYWCRHUHN-NSCUHMNNSA-N 444.127 2.898 0 1 IFAF COc1ccccc1N1CCN(CCCCn2c(=O)ccc(=O)n2-c2ccccc2)CC1 13839393 RBLFCZAQJBFHEJ-UHFFFAOYSA-N 434.540 2.610 0 1 IFAF CC(C)[C@H]1NC(=O)[C@H]([N+](=O)[O-])Cc2cn(c3ccccc23)C(=O)c2ccccc2NC1=O 14682447 CHXSSXCFGPZMCJ-WOJBJXKFSA-N 434.452 2.611 0 1 IFAF biogenic O=C(O)CCCN1C(=O)[C@]2(CC(=O)N(Cc3ccccc3)C2=O)c2cc(Cl)ccc21 14976553 VSZZCAPTMIXVIH-QFIPXVFZSA-N 426.856 2.748 0 1 IFAF COc1cc([C@@H]2OC(c3ccc(N(C)C)cc3)=NN2C(C)=O)cc(OC)c1OC(C)=O 27517371 ZLJMQKUGGCJUMT-QFIPXVFZSA-N 427.457 2.934 0 1 IFAF Cc1ccccc1S(=O)(=O)N1CCC(COc2cccc3nc(N)nc(N)c23)CC1 28971831 DSQFTQQXWXHUGR-UHFFFAOYSA-N 427.530 2.582 0 1 IFAF CCCOc1cc(-n2nnc3c(C(=O)OCC)c(SC)nn3c2=O)c(F)cc1Cl 35245058 PIOIYKDKJYZMCA-UHFFFAOYSA-N 441.872 2.755 0 1 IFAF C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OC[C@@H]4CF)C[C@@H]1CNC1CC1 38460537 IOMMZVCEVYKKIQ-DYEKYZERSA-N 433.455 2.566 0 1 IFAF O=c1c(NCc2ccoc2)c2n(c(=O)n1Cc1ccncc1)C[C@H](Cc1ccccc1)N2 82205075 QUMYUQBDDYAHIY-FQEVSTJZSA-N 429.480 2.695 0 1 IFAF C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@H]12 261127326 KLPPCDHCQOJYKU-NUOAGLAWSA-N 437.584 2.825 0 1 IFAF C[C@H]1CC[C@@H]2[C@H](CN3CCCCC3)C(=O)O[C@H]2[C@]2(C)C(=O)C[C@H](N3CCCCC3)[C@]12O 299848903 OHHTTZSMJOEEAZ-NNWYDZRRSA-N 432.605 2.625 0 1 IFAF CN(C)S(=O)(=O)c1ccc(C(=O)c2c(CO)oc3cc(Br)cnc23)cc1 587275741 FHIANDWNXHICJN-UHFFFAOYSA-N 439.287 2.564 0 1 IFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)NC[C@@H]4CCCO4)cc1)[C@@H](C2)C3=O 587450093 RPANAHFXNRIZIY-NVVBAYIOSA-N 443.521 2.815 0 1 IFAF O=C1Oc2ccc(O)cc2C(=O)[C@@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1 587563387 SCTMGQIZORTCSW-LPHOPBHVSA-N 443.415 2.886 0 1 IFAF CC1(C)Cc2c(cnc3ccccc23)[C@]2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12 963221036 VPSHNZUMJQRHHR-ISJBWFOZSA-N 441.535 2.932 0 1 IFAF C/C=C\C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@@H](C(N)=O)N(C(=O)CCCCC)C3)c1 13478631 XETOSRAZIGCGML-XPONYHDPSA-N 426.517 2.731 0 3 IFAF CC(C)(C)c1nc(NCCN2CCOCC2)c2nnn(Cc3ccccc3Cl)c2n1 26417235 VHTFUJCCGOFUFU-UHFFFAOYSA-N 429.956 2.965 0 3 IFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N[C@]21CCCN(Cc2ccc(F)cc2)C1=O 61921231 DYLGGQSGNMFOKR-PIXQIBFHSA-N 449.526 2.961 0 3 IFAF COC(=O)CNC(=O)CSc1nnc(COc2ccc(Cl)cc2)n1-c1ccccc1 1861503 VRINYHQOMCMGGP-UHFFFAOYSA-N 446.916 2.881 0 1 IFAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 5070336 WVZXYKZHXNFCEC-LKUPVBHCSA-N 431.577 2.996 0 1 IFAF COCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2cc(OC)ccc2OC)C1=O 15953479 OHRTXOUWZJACSY-HYBUGGRVSA-N 449.507 2.516 0 1 IFAF biogenic O=C(COc1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NCc2ccc(CO)o2)c1=O 25409872 MFPNXJFNAWPUNC-MSOLQXFVSA-N 449.507 2.570 0 1 IFAF biogenic CC(C)(C)c1ocnc1/C=c1\[nH]c(=O)/c(=C/c2cccc(Oc3ccccc3)c2)[nH]c1=O 34987206 RMCFRLHGYGEJLJ-NMGXZBPKSA-N 429.476 2.799 0 1 IFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2Cc1ccccn1 95879172 GBXKDPVLWBHIPC-LGKPFJOYSA-N 435.524 2.538 0 1 IFAF C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C)c1ccccc1 95879453 XJHUQVVBYBBPCT-ZSHMTCMZSA-N 443.547 2.986 0 1 IFAF COCC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OCCN(C)C)(C2)[C@@H]13 100956712 NLVQALDWFSJMGA-IUPPTMKVSA-N 425.573 2.814 0 1 IFAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](S(N)(=O)=O)(C3)C2 101102474 MEKFEFJATTVXSH-VHCXDXQZSA-N 426.966 2.849 0 1 IFAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccccc2)CC1 104213847 OKSCBRDSRWBDBO-ZCYQVOJMSA-N 449.599 2.598 0 1 IFAF COc1cc(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)ccn1 149264405 PGNMOQBXAOWKIH-UHFFFAOYSA-N 445.260 2.923 0 1 IFAF COc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN2CCCC2)C32CC2)cn1 168596014 QJKFUVIEMSIFDJ-NPDDRXJXSA-N 438.572 2.849 0 1 IFAF NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2cc[nH]c2)CC1 218670326 NRDMRJFTTDZUJO-QGZVFWFLSA-N 431.466 2.895 0 1 IFAF CCn1cc([C@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587582051 NLKSMXUCDDRNRH-CVDCTZTESA-N 436.420 2.598 0 1 IFAF CC(C)(C)OC(=O)N1CC[C@H](O)C[C@@]2(C1)N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962773499 WRYSHSASXKAOPL-UVFQYZLESA-N 428.451 2.919 0 1 IFAF C[C@@H](OC(=O)/C=C/c1ccc2c(c1)OCO2)[C@H]1C(=O)N/C1=C\C(=O)OCc1ccccc1 1857750115 OHQTVNIACUZAMX-CYOFGDROSA-N 435.432 2.734 0 1 IFAF O=C(NC[C@@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1)c1ccc(F)cc1 2356300099 ASOFNHBUMJYZDO-MNZLEMJZSA-N 428.382 2.550 0 1 IFAF O=C(NCCC1=CCCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc12 2464850 RYOKABMJIXXJAN-UHFFFAOYSA-N 429.542 2.933 0 1 IFAF COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CCN(Cc2c[nH]cn2)CC1 13472198 OCIJDRQRGWQUAT-FQEVSTJZSA-N 430.574 2.811 0 1 IFAF NS(=O)(=O)c1ccccc1-c1ccc(NC(=O)[C@H]2CC(c3cccc(O)c3)=NO2)cc1 13489927 ZGAATMJAVJOTIL-HXUWFJFHSA-N 437.477 2.838 0 1 IFAF CC(=O)OCCOCn1c2c(c(=O)[nH]c1=O)[C@H](c1ccccc1)Nc1ccccc1S2 13741655 WPTNYBPUBUSYGK-IBGZPJMESA-N 439.493 2.740 0 1 IFAF O=C1[C@H]2[C@H]3CCC[C@H](CC3)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 28770486 PDNABWPQIWNGPL-ALFLXDJESA-N 445.995 2.844 0 1 IFAF O=C(O)CC[C@@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCc1ccccc1 29311888 FLWJWBYOVLRFBS-OAQYLSRUSA-N 440.521 2.710 0 1 IFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](N(C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 31841835 OYBNRGPAHVIWIV-MYDCNYLUSA-N 427.453 2.676 0 1 IFAF Cc1cccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)c1 64693584 MOSOSXSFXKOVLS-UHFFFAOYSA-N 439.899 2.865 0 1 IFAF Cn1c(O)c(C(=O)C[C@@H](NCCN2CCOCC2)c2cccs2)c(=O)c2ccccc21 68591709 NXZRQXPMVPZBCB-QGZVFWFLSA-N 441.553 2.542 0 1 IFAF biogenic CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C)C[C@H]1C 95688054 GARHGCCDQWJXEB-WIEQDCTASA-N 444.532 2.671 0 1 IFAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1NCc1ccoc1 101007612 AUOGGXNUEADILG-UHFFFAOYSA-N 436.449 2.605 0 1 IFAF Cc1cc(C)cc(C(C)(C)C(=O)N[C@H](C(=O)NCCN2CCOCC2)c2ccccc2)c1 103235172 BKDQVYDRBXSHIN-QHCPKHFHSA-N 437.584 2.887 0 1 IFAF CC(=O)N1CCC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(N(C)C)nc5)nc4c32)CC1 118528544 FDWYRWDMLCDEJO-UHFFFAOYSA-N 445.527 2.595 0 1 IFAF CCN(C(=O)OC)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N 150179051 NAQNYHRLMMPINT-UHFFFAOYSA-N 436.451 2.833 0 1 IFAF Cc1cccc(C(=O)N2[C@@H](C)COC[C@H]2Cc2cccc(-n3nccn3)c2)c1-n1nccn1 205634968 UFYCDZYJXMCYQI-GHTZIAJQSA-N 443.511 2.629 0 1 IFAF O=C(c1ccc(-n2nnc3cccnc32)cn1)N(c1ncccc1Cl)[C@@H]1CCCNC1 219130038 OZBMIGDQBBMIRA-CQSZACIVSA-N 434.891 2.658 0 1 IFAF C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4C(=C3C[C@H](O)[C@@H]1[C@]2(C)O)C[C@H](O)[C@H]1C[C@@H](O)CC[C@@]14C 255281713 XRMIUPIDCAASQZ-VSWWUBQKSA-N 445.644 2.713 0 1 IFAF COc1ccc(Cc2nc3ccc(C(C)(C)C)nc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956456 BATTWQQZGPKIBB-UHFFFAOYSA-N 444.557 2.876 0 1 IFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(OC)cc(OC)c3[nH]2)c1 587231407 NXXYQJYOFWTHKH-UHFFFAOYSA-N 426.473 2.528 0 1 IFAF CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587760158 IXXDWPPTQHLRPM-AGMRTUQYSA-N 427.314 2.748 0 1 IFAF O=C(O)C1=CN(C2CC2)c2cc(F)c(F)cc2[C@@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962924680 UQJVTLDIAHQLGL-HTAPYJJXSA-N 430.382 2.897 0 1 IFAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3cc4ccccn4n3)cs2)CO1 1772575025 CVBNXPCVRUETLV-ZKTNFTSUSA-N 428.543 2.935 0 1 IFAF O=C(NC1CCOCC1)[C@H]1CCN(c2cnccc2-n2cc(Cl)cn2)CC1(F)F 1857617576 IUUBUNDFNMPBOZ-OAHLLOKOSA-N 425.867 2.678 0 1 IFAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@H]([C@H](C)O)[C@@]12C 2356572491 CGEBAXKFWPIOLH-WCUJMWCJSA-N 448.600 2.881 0 1 IFAF COc1cc2c(cc1OC)[C@@]13CCN(C)C=C4[C@H](C)OC[C@@H]([C@H]4CC1=O)[C@H]3N2C(C)=O 2356610479 MERDGTCHMHALDP-NYYXSSDVSA-N 426.513 2.520 0 1 IFAF CNC(=N)NC[C@@H]1C[C@H]([C@H](O)C[C@H](CCc2ccc(O)c(OC)c2)OC(C)=O)CC[C@@H]1C 2356665699 CLZSXYPDBDXMFN-SGCUAZSXSA-N 449.592 2.812 0 1 IFAF CC(C)NC(=O)N[C@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@@H]12 2356819325 FBIOLFHWJJYTKL-LEWJYISDSA-N 434.496 2.805 0 1 IFAF CC(C)c1cc(C(=O)N2CCC[C@@H](N3CCN(c4ccccc4F)CC3)C2)nc(N)n1 55074644 NORKTBNKMGUBJW-QGZVFWFLSA-N 426.540 2.748 0 3 IFAF CC(C)(C)CC(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3ccccn3)CC2)C1 20463373 RBBUFFHCOQPGRZ-PMACEKPBSA-N 430.593 2.969 0 1 IFAF biogenic C[C@H]1c2c(c(O)c3ncccc3c2OS(=O)(=O)N(C)C)C(=O)N1Cc1ccc(F)cc1 38147692 ICBVLBQDAJSTNX-LBPRGKRZSA-N 445.472 2.982 0 1 IFAF COC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@@H]2[C@@H](CO)O1 95794304 AHFRCHZABWAFHS-ZMUPPCTCSA-N 442.468 2.897 0 1 IFAF Cc1nc(N)ncc1-c1ccc(C2(c3noc(-c4cnn(CC(C)(C)O)c4)n3)CCC2)cn1 96175584 YTRARBBJQRIUSL-UHFFFAOYSA-N 446.515 2.917 0 1 IFAF O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)NC1CCNCC1 96922816 ISYPIAGUMAPPLL-UHFFFAOYSA-N 433.537 2.827 0 1 IFAF C=CC(=O)Nc1cc(N)nc(Sc2c(OCC)nc(N3CCCCC3)nc2OCC)n1 103253570 VNUZBBVKYMEPQO-UHFFFAOYSA-N 445.549 2.912 0 1 IFAF COc1ccc([C@@H]2[C@@H](C(=O)c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC 110652174 QOGNAYAXBGIZOM-JKSUJKDBSA-N 427.438 2.613 0 1 IFAF CC1(C)c2cc(OCCN3CCN(C(=O)CO)CC3)ccc2C(=O)c2c1oc1ccccc21 114802798 YWGFXBXEGNIJKG-UHFFFAOYSA-N 448.519 2.818 0 1 IFAF CC(=O)N1CCN(c2ccc(CN(CC(C)C)S(=O)(=O)Cc3ccccc3)nc2)CC1 147234554 NHDUHHZRXTXZKQ-UHFFFAOYSA-N 444.601 2.738 0 1 IFAF CNCCn1cc(-c2ccnc(C(F)(F)F)c2)nc1C1CCN(c2cc(N)ncn2)CC1 218699832 LIJSSPFKWQAQKO-UHFFFAOYSA-N 446.481 2.940 0 1 IFAF CNC(=O)n1nc(C)c2c1C(=O)N(c1cc(C)c(=O)n(C)c1)[C@H]2c1ccc(Cl)cc1 261191454 ZJANGOZVQMLDFN-KRWDZBQOSA-N 425.876 2.789 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)nc(Cl)c3[nH]2)[C@H](C)O)cc1 586937705 MUNNSTVVKVDXSV-ISVAXAHUSA-N 431.301 2.674 0 1 IFAF COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@@]21N[C@H](N)N(CC(F)F)C1=O 1772640348 QSFIZNNJBHAJRU-BFWSQJNASA-N 435.515 2.741 0 1 IFAF COc1cc(O)c2c(c1C)[C@H](C)[C@](O)(COC(=O)c1c(O)cc(O)c(C)c1C)OC2=O 1857630182 REUACJUQRKZNRP-YTEVENLXSA-N 432.425 2.557 0 1 IFAF CCOC(=O)C1=NN[C@@]2(c3ccc(Cl)cc3)C(=O)N(c3cc(C)cc(C)c3)C(=O)[C@H]12 631876 VSOVJDMDOBUTKW-HTAPYJJXSA-N 425.872 2.864 0 3 IFAF O=C(CSc1ncc(S(=O)(=O)c2ccccc2)c(=O)[nH]1)Nc1ccccc1Cl 13520216 JFUWDJIJFITURH-UHFFFAOYSA-N 435.914 2.987 0 3 IFAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)NCCCOC)C2 199205345 YYBRLAMDCCQYJE-HXOBKFHXSA-N 432.517 2.788 0 3 IFAF C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)[C@@H]1C 9632558 RXRYRPFYOSLBSI-SQGPQFPESA-N 436.574 2.959 0 1 IFAF NCCC[C@@H](N)C(=O)N[C@H](CCc1ccccc1)[C@H](O)c1nc2cc(Cl)ccc2o1 13587014 NQPNCKRXCCBBET-HLIPFELVSA-N 430.936 2.698 0 1 IFAF CC(=O)c1ccc2c(c1)[C@@H](N1CCN(C(=O)c3ccc(F)cc3)CC1=O)[C@H](O)C(C)(C)O2 26278658 BYDWVWULKOTZQU-YADHBBJMSA-N 440.471 2.586 0 1 IFAF CC[C@H](C)NC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 27093972 IJIQMZWXUXFIHX-QXAKKESOSA-N 433.549 2.706 0 1 IFAF CC(=O)N1CCC2(CC1)C[C@@H](NCCc1ccccc1F)c1cc(C(N)=O)ccc1O2 58995230 MCSUYRCNBBFCGC-OAQYLSRUSA-N 425.504 2.962 0 1 IFAF O=S(=O)(N[C@@H]1CCCN(Cc2ccc(OCCO)cc2)C1)c1cccc2cccnc12 95568542 ZWVACULNZPCZHE-HXUWFJFHSA-N 441.553 2.549 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)CC1CCOCC1)O2 95701021 HVOZUFLAMMHOAO-NEXDUCBOSA-N 431.577 2.693 0 1 IFAF O=C(NCC1CCCCC1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(C2=CCCCC2)c3=O)[C@@H]1CO 95879439 DDFOEORWMXSJFK-JFJDKTSWSA-N 425.573 2.753 0 1 IFAF COc1ccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3C(=O)Cc2ccccn2)cc1 95894510 DGLFMVGGHBCJKX-SONWIMMPSA-N 443.503 2.649 0 1 IFAF OC[C@H](O)CN1[C@@H](CCc2ccc3c(c2)OCO3)CC[C@H]1CCc1ccc2c(c1)OCO2 96269929 GGXBGABJPWYTIJ-QHAWAJNXSA-N 441.524 2.896 0 1 IFAF Cc1cc(CNc2nc(-c3ccc(N4CCOCC4)cc3)cc3ncn(C)c(=O)c23)no1 115625065 QJYZVYIZPLQFKK-UHFFFAOYSA-N 432.484 2.741 0 1 IFAF O=C(CN1CCN(CCOc2ccc(OC(F)(F)F)cc2)CC1)Nc1nccs1 169345147 SNTSVRXVDAVBBH-UHFFFAOYSA-N 430.452 2.677 0 1 IFAF CN(C)C(=S)SCC(CSC(=S)N(C)C)C(=O)c1cnn2ncccc12 207743764 XSLFMGGHWMXANN-UHFFFAOYSA-N 427.646 2.688 0 1 IFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc3c(c2)CCC3)no1 221681295 BOZGVLGFGSEXBU-PBFPGSCMSA-N 436.472 2.894 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc3c(cc2[nH]1)NC(=O)CC3 586946522 RCZYXOAXHGBDMY-OAHLLOKOSA-N 440.525 2.880 0 1 IFAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cccc(I)c2[nH]1 586959039 NMJWXWILGPHLBU-OAHLLOKOSA-N 443.266 2.636 0 1 IFAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)Cn1ncn2nccc2c1=O 587859714 KXNHSISYBAADRW-UHFFFAOYSA-N 433.255 2.800 0 1 IFAF CC1=C[C@]2(CC(=O)N1C[C@@H]1CCCO1)N[C@H](C(=O)O)Cc1c(C(F)(F)F)cc(F)cc12 962699291 IHXPHEDQABOATO-QKMWGZLOSA-N 442.409 2.954 0 1 IFAF COc1cc2c(cc1OC)[C@](C(=O)O)(c1cccn1C)N(C(=O)c1ccccc1N)CC2 963160503 RQIIRBBEXJDBPL-XMMPIXPASA-N 435.480 2.651 0 1 IFAF O=C(O)CSc1nc2sccn2c1[C@@H]1N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963232525 OHEBPJAXOQDCJT-GDBMZVCRSA-N 440.506 2.809 0 1 IFAF O=C1NCc2ccc(S(=O)(=O)NCCNC/C=C/c3ccc(-c4cccnc4)cc3)cc21 1857557899 AHWOMMKQMXPJNV-HNQUOIGGSA-N 448.548 2.573 0 1 IFAF COc1ccccc1S(=O)(=O)Nc1ccc2c3c(cc(-n4ccnc4)nc13)C(=O)N2C 1857612648 QARBKDTWLSJGOK-UHFFFAOYSA-N 435.465 2.820 0 1 IFAF CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCC(C)CC3)[C@H](O)CC[C@@H]2[C@@]1(C)CO 2356369934 VEUCYTZKCSNDOW-WLZGJCBXSA-N 438.609 2.936 0 1 IFAF CSc1ccc(C[C@@]2(CCC(=O)NCC(C)(C)N3CCOCC3)CCC(=O)N2)cc1 14993342 WPPITKYXPLCPTL-HSZRJFAPSA-N 433.618 2.607 0 1 IFAF O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCO)OCCc1c[nH]c2ccccc12 29569161 NCPPUHHFPZOIQV-QFIPXVFZSA-N 434.496 2.638 0 1 IFAF CCCCC(=O)N1CCN(c2ccc(N3C[C@H](Cn4cc(C)nn4)OC3=O)cc2F)CC1 43020417 JEOZKAUJIDGMSD-SFHVURJKSA-N 444.511 2.590 0 1 IFAF CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccncc4)cc3)nc21 45337932 VPLAAHHOBJVHMP-UHFFFAOYSA-N 445.487 2.784 0 1 IFAF CCCCC[C@H](O)/C=C/C=C(\C[C@H](O)CO)[C@H](CCCCCCC(=O)O)NC[C@H](C)O 85490922 JRTYBZLZAZUAMC-OFXAZMKMSA-N 443.625 2.918 0 1 IFAF biogenic,in-vitro O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@@H](c3c(Cl)cccc3Cl)[C@H]12 95585616 AMAAVTIAJSORPS-UWVGGRQHSA-N 428.282 2.958 0 1 IFAF CC(C)(C)NC(=O)NCCN1CCO[C@H](CNC(=O)c2cc(Cl)cc(Cl)c2)C1 95590038 VJRFWUNVUAFEDP-MRXNPFEDSA-N 431.364 2.522 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)CC1CC1 95859371 MDOWIWGRMDNVQD-WCJKSRRJSA-N 429.561 2.597 0 1 IFAF O=c1oc2ccccc2n1CCCCN1CCN(CCn2c(=O)oc3ccccc32)CC1 144130937 YSMJVLOUKNJHJV-UHFFFAOYSA-N 436.512 2.600 0 1 IFAF Cn1c(=O)c(S(=O)(=O)c2ccccc2)cc2cnc(Nc3cnc4[nH]ccc4c3)nc21 198722327 XFZNZNXMHPGYRK-UHFFFAOYSA-N 432.465 2.781 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@@H](C)COC[C@H]2Cc2cccc(-n3nccn3)c2)c1 205634996 ARAHFWCCUIXFBE-GHTZIAJQSA-N 443.511 2.629 0 1 IFAF NCCOCCOCCc1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587246374 QPWWRZBIYFHIAY-UHFFFAOYSA-N 438.937 2.552 0 1 IFAF CN(C)[C@@H](Cn1c(O)cc([C@@H](CC(=O)O)C(=O)O)c1O)c1cccc(Br)c1 587941303 UAOUFHGMCZYVMJ-KGLIPLIRSA-N 441.278 2.608 0 1 IFAF CNC(=O)c1c[n+](Cc2ccccc2)ccc1C[C@@H]1Cc2cc(OC)c(OC)cc2C1=O 1772656052 RDLXQEIZUPJJSP-HXUWFJFHSA-O 431.512 2.997 0 1 IFAF CC1(C)C=Cc2c(ccc3c2NC(=O)[C@]32C[C@@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@@H]4C2(C)C)O1 2356477322 RNWRZMCJFWSZOX-PRFMUHPXSA-N 447.535 2.740 0 1 IFAF CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O 2356550913 OASOZYQSSVWTER-IGABQKFOSA-N 440.577 2.921 0 1 IFAF CC(C)(C)[C@H]1COC(=O)CC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 34127184 ZYRGGPKLNWJXMQ-IZRQAOQISA-N 444.572 2.828 0 3 IFAF NCCCNCCCCNCCCNS(=O)(=O)c1ccc(Cl)c(Cl)c1Cl 38451963 JJEYFUQHUDQCEW-UHFFFAOYSA-N 445.844 2.623 0 1 IFAF NC1=N[C@@](c2cccc(NC(=O)c3ccc(Br)cn3)c2)(C(F)F)COC1 113655725 ICJYNQVYBWGPSY-KRWDZBQOSA-N 425.233 2.944 0 1 IFAF C[C@H](NC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2)c1ncccn1 146137289 CMLSDABNAJBTRM-CABCVRRESA-N 437.475 2.929 0 1 IFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Oc4cc(Cl)ccc4Cl)nc23)N1 205050752 AEHJYZPZRGVULC-XGICHPGQSA-N 446.254 2.978 0 1 IFAF CN(C)C(=O)c1cccc(Nc2c(N[C@@H](c3ccccc3)[C@@H]3CCCO3)c(=O)c2=O)c1O 207401085 JBWWOFIQEXLSAB-ROUUACIJSA-N 435.480 2.766 0 1 IFAF CN1CCCN(c2ncc(-c3cccc(N4CCCC[C@H]4C(=O)NCC#N)c3)s2)CC1 299881870 OUKMPGVIVWDEAE-FQEVSTJZSA-N 438.601 2.951 0 1 IFAF Cn1c(=O)c(S(=O)(=O)c2ccc(F)cc2F)cc2cnc(Nc3ccccn3)nc21 653793685 QCZMSTKLWLNERA-UHFFFAOYSA-N 429.408 2.578 0 1 IFAF COC(=O)C(=O)C[C@]1(c2ccc(OC)cc2OC)NCCc2c(OC)ccc(Cl)c21 963269925 MUZZIAHLFVAGPV-JOCHJYFZSA-N 433.888 2.887 0 1 IFAF CO[C@@H]1O[C@@H]2O[C@]3(CC[C@]2(O)[C@@H]1O)[C@H](C)C[C@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@]13C 2356387070 GSXSRLNHVCOZGT-XYWMVBOLSA-N 426.550 2.761 0 1 IFAF O=C1C[C@H](C(=O)N(C[C@H]2CCCO2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)CS1 13116550 LNKWBWHOWAEXJE-FBBABVLZSA-N 445.585 2.859 0 3 IFAF C=C[C@](C)(O)C[C@H](O)[C@]1(C)C2=C([C@H](OC(C)=O)C[C@@H]1C)[C@](C)(COC(C)=O)C(=O)CC2 14758372 QIFOGQJGAIFKAU-DXPHVIDISA-N 436.545 2.881 0 1 IFAF biogenic Cc1ccc(S(=O)(=O)N2CCN(c3nc(-n4cccn4)nc4ccccc34)CC2)cc1 36382619 SWTVNMCPNQPGNQ-UHFFFAOYSA-N 434.525 2.635 0 1 IFAF CS(=O)(=O)c1ccc(Oc2cc(OCCO)cc(C(=O)Nc3nccs3)c2)cc1 38428722 BBEMQDVKHJMPAU-UHFFFAOYSA-N 434.495 2.962 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2 95726139 GHPDCTDSYMTGDH-MALDQQLGSA-N 438.528 2.502 0 1 IFAF O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1CC1CC1 95866959 SZZORFBTZKFJMD-CJTFWIGWSA-N 433.552 2.558 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)CC1 169365754 YNJVCNKZQNAPMV-PBSDQKDISA-N 435.568 2.651 0 1 IFAF COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(NC[C@H]2CCOC2)n1 169705072 UXPWORMTIRDNKG-CQSZACIVSA-N 447.923 2.803 0 1 IFAF COCCN1CCN([C@@H](CN2CCC(N3CCCCC3)CC2)c2ccc(OC)cc2)CC1 198339325 WNNWSOVHZCBFDU-SANMLTNESA-N 444.664 2.951 0 1 IFAF O=C1COc2cc3[nH]c(CS(=O)(=O)Nc4ccc(N5CCCCC5)cc4)nc3cc2N1 586951561 YMOKCBRQQJTIOX-UHFFFAOYSA-N 441.513 2.826 0 1 IFAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3ccn(CC(F)F)n3)cs2)CO1 1772600544 VLPCCGAGIGLCDG-YMNVWFMLSA-N 442.517 2.748 0 1 IFAF O=S1(=O)CC[C@@H](CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1 1772610481 JYSRNWDCGVBURG-VIFPVBQESA-N 439.943 2.583 0 1 IFAF COc1ccc(CC(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4[nH]c(=N)nc(O)c34)cc2)c1 1857547515 UOZOJZZNBFZRTI-UHFFFAOYSA-N 447.451 2.555 0 1 IFAF CC(C)CN1C(=S)N(Cc2ccc(-c3ccccn3)cc2)[C@H]2[C@@H]1[C@@H]1C[C@H](O)[C@@H]2OC1=O 2356520523 PCRSFXCYCLILHO-ZONLJJFTSA-N 437.565 2.851 0 1 IFAF CC(C)(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN 13492684 FHUQJXVVSIBATN-QFIPXVFZSA-N 448.652 2.861 0 1 IFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4c(F)cccc4F)c3)nc2n(CCC)c1=O 35818717 QZQKNNNGAPXOFV-UHFFFAOYSA-N 428.443 2.896 0 1 IFAF CC(=O)NCCNC(=O)c1cnc(N2CCOCC2)nc1-c1ccc(-c2ccccc2)cc1 82154195 PUEBHTKALCJGJH-UHFFFAOYSA-N 445.523 2.513 0 1 IFAF O=C(c1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95795695 NJAGQZRFVGVPNU-WPFOTENUSA-N 431.467 2.699 0 1 IFAF O=C(c1ccncc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95798164 KMROYMYNBGOWDL-WPFOTENUSA-N 431.467 2.699 0 1 IFAF O=C(C[C@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1 95906667 XHVPXRPDTSKFBG-AQNXPRMDSA-N 435.952 2.663 0 1 IFAF CC[C@@](C)(CNC(=O)c1ccc(NC(=O)N2Cc3cccnc3C2)cc1)N1CCOCC1 166614505 IGGLFYBXBUXAIN-DEOSSOPVSA-N 437.544 2.860 0 1 IFAF O=C(COC(=O)[C@@H]1C[C@H]2C=C[C@@H]1C2)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 169295515 QXNIAWXOIMCJBX-SQGPQFPESA-N 432.542 2.945 0 1 IFAF COc1ncc(F)cc1[C@@H]1CCCN1c1ccn2ncc(C(=O)Nc3cc(C)n[nH]3)c2n1 169704303 KUMKUBXRGRIPEY-INIZCTEOSA-N 436.451 2.897 0 1 IFAF COCCN1CCN([C@H](CN2CCC(N3CCCCC3)CC2)c2ccc(OC)cc2)CC1 198339335 WNNWSOVHZCBFDU-AREMUKBSSA-N 444.664 2.951 0 1 IFAF Nc1ncc(-c2ccc(-c3ccccc3NS(=O)(=O)N3CCOCC3)cc2F)cn1 224687758 WOMZBQKZSQKENC-UHFFFAOYSA-N 429.477 2.521 0 1 IFAF CS(=O)(=O)Nc1ccccc1Cc1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1 586950067 OHIHHKYVSCPVSQ-UHFFFAOYSA-N 433.433 2.819 0 1 IFAF O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3ccc4c(Br)c[nH]c4c3)N2C(=O)[C@@H]2CCCN12 963218818 JHPNTGBJTDLBJV-BQFCYCMXSA-N 440.301 2.501 0 1 IFAF Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)[C@@H](c3cccc(F)c3)C2)nc1 1772576343 NAORBRQBBGOLPW-HXUWFJFHSA-N 431.533 2.744 0 1 IFAF COc1ccc(COc2ccc([C@@H](C)N(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)cc1 1857604673 UWLFIJINUMRYFK-CQSZACIVSA-N 431.500 2.982 0 1 IFAF COc1cc(C[C@@H]2O[C@H](CC(=O)c3ccc(OC(C)=O)c(OC)c3)C[C@H]2O)ccc1O 2356384164 CDAYVZMQSSXTQP-PERKRYKHSA-N 430.453 2.669 0 1 IFAF O=C(O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CSCc1ccccc1 13533718 SZRHFBSJKYTCPW-HNNXBMFYSA-N 437.315 2.920 0 1 IFAF CC(C)S(=O)(=O)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N 27880038 CDDOEKGKHAUJAE-UHFFFAOYSA-N 426.477 2.840 0 1 IFAF CCCCOC(=O)N[C@H](Cc1ccccc1)C(=O)C[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O 28757039 SJZSCNBOYIWMHJ-BHIYHBOVSA-N 432.517 2.795 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)c2cnccn2)C1 82199498 GXNQWDHEPUEGAY-IRLDBZIGSA-N 440.544 2.634 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@@H]1C 95692059 CAPXFCIRSRTCCK-DMPWYTOCSA-N 445.560 2.778 0 1 IFAF COc1cc(C(C)C)c(Cn2cnc3c(N)nc(N)nc32)cc1I 96272714 QUSPIHRQYSRZAT-UHFFFAOYSA-N 438.273 2.776 0 1 IFAF C[C@H]1CN(C)C2(CCC2)CN1C(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C 114183057 OBMUEKHMNXNTAP-HNNXBMFYSA-N 437.548 2.786 0 1 IFAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(Br)c(O)c4[nH]3)c2N)C1 586954966 KBUYDNDUDIEXJN-UHFFFAOYSA-N 437.319 2.598 0 1 IFAF Cn1ncc(Br)c1C(=O)Nc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587367315 VZDSCQQLOJKJPJ-UHFFFAOYSA-N 441.245 2.851 0 1 IFAF CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587581122 GEQZOTIAIIVIBY-WIRVKHDMSA-N 425.437 2.523 0 1 IFAF CCOC(=O)[C@@H]1[C@H]2CN(C(=O)c3ccc(C[C@@H]4CC[C@H]([C@H](O)c5ccccc5)N4)cc3)C[C@H]21 653803311 SDPATRJYTSCCAP-NCIBGLJCSA-N 448.563 2.964 0 1 IFAF C[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 1772589619 BECBIXJSTIGKCD-CZUORRHYSA-N 429.471 2.825 0 1 IFAF CCOC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccc(F)s3)c3ncccc23)[nH]c1=N 1857540864 FCUFOTVYBIVYNE-UHFFFAOYSA-N 442.480 2.725 0 1 IFAF CC(C)CS(=O)(=O)N[C@H]1CC[C@H](Nc2ncc3c(-c4ccccn4)n[nH]c3n2)CC1 1857585791 ADZMXFUPLXJFOI-SHTZXODSSA-N 429.550 2.713 0 1 IFAF C[C@@H](C=C[C@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356622188 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261077773 BEFXBKXMWVRFJI-IRNNPGBSSA-N 437.544 2.699 0 1 IFAF COc1ccc(Cc2nnc(NC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]34)s2)cc1 504234487 ICMOJEHIFSRVKX-RLFYNMQTSA-N 447.586 2.802 0 1 IFAF biogenic CCOc1ccccc1[C@@](N)(c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)C(F)(F)F 587091933 JGSMWGJUXRTGDO-GOSISDBHSA-N 442.463 2.977 0 1 IFAF O=S(=O)(NCc1nc2c(F)cnc(Br)c2[nH]1)c1ccc(F)c(F)c1F 587134646 SQELUQPWNXOVJH-UHFFFAOYSA-N 439.188 2.755 0 1 IFAF CCCCN(C)C(=O)CCCCN1C(=O)[C@@H]2C[C@H](OCC)[C@H](OCC)C[C@H]2NC1=S 618016411 METVUKRHKZGDKP-AKHDSKFASA-N 441.638 2.721 0 1 IFAF COCCN1CC(=O)N2C[C@@H](c3ccccc3OC)c3c([nH]c4ccccc34)[C@]2(C)C1=O 2131076 PMTSKOSSJVLASK-AVRWGWEMSA-N 433.508 2.854 0 1 IFAF biogenic COc1cc(C)c(CN2CCC3(CC[C@@H](CNC(=O)c4ccnn4C)O3)CC2)cc1C 11868388 WLHYFVJIHUSWNC-FQEVSTJZSA-N 426.561 2.989 0 1 IFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ncccn4)CC3)c(C(F)F)c21 27857504 MNBGXKCWUARTEL-UHFFFAOYSA-N 447.417 2.913 0 1 IFAF CC(=O)N1CCN(C[C@H](C)NC(=O)c2cc3c(-c4ccccc4F)nn(C)c3s2)CC1 45388727 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CCOc1cc(NC(C)=O)ccc1C(=O)NN1C(=O)CS[C@@H]1c1ccc(O)c(OC)c1 1660599 KXOLTSWJLMEOTO-OAQYLSRUSA-N 445.497 2.677 0 1 IFAF C[C@H]1CCC[C@H](NC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCCC4)cc3c2=O)[C@@H]1C 4111692 NSSUXYQMXSEYIM-YRNRMSPPSA-N 445.585 2.878 0 1 IFAF COc1cccc(Cn2c(=O)c(-c3ccc(F)cc3)nc3cnc(N4CCOCC4)nc32)c1 4238920 XLQXNJTTZLNORS-UHFFFAOYSA-N 447.470 2.886 0 1 IFAF Cc1ccc(S(=O)(=O)NCCCCOc2ccc(Cc3cnc(N)nc3N)cc2)cc1 13532494 BXUKXQCTXHHKOD-UHFFFAOYSA-N 441.557 2.678 0 1 IFAF N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCCc1ccccc1 13583509 MEWPEMCLAQRYBC-DQEYMECFSA-N 443.547 2.574 0 1 IFAF O=C(O)Cn1c(=O)c2ccc(Cl)cc2n(Cc2ccc(Br)cc2F)c1=O 13649865 YHTPUQDWEZVEGH-UHFFFAOYSA-N 441.640 2.851 0 1 IFAF CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(C)C 13833748 CQPKNOWRJNOBOI-MOPGFXCFSA-N 433.549 2.564 0 1 IFAF CC1(C)C=Cc2c(ccc3c2NC(=O)[C@]32C[C@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@@H]4C2(C)C)O1 31165668 RNWRZMCJFWSZOX-UVZSNKINSA-N 447.535 2.740 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4ccnnc4)nc4ccccc34)CC2)cc1 36382623 FXHIYLMAYZYSIM-UHFFFAOYSA-N 446.536 2.906 0 1 IFAF CN(C)CCNC(=O)c1cccc(-c2cc(-c3ccc(N4CCN(C)CC4)cc3)[nH]n2)c1 66102917 QAQWPWFBJVAUGI-UHFFFAOYSA-N 432.572 2.787 0 1 IFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)c(F)c2)no1 221666965 DNFOGQQVCPUNRQ-GPCCPHFNSA-N 432.387 2.684 0 1 IFAF CC(=O)O[C@H]1[C@H]2OC(C)(C)O[C@H]2[C@@H]([C@H]2COC(C)(C)O2)O[P@@]1(=O)c1ccccc1 299820685 HMNHGADPRMRMRU-HDFYWBDDSA-N 426.402 2.550 0 1 IFAF CC(=O)N[C@H](Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1)c1ccc(Br)cc1 586984544 GOLYTKGIWMPUIO-OAHLLOKOSA-N 438.303 2.992 0 1 IFAF CN1CCN(c2ccc3nc(Cc4nnc(NC(=O)OC(C)(C)C)s4)[nH]c3c2)CC1 587024383 XVKSPCUYGZFNMB-UHFFFAOYSA-N 429.550 3.104 0 1 IFAF CCOC(=O)C(=O)C[C@]1(c2ccc(OC)c(OC)c2)CC(=O)c2cc(C)cc(N)c2O1 587401773 YGIOMWDKONZXLR-QHCPKHFHSA-N 427.453 2.977 0 1 IFAF CN1C(=N)N[C@](C)(c2sc(-c3nnc(-c4ccncc4)o3)cc2Cl)CS1(=O)=O 1772617094 TUZPFJIPIZPFOY-INIZCTEOSA-N 438.922 2.528 0 1 IFAF COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]41)CC[C@H]1CN4C[C@H](C)[C@@H](C[C@@H](O)[C@@]12COC(C)=O)[C@H]43 2356857044 SGBDRJVGMPDBGK-MIMZSNPISA-N 429.557 2.547 0 1 IFAF Cc1c2cnn(CC(=O)NC[C@H]3CCCO3)c(=O)c2c(C)n1Cc1ccc(Cl)cc1 20417206 XFEOXQNCLWRWEP-GOSISDBHSA-N 428.920 2.812 0 1 IFAF CCOC(=O)[C@@H](CCc1ccccc1)O[C@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 28755623 JNGVBETXENHKFM-ZPMCFJSWSA-N 439.508 2.994 0 1 IFAF O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccccc1 29133281 JTROBHIBXSVMKT-ZENJXJHVSA-N 446.547 2.755 0 1 IFAF N=C(N)c1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)cc1F 34480135 ZFDWMVFQODXKMG-LEAZDLGRSA-N 442.441 2.708 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)NC[C@H]1C 95688276 VZUNZOIZJCTHIO-PNCHPQGNSA-N 439.556 2.961 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95855562 YMNPOIDUJWEILH-MRUHUIDDSA-N 432.565 2.580 0 1 IFAF COCCn1c(SCC(=O)N2C[C@@H](C)O[C@H](C)C2)nc2c3ccccc3nc-2c1O 102246102 WNBHIYSDQYMKTR-ZIAGYGMSSA-N 430.530 2.616 0 1 IFAF COc1cnc(C(=O)Nc2ccc(F)c([C@]3(C(F)F)COCC(N)=N3)c2)c(Cl)c1 113655103 RPHZZKXVDZPWGK-SFHVURJKSA-N 428.798 2.983 0 1 IFAF CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)CCNC(=O)OC(C)(C)C 148645035 ZOAGAKNEKBSXKX-UHFFFAOYSA-N 446.589 2.863 0 1 IFAF CC(C)C(=O)N1CC[C@H](CNC(=O)c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 167457035 HENBLOLUFWBSOW-QGZVFWFLSA-N 435.528 2.864 0 1 IFAF O=C(Nc1ncc(Br)s1)[C@@H]1[C@@H]2CC[C@H]([C@H]1C(=O)NCCCCO)C21CC1 168400006 CYELOLARJMLOKR-ZMJPVWNMSA-N 442.379 2.785 0 1 IFAF CC1(C)OC(=O)C=C[C@]2(C)[C@@H]3C[C@@]4(C)C(=O)[C@@]5(C)C[C@]3(CC[C@@H]12)[C@@]41COC(=O)[C@H]1[C@H]5O 169639579 SJSNDUDHAXBERS-ABGUQTIISA-N 428.525 2.820 0 1 IFAF COc1cc([C@H]2C3=C(Cc4c2cc2c(c4OC)OCO2)C(=O)OC3)cc(OC)c1OC 200214202 IERBMDPXUCMJTK-LJQANCHMSA-N 426.421 2.991 0 1 IFAF O=C1N[C@@H](c2ccccn2)CC[C@H]1C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1 209075711 WNJODDCZYSVLGQ-FYYLOGMGSA-N 442.519 2.787 0 1 IFAF COc1cnc2c(Nc3ccc(F)c([C@]4(CF)N=C(N)O[C@H]5C[C@H]54)c3F)nccc2n1 220653168 BXSMSABDFNJYGN-OUWCAGMASA-N 430.390 2.953 0 1 IFAF C[C@H](O)[C@@H](C)C(=O)O[C@H](C)C/C=C\C=C\[C@H]1CC[C@]2(C[C@@H]3OC[C@](C)(C(=O)O)[C@@H]3O2)O1 238757906 HITJIMVQWUIHFQ-MAOLOUNLSA-N 438.517 2.591 0 1 IFAF N[C@@H](Cc1ccc(I)cc1)c1nc2nc(Br)c[nH]c-2n1 587183660 GDCZNXFUSCQXPM-VIFPVBQESA-N 444.074 2.914 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C2/NCCNC2=O)(c2ccccc2)N1 587790514 DCYYACBJNDEZJG-LLMYDLJTSA-N 430.321 2.969 0 1 IFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1ccc(N2CCOCC2)nc1 587870183 XRYNJEDEVYTEIH-UHFFFAOYSA-N 433.390 2.893 0 1 IFAF COc1ccc([C@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(OCC(=O)O)c1 962972068 TZOJLXZYRWUIHR-XOBRGWDASA-N 441.814 2.953 0 1 IFAF CC(=O)N(C)[C@H](C)[C@]1(c2ccc3c(c2)OCO3)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963239165 ZZGFFOKKNCFRHF-ZQQFWJGBSA-N 447.491 2.673 0 1 IFAF C[C@](O)(CNC(=O)[C@@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1)C1CC1 1857751409 YZIQRCMGQCJPAB-ZCYQVOJMSA-N 432.524 2.917 0 1 IFAF CCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1=O 8606987 LTEKYZOLYJOVKG-UHFFFAOYSA-N 443.525 2.892 0 3 IFAF O=C(Nc1ccc(F)cc1)[C@H](c1cccc(F)c1)N1CCN(CC(=O)N2CCCC2)CC1 199247710 RMWYFEXFPOEWPN-QHCPKHFHSA-N 442.510 2.885 0 3 IFAF Cc1cnc(NCCc2ccccc2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1CN 13553593 WWAIEGHGWBOXJL-UHFFFAOYSA-N 439.947 2.635 0 1 IFAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCCO)CC(=O)N12 15955098 XBYFOTWCMIAKLK-YKSBVNFPSA-N 433.508 2.634 0 1 IFAF biogenic CCn1c(=N)n(CCOCCOCCn2c(=N)n(CC)c3ccccc32)c2ccccc21 19901283 FSBAHSGCRODNJN-UHFFFAOYSA-N 436.560 2.931 0 1 IFAF CC(=O)OCCN1CCN(C[C@@H]2c3c(C)c(OC(C)=O)c(C)c(C)c3OC2(C)C)CC1 22934291 MNQXTSAKMDYOIF-HXUWFJFHSA-N 432.561 2.972 0 1 IFAF CCNC[C@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC(F)(F)F)c3c2F)C1 25962839 ZZNFWBPQXYSWJZ-SNVBAGLBSA-N 433.377 2.976 0 1 IFAF O=C(O)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccccn2)s1 27518754 YXXPZIJDDIJKDH-INIZCTEOSA-N 428.491 2.579 0 1 IFAF O=C(NCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1 28641682 BKSKSEWIBBBRSQ-UHFFFAOYSA-N 440.931 2.607 0 1 IFAF in-vivo CN(C)C[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1 64540068 PEIVQINSXIEBQD-KRWDZBQOSA-N 426.952 2.680 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C 95690017 OTCOGNWSMBTRMR-WJONJSRFSA-N 445.560 2.778 0 1 IFAF N[C@@H](C(=O)N1CCC[C@@H]1C(=O)NC[C@H]1CC[C@H](N)CC1)C(c1ccccc1)c1ccccc1 100803877 SEBIKUOIXHBWMY-FKFVHYFGSA-N 448.611 2.771 0 1 IFAF CC1(CC(=O)N2CCC3(CC2)C[C@@H]3CNC(=O)N2Cc3ccncc3C2)CCOCC1 205732629 YQPSPAFFTSSKRG-HXUWFJFHSA-N 426.561 2.942 0 1 IFAF N=c1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N[C@H]3CC[C@H](O)CC3)cc2F)c[nH]1 473238150 ZWXUTJKADJPPDK-QAQDUYKDSA-N 442.516 2.944 0 1 IFAF CCCCNS(=O)(=O)c1ccc2nc([C@@H]3CCCC[C@@H]3C(=O)NCCOC)[nH]c2c1 587230817 MUPCHGOQRSYGFL-SJORKVTESA-N 436.578 2.678 0 1 IFAF CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N(C)C)cc2)CC(=O)c2cc(C)cc(N)c2O1 587408076 DQSVWIJEVSTMKA-JOCHJYFZSA-N 446.525 2.641 0 1 IFAF COc1cc2c3c(c1)O[C@]1(c4c(O)cccc4C(=O)c4cc(CO)cc(O)c41)[C@@H](C2)C3=O 587449936 KKVFXQCIRDUASP-LMKMVOKYSA-N 430.412 2.834 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(C=C(c3nn[nH]n3)Oc3c(N)cccc32)N1 587793672 KCHSJXKFOVHXMG-AYLIAGHASA-N 443.280 2.895 0 1 IFAF Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)[C@H](c3ccccc3F)C2)cn1 1772612369 NOIHCLILHXRIAE-NRFANRHFSA-N 431.533 2.744 0 1 IFAF CNC(=O)c1cnc(Nc2ccc3n[nH]cc3c2)cc1N[C@@H](c1ccccc1)[C@H](O)CO 1772644529 HYRYSASVBDNXAO-IRLDBZIGSA-N 432.484 2.568 0 1 IFAF N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)NC1C2CC3CC(C2)CC1C3 1857636158 ZFTRBMKWESETCV-ZAEAZTKVSA-N 434.584 2.970 0 1 IFAF CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc1-2 1857652502 AECGDPISJWJVMA-UHFFFAOYSA-N 447.568 2.885 0 1 IFAF COc1cc(C2=NCCN2)ccc1OCCCCOc1ccc(C2=NCCN2)cc1OC 1996110 DSPLSDBZEFMCOH-UHFFFAOYSA-N 438.528 2.641 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)Cc2ccccc2OC)C1 4202218 HKKFCJNLODWJLW-IRLDBZIGSA-N 439.556 2.923 0 1 IFAF C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1S(=O)(=O)c1ccc(C(C)(C)C)cc1 13804097 XMILVXPPOUIKMM-FZKQIMNGSA-N 436.496 2.519 0 1 IFAF Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)OCc4c(Cl)cccc4O3)O2)c(=O)[nH]c1=O 26726823 IMUOYDBGQMLQRT-FKHOADLQSA-N 426.749 2.686 0 1 IFAF O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)C2CCCC2)CC1 40936142 FMZBOHDOXHDWPM-UHFFFAOYSA-N 444.535 2.989 0 1 IFAF O=C(Nc1cccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12)c1ccccc1 40954059 GDDBKURUXLFLCG-UHFFFAOYSA-N 432.411 2.722 0 1 IFAF O=C(NCc1ccc(F)cc1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(C2=CCCCC2)c3=O)[C@@H]1CO 95881436 NDSDOOPKNRYURC-JFJDKTSWSA-N 437.515 2.512 0 1 IFAF CCN1CCN(c2cc3cc[nH]c(=O)c3c(Nc3ccc(N4CCOCC4)cc3)n2)CC1 96174440 UEWIEMDRYRSCHR-UHFFFAOYSA-N 434.544 2.645 0 1 IFAF Cc1cn(C[C@H]2C[C@H](OCc3ccccc3)[C@@H](COCc3ccccc3)O2)c(=O)[nH]c1=O 140809349 QFOUVVKTVFXULX-XPWALMASSA-N 436.508 2.805 0 1 IFAF C[C@]12C[C@@]34COC(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@@H](C[C@@H]1C4)O2 195223600 GUDBDPPLQKZBPQ-KPLRRZTOSA-N 445.468 2.652 0 1 IFAF O=C1CCc2cc(S(=O)(=O)N[C@@H](C(=O)Nc3nccs3)c3ccccc3)ccc2N1 618007257 QCZFFCBVCZYUQS-GOSISDBHSA-N 442.522 2.686 0 1 IFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C[C@@H]3CC3(F)F)n2)cc1OC(F)F 653775776 BJUGWGXEIGYFGC-WOPDTQHZSA-N 425.386 2.897 0 1 IFAF CCN1C(=O)[C@]2(N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c2cc(Br)ccc21 963527547 PNRMUSDHVDZICD-MGPUTAFESA-N 431.286 2.672 0 1 IFAF C[C@@H]1COCCN1c1nc(N2C[C@@H]3COC[C@H]3C2)nc2[nH]c(-c3cccc4[nH]ccc34)nc12 1772586743 RMEKIIKTXNLDHE-BZUAXINKSA-N 445.527 2.809 0 1 IFAF COc1cccc(NC(=O)N[C@@H]2CO[C@@H]3[C@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)c1 2356871756 YKZOPBKTOIKJKU-HNBVOPMISA-N 437.456 2.514 0 1 IFAF CCOc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCOCCO 4205709 RYDHSGOPVSVZGG-TZIWHRDSSA-N 432.904 2.956 0 1 IFAF CN(C)CC(C)(C)CNC(=O)[C@H]1CC(=O)c2sc(NC(=O)c3cccs3)nc2C1 11838994 QPGXOQHKSTZMCV-GFCCVEGCSA-N 434.587 2.906 0 1 IFAF COCCN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc(OC)c(OC)c2)C1=O 26771866 XLFXKEORUZCZNB-NTKDMRAZSA-N 449.507 2.516 0 1 IFAF biogenic COc1ccc([C@H]2OC(c3cc(OC)c(OC)c(OC)c3)=NN2C(C)=O)cc1OC(C)=O 45245564 BCGUXEJRYGTIIU-JOCHJYFZSA-N 444.440 2.885 0 1 IFAF NCCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82074348 MCCLXILWHKVFIJ-SFHVURJKSA-N 425.510 2.627 0 1 IFAF CN(C)C(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1 95797190 XPKHBHSMJCFLDQ-SLYNCCJLSA-N 443.544 2.674 0 1 IFAF COc1cc2c(cc1OC)[S@@](C)(=O)=NC(N1CCN(C(=O)c3ccccc3)CC1)=N2 101765371 VQRGLTXANHUCFD-SSEXGKCCSA-N 428.514 2.620 0 1 IFAF CC(=O)O[C@H](C)C(=O)Nc1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccccc3)nc2n1 139404262 BQDPTUSOTVLDOT-LSDHHAIUSA-N 435.484 2.807 0 1 IFAF C=c1[nH]n(-c2ccccc2)c(=O)/c1=C(/c1ccccc1)N1CCN(c2ccccc2C)CC1 169715664 GFJHQHZGLZAQEQ-RQZHXJHFSA-N 436.559 2.863 0 1 IFAF CNS(=O)(=O)c1ccc(CCc2nc3ccc(I)cc3[nH]2)cc1 586946563 MDHPUHRFJKPILJ-UHFFFAOYSA-N 441.294 2.861 0 1 IFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1c1cnn([C@H]2CCS(=O)(=O)C2)c1 587615132 WJGSRCFLOLJOBF-XQAUZQBESA-N 426.450 2.651 0 1 IFAF CC(C)(C)OC(=O)N1C[C@@H]2CC(C(=O)O)C[C@H](C1)C21NCCc2nc3ccccn3c21 962989378 ZYOJCGUDOJUTLU-ANDDNEBPSA-N 426.517 2.653 0 1 IFAF COc1ccc(OC)c(CCn2cnc3sc4c(c3c2=O)CC[C@H](C(=O)N(C)C)C4)c1 1857592416 FZCDZTJYZBKDBO-HNNXBMFYSA-N 441.553 2.911 0 1 IFAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1[C@H](O)C(=O)[C@H]1[C@@H](C)C(=CC(=O)OCCN(C)C)CC[C@H]12 2356539122 DFDLSTQZQLKKOB-JOSGJLNISA-N 449.588 2.609 0 1 IFAF Nc1nc(NC[C@H]2CCCN2Cc2c(F)ccc(F)c2F)nc2nc(-c3ccco3)nn12 13612490 NQVUXEIPELMACW-LLVKDONJSA-N 444.421 2.855 0 1 IFAF COc1cc2nc(N3CCC(N4CCCC4)CC3)nc(N3CCOCC3)c2cc1OC 45495958 UTMOORUXJLKCML-UHFFFAOYSA-N 427.549 2.548 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C)C[C@H]1C 95688055 GARHGCCDQWJXEB-PZPWOCDFSA-N 444.532 2.671 0 1 IFAF O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(CN3CCCC3)ccc1-2 220155830 PRYMMWVFXOBPGK-IBGZPJMESA-N 446.507 2.676 0 1 IFAF CC(C)=CC(=O)O[C@@H]1[C@@H](O)[C@]2(C)[C@@H]([C@@H](C)O)CC[C@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 255260023 PVDJUIWLHWTBRV-DHBIQKSTSA-N 448.600 2.881 0 1 IFAF O=C1C(=O)N(C[C@@H](CO)NCCNc2ccnc3cc(Cl)ccc23)c2ccc(F)cc21 299835566 XKZHQXLRDKWSOU-HNNXBMFYSA-N 442.878 2.619 0 1 IFAF NS(=O)(=O)c1ccc(NC(=S)Nc2cccc(I)c2)cc1 584904797 JXJJQOHWSVYHLS-UHFFFAOYSA-N 433.296 2.748 0 1 IFAF in-vitro O=S(=O)(c1cc(-c2nc3c(O)nc(O)nc3[nH]2)ccc1Cl)N1CCc2ccccc21 586956674 RWJQSALGNDFLJX-UHFFFAOYSA-N 443.872 2.836 0 1 IFAF O=C1Oc2ccc(O)cc2C(=O)[C@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1 587563390 SCTMGQIZORTCSW-VQIMIIECSA-N 443.415 2.886 0 1 IFAF CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2NCCc3cc(C)c(F)cc32)CC1 962377816 SNLMTXMOZHCWBB-QFIPXVFZSA-N 435.547 2.827 0 1 IFAF CC(=O)c1nn(CC(=O)N2[C@@H](C(=O)NC[C@@H]3CCCC3(C)C)C[C@H]3C[C@H]32)c2cnccc12 1772599007 ZPIYVNGMWWIEIG-UKBAYJJMSA-N 437.544 2.566 0 1 IFAF CCOC(=O)[C@]12CCCC=C1N(CCCOC)C(=O)[C@@H]2CC(=O)NCc1ccccc1 203466674 HSIHMIYFEZLYDJ-CYFREDJKSA-N 428.529 2.805 0 3 IFAF O=C(N[C@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@H]2C1)c1cnccn1 25199280 GDXGEAYLKDQOGE-HNAYVOBHSA-N 433.493 2.560 0 1 IFAF biogenic CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCSc2nccn2C)CC1 27980218 KWTFAQJKGMTQRQ-UHFFFAOYSA-N 430.574 2.963 0 1 IFAF COc1ccc(NC(=O)C[C@@H]2CCc3cc(Br)cc4[nH]c(=O)c(=O)n2c34)cc1 29327358 ZMQKGIWFNQBKSX-AWEZNQCLSA-N 444.285 2.977 0 1 IFAF CCN(C[C@@H](C)NC(=O)OCc1cncs1)C[C@@H](C)NC(=O)OCc1nccs1 49032731 QURAXYQDHTYNMN-ZIAGYGMSSA-N 441.579 2.851 0 1 IFAF O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95798158 KMROYMYNBGOWDL-ZDXQCDESSA-N 431.467 2.699 0 1 IFAF O=C([C@@H]1N[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@H]1CO)N1CCc2ccccc2C1 95880981 PTLMKOUWIZIOMC-YQIMAOPZSA-N 445.563 2.642 0 1 IFAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95889442 ANBHAEVZQGXPDF-QILLFSRXSA-N 444.509 2.944 0 1 IFAF CCCN1CCN(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)[C@@H](C)C1 149026783 PLLFYLZPYZELKV-HNNXBMFYSA-N 425.537 2.644 0 1 IFAF CC(C)=CC(=O)O[C@@H]1[C@@H](O)[C@]2(C)[C@@H]([C@@H](C)O)CC[C@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@H]12 255260022 PVDJUIWLHWTBRV-ARCYICDHSA-N 448.600 2.881 0 1 IFAF COC(=O)c1cc2[nH]c(CCC(=O)Nc3nnc(-c4ccncc4)s3)nc2cc1OC 587024430 ZUMFGTXRHXEMPV-UHFFFAOYSA-N 438.469 2.843 0 1 IFAF CCOC(=O)c1cnn(-c2ccc(-c3nc4c(O)nc(O)nc4[nH]3)cc2)c1C(F)(F)F 587115277 QVOUVQJXCVEMEW-UHFFFAOYSA-N 434.334 2.812 0 1 IFAF CN(C)CCOc1ccc2c3c(c(=O)oc2c1)CN(C(=O)c1ccc(C(=O)O)cc1)CC3 1857583287 QSABLWKAFNXKQN-UHFFFAOYSA-N 436.464 2.630 0 1 IFAF CN=c1[nH]c2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)NCc1cccs1 2356304880 HFZLLPZKSYXNBO-QRISMSBMSA-N 449.642 2.790 0 1 IFAF COC1=C([S@](C)=O)C2=C3c4c(c5cc(O)ccc5n4[C@H](NC(C)=O)C2)C=CN(C)[C@H]13 2356856878 SEGWBULWTFVKBT-FSKXATTISA-N 425.510 2.674 0 1 IFAF Nc1nc(NC[C@H]2CCCN2Cc2cc(F)c(F)cc2F)nc2nc(-c3ccco3)nn12 13612486 JLEKGSPJUIXPIU-GFCCVEGCSA-N 444.421 2.855 0 1 IFAF COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(sc5cncnc54)c3=O)C[C@@H]21 13807899 WWSGGSPLXKFAEN-XJKSGUPXSA-N 449.536 2.777 0 1 IFAF CCOC(=O)[C@@H](CCc1ccccc1)O[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 28755620 JNGVBETXENHKFM-MTNREXPMSA-N 439.508 2.994 0 1 IFAF O=C(O)C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCCc1ccccc1 29325622 HVQCQDNTJJWKCH-NRFANRHFSA-N 440.521 2.710 0 1 IFAF Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCCC2 34480422 LQAYFYWMQKQPPJ-UHFFFAOYSA-N 446.599 2.919 0 1 IFAF Nc1ccc([C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@@H]2N)cc1 40492063 DHEIORAGGLVSDE-YJBOKZPZSA-N 440.450 2.826 0 1 IFAF CC(C)CNC(=O)[C@H](C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H]2c3ccccc3C(=O)N21 43746548 ZSCWQEMHSRKYMF-XFEAKLGESA-N 444.535 2.915 0 1 IFAF biogenic O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccc(I)cc2)cc1 72107185 RZLKJEXPQFCUPY-UHFFFAOYSA-N 444.250 2.589 0 1 IFAF C[C@H]1CNc2c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccncc3)c(=O)n21 82212122 MLIYMRIKPGMZKW-ZDUSSCGKSA-N 447.417 2.951 0 1 IFAF COn1cc([C@H]2CCN=C(NC(C)=O)N2)c2cc(Br)c(Br)cc21 136475878 NWRCBLLWFSPUMF-CYBMUJFWSA-N 444.127 2.751 0 1 IFAF CCOCCNc1cc(Nc2cccc(Cl)c2)nc2c(/C=C3\NC(=O)NC3=O)cnn12 205018439 QLNUOLQEAOVNDC-NVNXTCNLSA-N 441.879 2.755 0 1 IFAF O=C(NCCC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1nn[nH]n1 209485103 MPYJMXLOSTWZKJ-UHFFFAOYSA-N 427.292 2.675 0 1 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O=S(=O)(c1ccnc(-c2nc(O)c3c(n2)CCC3)c1)N1CCC(C(F)(F)F)CC1 1857617275 PYWMCZCABVZOAY-UHFFFAOYSA-N 428.436 2.696 0 1 IFAF O=S(=O)(c1ccc2c(c1)c(Nc1ccc(F)cc1)nn2C1COC1)N1CCC(O)CC1 1911586518 UBTMCCPLMLPIME-UHFFFAOYSA-N 446.504 2.636 0 1 IFAF Cc1cc(N2CCN(CC(C)(C)O)C[C@@H]2C)ccc1N1CCN(CC(C)(C)O)[C@H](C)C1 199271768 ICVJTHOENUTLIG-RTWAWAEBSA-N 432.653 2.558 0 3 IFAF CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758523 GSCJAGUHGMEZGD-MJGOQNOKSA-N 431.533 2.582 0 1 IFAF COc1c(N2CCN(CCC(C)=O)[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 72114821 FOYKTNYCJPAPEN-ZDUSSCGKSA-N 445.491 2.672 0 1 IFAF C=CC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CCN(C(=O)OCc3ccccc3)C2)cc1 84688967 PAVNCPWGPWLGKA-SFHVURJKSA-N 429.498 2.501 0 1 IFAF O=C(NCC1CCCCC1)[C@@H]1N[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@H]1CO 95881546 IZVHJOOQVCWXPA-PJIZGREPSA-N 439.531 2.602 0 1 IFAF COc1cc(OC)nc(N2C[C@@H]3CN(C(=O)c4ncccc4-c4ccccc4)C[C@H]3C2)n1 167079661 YYBANKWOJWWTMC-ROUUACIJSA-N 431.496 2.764 0 1 IFAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2[C@@H](O)C(C)C)n1 207196720 JVLGWSORNYPOBD-NRFANRHFSA-N 432.532 2.854 0 1 IFAF C[C@@H]1COCCN1C1=N[C@H]2N(CC[C@@H](C(F)(F)F)N2Cc2cncc(Cl)c2)C(=O)C1 263620533 HTJGYDUKBSAZGM-MRAWALMUSA-N 445.873 2.507 0 1 IFAF in-vitro O=S(=O)(NCc1nc2ccc(Br)c(O)c2[nH]1)c1ccc(F)c(F)c1F 587134095 LNULKMWHYZMSDB-UHFFFAOYSA-N 436.209 2.927 0 1 IFAF Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)[C@H](c3ccc(F)cc3)C2)nc1 1772629720 BMAPMYWUZWTTPM-FQEVSTJZSA-N 431.533 2.744 0 1 IFAF CN1C(=O)CC[C@H]1C(=O)NCc1cccc(C(F)(F)F)c1I 1857593553 KIVRPCQQDABUOC-JTQLQIEISA-N 426.176 2.547 0 1 IFAF COc1ccc(C(=O)[C@@H]2[C@@H]3[C@H]4CO[C@@H](O4)C(=O)[C@H]3[C@@H]3C=Cc4ccccc4N32)cc1OC 2356302171 NOZZTXUAPWQXFG-CZFKZCTKSA-N 433.460 2.727 0 1 IFAF COc1cc2c(cc1OC)[C@@]13CCN(C)C=C4[C@H](C)OC[C@H]([C@H]4CC1=O)[C@H]3N2C(C)=O 2356610477 MERDGTCHMHALDP-AZCGDVLZSA-N 426.513 2.520 0 1 IFAF CC(=CCOc1ccc(CCNC(=O)c2ccccc2)cc1)[C@@H](O)C[C@H](O)C(C)(C)O 2356727360 GDCAKUNBXRNADM-GOTSBHOMSA-N 427.541 2.867 0 1 IFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2c(-c3ccccc3)noc2C)C1 61928483 PKKATZQSIRFXBF-OAQYLSRUSA-N 433.530 2.748 0 3 IFAF NC1CCN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCC(N)CC3)n2)CC1 28703882 XHMAYIHHCDOVGZ-UHFFFAOYSA-N 437.379 2.777 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](C)CCN2CCN(c3ccccc3OC)CC2)cc1 40972487 AKVGJPMPJJAWLP-SFHVURJKSA-N 433.574 2.583 0 1 IFAF CCCCOCCCNC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085110 DQDZVHUXIOVIJZ-SFHVURJKSA-N 443.500 2.998 0 1 IFAF COC(=O)/N=c1/[nH]c2ccc(S(=O)(=O)NCc3ccc(Cl)cc3Cl)cc2[nH]1 84614649 NFICLYPOFQPELD-UHFFFAOYSA-N 429.285 2.948 0 1 IFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2C(=O)C1CCCCC1 95881853 FAIHTTLOGWXJOT-YJMBLLCNSA-N 440.540 2.659 0 1 IFAF CCN(Cc1ccc(Cl)nc1)C1=C([N+](=O)[O-])CN(CCCC(=O)OC(C)C)CN1C 103221014 QUNAWNKSSJQDOI-UHFFFAOYSA-N 439.944 2.939 0 1 IFAF CCc1c(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@@H]3C2)nc1C 116823739 HRLIIUMRPCWKPW-QZTJIDSGSA-N 431.544 2.660 0 1 IFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC(=O)c4cccs4)CC3)cc21 140348488 BUZVWYKRTRZIEQ-UHFFFAOYSA-N 443.500 2.925 0 1 IFAF CCS(=O)(=O)N[C@H]1CC[C@@H](C(=O)N2CC[C@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 218786243 PTSXTSUAZSPCBY-LEIHUNCNSA-N 434.602 2.941 0 1 IFAF CN1CCC[C@@H](Nc2nc(N3CCOCC3)nc(O)c2-c2nc3ccccc3s2)C1 473115003 QKFLHQBUHPCLJW-CQSZACIVSA-N 426.546 2.802 0 1 IFAF Cc1c(Br)ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 586940989 AYGFGGGAAOXEFQ-UHFFFAOYSA-N 438.303 2.884 0 1 IFAF Cn1nc(C(=O)O)c(I)c1-c1nc2cnc(C(F)(F)F)cc2[nH]1 587180537 UKJKUKCAIQVJQQ-UHFFFAOYSA-N 437.119 2.680 0 1 IFAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587444467 QGIORNFLZSEKQH-WAQHJDRNSA-N 429.469 2.752 0 1 IFAF Cc1cccc([C@]2(CS(C)(=O)=O)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587608181 PUFDOTUBWOONSW-KNQAVFIVSA-N 425.462 2.997 0 1 IFAF Nc1ncc(-c2cc(N3CCC4(COC4)C3)nc(N3CC4CC3C4)n2)cc1OC(F)F 653668786 WGSMBXVQGDXHNU-UHFFFAOYSA-N 430.459 2.548 0 1 IFAF CCCC[C@H](O)CCC(=O)O[C@@H]1[C@H](C)O[C@]2(C)[C@H](OC(C)=O)[C@H](C)C(=O)O[C@@H]2[C@H]1C 2356336240 IYTJBDCGCIESLE-JYMMRZOBSA-N 428.522 2.536 0 1 IFAF CC(C)CCN1C(=O)COc2ccccc2[C@@H]1c1nnnn1-c1ccc2c(c1)OCCO2 203465646 IGFVUOSIOMCIFH-JOCHJYFZSA-N 435.484 2.790 0 3 IFAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C(=N)N(C)C)c4oc5ccccc5c4c3)C[C@H]12 26743561 MYBAVLHCLJHNJB-BAXPTACRSA-N 433.464 2.880 0 1 IFAF Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2C)C1 49694027 PPZYXLPJPZNQIS-DCUNAIDMSA-N 438.594 2.611 0 1 IFAF CC(C)C1=C2[C@H]3CC[C@H]4[C@@H](O)O[C@@H]5[C@H](O)CO[C@@H]6O[C@@H]([C@@H]4[C@]65O)[C@]3(C)CC[C@]2(C)CC1 85728308 FTZQOXPOWUWXJV-XONVWCGASA-N 434.573 2.746 0 1 IFAF in-man O=C(O)[C@H]1CCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O 95872217 VLYHLCQLLVPWJM-QHAWAJNXSA-N 432.476 2.910 0 1 IFAF COc1ccc(COC[C@@]23N=C4SCC(=O)N4[C@H](c4ccccc4O2)[C@H]3CO)cc1 100264217 ZCOOGAKZOZIBDV-NQSCKRDGSA-N 426.494 2.595 0 1 IFAF CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@H]2N(S(=O)(=O)c2cn(C)cn2)C3)cc1 299812454 QSCFUZBKDKOVCC-ATZDWAIDSA-N 432.546 2.635 0 1 IFAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CC5OCCO5)[nH]c4c3)cc2)CC1 586909411 YKDZOQHWESRWCD-UHFFFAOYSA-N 449.555 2.521 0 1 IFAF CN(C)C(=O)c1ccc2nc(CCN3C(=O)COc4cc(Br)ccc43)[nH]c2c1 587000587 RDSIWSKATYIQDY-UHFFFAOYSA-N 443.301 2.995 0 1 IFAF CC1=C(c2ccc3nc([C@@H](CCN(C)C)NC(=O)OC(C)(C)C)[nH]c3c2)NNC(=O)C1 587193763 GVACZLQZKXRYPA-MRXNPFEDSA-N 428.537 2.836 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3nn[nH]n3)Oc3c(N)cccc32)N1 587793674 KCHSJXKFOVHXMG-HOGDKLEQSA-N 443.280 2.895 0 1 IFAF O=C(O)C1=C[C@@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2ccc(Br)cc2O1 962913138 QRAIZECWCDBMOB-LIRRHRJNSA-N 434.217 2.792 0 1 IFAF COc1cc2c(cc1OC)[C@@](C(=O)O)(c1cccn1C)N(C(=O)c1ccccc1N)CC2 963160499 RQIIRBBEXJDBPL-DEOSSOPVSA-N 435.480 2.651 0 1 IFAF COC(=O)CCn1cc([C@@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cn1 963180578 MAMFPNFHFQWFHG-ZBFHGGJFSA-N 431.798 2.807 0 1 IFAF COc1ccc(C[C@@H]2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1OC 1857769644 URECYWIYYDBGTB-CQSZACIVSA-N 433.258 2.908 0 1 IFAF NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2C[C@@H]3CNC[C@H]3C2)c1 1911580245 XVARAONFKADVNK-KBPBESRZSA-N 425.913 2.570 0 1 IFAF CCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C3=CC=C[CH]N3)CC2)C[C@H]1C(C)C 2356841578 OCAFGXRMLUTDLI-FKBYEOEOSA-N 442.628 2.857 0 1 IFAF CCOC[C@@H]1C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CN(C(=N)NC)CC[C@@H]1CNC 2356856257 RZGRPOVURVRJHG-NZEWSBGGSA-N 432.609 2.542 0 1 IFAF COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](N3CCN(c4ccccc4)CC3)C2)c1 55090321 QIBPHRGTOOXQBA-FQEVSTJZSA-N 445.585 2.679 0 3 IFAF O=C(NCc1ccc(F)cc1F)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccs1 95605176 XBGAYAIFBLEHLH-ROUUACIJSA-N 447.507 2.938 0 3 IFAF CS(=O)(=O)Nc1ccc2c(c1)CCC1(CCN(CCc3ccc4nonc4c3)CC1)O2 13728494 QUXYELQXDFVLQH-UHFFFAOYSA-N 442.541 2.997 0 1 IFAF CSc1ccc(C[C@]2(CCC(=O)NCC(C)(C)N3CCOCC3)CCC(=O)N2)cc1 14993344 WPPITKYXPLCPTL-QHCPKHFHSA-N 433.618 2.607 0 1 IFAF CC(C)C[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@@H]1C(=O)N(C)N=Cc2ccccc21 28899900 OOBIJSQKFMWPBV-UNMCSNQZSA-N 438.503 2.563 0 1 IFAF COc1cc(/C=c2\[nH]c3n(c2=O)[C@H](c2ccc(F)cc2)CCCN=3)ccc1-n1cnc(C)c1 58592490 DXWQSSGEGUJTAI-OCBOALCKSA-N 445.498 2.650 0 1 IFAF O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3c(Cl)cccc3Cl)[C@H]12 95585615 AMAAVTIAJSORPS-VHSXEESVSA-N 428.282 2.958 0 1 IFAF O=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1Cc1cc2c[nH]ccc-2n1 100935048 ATZNQQCXCDUFKO-XBXARRHUSA-N 436.946 2.874 0 1 IFAF CCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587745043 UICGSJAIESPDOH-WQBCIRTESA-N 427.314 2.940 0 1 IFAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(CS(=O)(=O)c3cc(C(F)(F)F)ccc32)N1 963227780 GXCBUKZTJBRTCC-FXAWDEMLSA-N 448.422 2.883 0 1 IFAF C[C@@H](O)CNC(=O)c1ccc2nc([C@@](O)(c3ccccc3)c3ncccc3F)n(C)c2c1 1857602987 MBNCMOGJNSUGPR-OYLFLEFRSA-N 434.471 2.502 0 1 IFAF COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]41)CC[C@H]1CN4C[C@H](C)[C@@H](C[C@H](O)[C@@]12COC(C)=O)[C@H]43 2356857046 SGBDRJVGMPDBGK-SYZWUJMNSA-N 429.557 2.547 0 1 IFAF CN1CCN(c2ncc3nc(-c4ccc(F)cc4)c(=O)n(Cc4cccs4)c3n2)CC1 4239066 ZWEGZPBSFZHQBD-UHFFFAOYSA-N 436.516 2.854 0 1 IFAF COc1cc([C@@H]2Oc3c(c(OC)cc4ccc(=O)oc34)O[C@H]2CO)cc(OC)c1OC 29042378 WODFFJOYEJBCNO-WMZOPIPTSA-N 430.409 2.701 0 1 IFAF biogenic O=C(NCCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccn1)c1ccc(F)cc1 64573774 PEADHCKFIGCGNC-UHFFFAOYSA-N 438.484 2.996 0 1 IFAF O=C(NC1CC1)c1ccc2c(c1)C[C@H](c1nc3ccc(-c4cn[nH]c4)cc3c(=O)[nH]1)CO2 66077243 VFAIQZQSSKJRCW-INIZCTEOSA-N 427.464 2.924 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC[C@H](N)CC1 72317718 JEVIKKKBDOXJFA-NSHDSACASA-N 447.515 2.974 0 1 IFAF CCOC(=O)N1CCC(NC(=O)CNc2nc(-c3cc(OC)ccc3OC)cs2)CC1 82193720 LKTBSQVJGPJBGT-UHFFFAOYSA-N 448.545 2.976 0 1 IFAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 82210191 VNPJOCIKUXKOFX-IRLDBZIGSA-N 446.592 2.980 0 1 IFAF O=C(NCC1CCOCC1)C1CN(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)C1 166040763 SNBSCTVPKZIIFF-UHFFFAOYSA-N 435.528 2.608 0 1 IFAF CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCNC5)c4n3)nc2)CC1 169706790 GZWWRWIIBGCQMF-GOSISDBHSA-N 443.559 2.841 0 1 IFAF O=C(N[C@H](CO)Cc1ccccc1)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 299887562 ZBJCIYCCAYCMOB-YTFSRNRJSA-N 448.519 2.799 0 1 IFAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc([C@H]5CC[C@@H]5N)[nH]c4c3)cc2)CC1 587245980 AGYBVBWXEBAVPB-SFTDATJTSA-N 432.572 2.810 0 1 IFAF CCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587742696 LXMSIWJLVADTFI-DQNAHFDYSA-N 427.314 2.940 0 1 IFAF COc1ccc(C[C@@]2(C(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962705647 OCYREHLJVJLKSG-QFBILLFUSA-N 427.350 2.975 0 1 IFAF CCn1ncc(-c2nn(-c3ccccc3)cc2[C@@H]2N[C@H](C(=O)O)Cc3c2nn(C)c3C)c1C 962718710 WKBWRDVTULHOLN-UNMCSNQZSA-N 445.527 2.794 0 1 IFAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2nncc3ccccc23)C1 1857627716 GQYLACQWVBOFBB-CQSZACIVSA-N 447.499 2.651 0 1 IFAF CC(C)=C[C@H](O)CC(C)=CCOc1ccc(CCNC(=O)C=CS(C)(=O)=O)cc1O 2356688665 IOVSDORWALQVLD-IBGZPJMESA-N 437.558 2.652 0 1 IFAF c1cc(COc2ccc(C3=NCCN3)cc2)nc(COc2ccc(C3=NCCN3)cc2)c1 45324531 ISCVXFRRIHDOSK-UHFFFAOYSA-N 427.508 2.939 0 1 IFAF CC(=O)NCSC[C@@H](NC(=O)c1csc(-c2ccccc2)n1)C(=O)N1CCCCC1 82071082 RJDJJCURRPEYJG-GOSISDBHSA-N 446.598 2.748 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cccnc2SC)C1 82198224 AOTVBKOCQYJHFV-OGWHTMIXSA-N 437.606 2.727 0 1 IFAF O=C(Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)[C@@H](c1ccccc1)CN2)c1ccncc1 82210165 VJRCOKSTNHMQLS-GOSISDBHSA-N 445.504 2.782 0 1 IFAF CS(=O)(=O)c1ccc(Nc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1 84727457 WSPIZPODLJKULH-UHFFFAOYSA-N 442.522 2.947 0 1 IFAF CNc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccn1 139648419 DDXYWOMOQVUWDK-HOTGVXAUSA-N 435.532 2.579 0 1 IFAF CN(C)C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)cc4)CCC3)no2)cn1 149766202 LODLDTBDBLKVSY-UHFFFAOYSA-N 444.499 2.531 0 1 IFAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccncc3)cc2[nH]1 231425472 QVMNMMOJRHKIIC-HSZRJFAPSA-N 429.436 2.986 0 1 IFAF CC(C)C1=C2C3=CC=C(C(=O)O)C[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@]3(C)CC[C@@]2(C)CC1 238747085 NQFGGJWRZQUZLZ-UQIHXNBTSA-N 448.556 2.705 0 1 IFAF CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3Cl)cnc2N)CC1 1772571258 MFDKBLCTDGSTAK-UHFFFAOYSA-N 438.923 2.739 0 1 IFAF O=C(c1cnn(-c2nc(=O)c3cccn3[nH]2)c1)N1CCC(c2nc3ccccc3s2)CC1 1857592652 RXFWLOQWFKKATH-UHFFFAOYSA-N 445.508 2.838 0 1 IFAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@@H](NCc2cccc(F)c2)C[C@H]1O 2356387094 HKGOKDZERDQGSS-NEWJYFPISA-N 437.515 2.885 0 1 IFAF CC=C1CN2CC[C@]34Cc5occc(=O)c5O[C@]35[C@H]2C[C@H]1[C@H](C(=O)OC)N5c1ccccc14 2356461716 RINWKYUPYDFBMH-ARYRDGOWSA-N 446.503 2.625 0 1 IFAF Cc1nc2c(C(=O)NCc3ccc4c(c3)OCO4)c[nH]n2c(=O)c1Cc1ccccc1F 100561374 NCYNWRINMOZKJM-UHFFFAOYSA-N 434.427 2.720 0 3 IFAF CC(=O)S[C@H](CC(=O)N1CCC[C@@H]1C(=O)O)C(=O)c1ccc(Br)cc1 27314209 OGAYJFQSMSLPAW-ZIAGYGMSSA-N 428.304 2.746 0 1 IFAF C[C@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(-c3cccc(F)c3)c(=O)[nH]c2c1 28640195 JPYDCEJGEOWYLZ-INIZCTEOSA-N 438.503 2.812 0 1 IFAF COc1ccc(-c2ccc(OC[C@@H](CN3C(=O)N(C)C(C)(C)C3=O)N(O)C=O)cc2)cc1 29341079 NOJIQYLBNRETQN-GOSISDBHSA-N 441.484 2.630 0 1 IFAF O=C1NCCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21 72107168 RDCWVMUIPUMVKS-UHFFFAOYSA-N 443.507 2.775 0 1 IFAF COCCNc1ncc(C(=O)N2CCCCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82144447 PENLTVCHBZXXPG-UHFFFAOYSA-N 430.505 2.854 0 1 IFAF C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1 95573654 WZTJFZPMDNYCQU-UHFFFAOYSA-N 443.525 2.891 0 1 IFAF COc1ccc(NC(C)=O)c(OC[C@@H](N)CN2CCC3(CC2)Cc2ccccc2O3)c1 95592588 VNNNTNKEXAIYHX-IBGZPJMESA-N 425.529 2.829 0 1 IFAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)cc1 95869532 ILADHFOUDJHQSQ-JBRSBNLGSA-N 427.504 2.868 0 1 IFAF CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21 95888980 TWGQTZVXTXKCHY-FNHZYXHNSA-N 444.509 2.785 0 1 IFAF O=C(Cc1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2S(=O)(=O)c1ccccc1 95894740 JVDZBXYYJOYVHG-SONWIMMPSA-N 448.544 2.794 0 1 IFAF NC[C@H]1CC[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(CC(=O)O)cc2)CC1 100080754 MHXICYJVWPVGLT-VWPQPMDRSA-N 437.540 2.745 0 1 IFAF Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)o1 207374107 MMVFNAGMKWQAKS-NRFANRHFSA-N 439.468 2.525 0 1 IFAF O=C(c1cc(F)ccc1-n1nccn1)N1CCO[C@@H]1Cn1ccc(-c2ccc(F)cc2)n1 210594170 RLIZZUBDICNGEF-OAQYLSRUSA-N 436.422 2.908 0 1 IFAF O=C(O)Cn1cc(I)c(-c2nc3nc(Cl)c(Cl)cc3[nH]2)n1 587186589 YHRISGJQRRJYJP-UHFFFAOYSA-N 438.012 2.817 0 1 IFAF O=C(OC1CC1)N(C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1)C(=O)C1CC1 653811138 UUSATUKIKNTNIS-QGZVFWFLSA-N 447.463 2.525 0 1 IFAF COc1ccc(CNC(=O)[C@@H]2CCC[C@H](NC(=O)NC3CCCC3)CN(C)C(=O)C2)cc1 2356317830 VNFYRCDHBXQBHT-QUCCMNQESA-N 444.576 2.570 0 1 IFAF CC=C(C)C(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]3[C@H](O)C[C@@H]4C(C)(C)[C@H]1C[C@@]234 2356780760 GKBCYQZLYMMXKN-DENYHMJPSA-N 448.512 2.643 0 1 IFAF CCC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6501404 KTDNHGBLENHVMI-OAHLLOKOSA-N 447.536 2.838 0 3 IFAF O=C1N[C@@H]2CCN(S(=O)(=O)c3ccc4ccccc4c3)[C@@H]2C(=O)N1Cc1ccccc1 5415240 UEKSUQZEVGNZMO-RTWAWAEBSA-N 435.505 2.723 0 1 IFAF biogenic Nc1nc(NC[C@H]2CCCN2Cc2cc(F)cc(F)c2)nc2nc(-c3ccco3)nn12 13612466 LGLYALHSXJLZFB-OAHLLOKOSA-N 426.431 2.716 0 1 IFAF CN1CCN(C(=O)c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)c(Cl)c2)CC1=O 40935399 CBZNXWJCEVYEBJ-UHFFFAOYSA-N 442.324 2.708 0 1 IFAF CC(=O)N1CCN(c2ncc(C(=O)NCc3ccccc3)c(-c3ccccc3F)n2)CC1 82160013 BZVYKPYNRJEIEG-UHFFFAOYSA-N 433.487 2.881 0 1 IFAF CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H]1C 95688765 ISTJSGUPMUQIIL-GCKMJXCFSA-N 448.564 2.571 0 1 IFAF CCCN1[C@H](C(=O)NCC2CC2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21 95880833 HWUFGMFWXOTLQP-BCDWKAIYSA-N 447.579 2.919 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@H]1CO2 95892371 KICHFZXSYRHWSE-DSKINZAPSA-N 443.544 2.722 0 1 IFAF O=C(Nc1ncc(Cl)s1)[C@H](CC1CCOCC1)n1cc(S(=O)(=O)C2CC2)cn1 116115668 CFAZNSRHYWJWBC-AWEZNQCLSA-N 444.966 2.926 0 1 IFAF O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4c(c3)OCO4)cc2)C1 150115849 IJSKDJVOKJTYAV-HNNXBMFYSA-N 432.480 2.757 0 1 IFAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC(c3cccnc3)C2)CC1 261183560 WRMUCSRNTGAMJE-RUCARUNLSA-N 440.573 2.777 0 1 IFAF NS(=O)(=O)c1c[nH]c(-c2nc3c(OC(F)(F)F)cc(Br)cc3[nH]2)c1 586930796 YLLCONHNWCETSR-UHFFFAOYSA-N 425.186 2.867 0 1 IFAF COC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2n1 586943850 HFPAQHANANSIJQ-UHFFFAOYSA-N 442.522 2.994 0 1 IFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@H](c2c(O)nc(=O)n(Cc3ccco3)c2N)N1 587756308 DANKEJDAMJVAFC-FVMDXXJSSA-N 449.280 2.698 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@](/C=C2\NCCNC2=O)(c2ccccc2)N1 587790508 DCYYACBJNDEZJG-JARCCVQOSA-N 430.321 2.969 0 1 IFAF Cc1c([C@@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)[n+](=O)c2ccccc2n1O 962976342 ZOIFFBMFYCDSJU-XCLFUZPHSA-O 436.822 2.896 0 1 IFAF CC(=O)N[C@@H](C)c1nc(-c2ccc(OCCc3ccc(OS(C)(=O)=O)cc3)cc2)no1 1772633065 AJOXZBPTWFVRTQ-AWEZNQCLSA-N 445.497 2.894 0 1 IFAF O=CN(O)C[C@@H](CC1CCCC1)C(=O)NCNC(=O)c1cccc(-c2cccc(O)c2)c1 1857615753 QVBCXLOKKRUGTE-OAQYLSRUSA-N 439.512 2.907 0 1 IFAF COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1 1857654647 VSAKAZVKHMWOPT-UHFFFAOYSA-N 426.429 2.705 0 1 IFAF O=C(O)C1=C[C@H](O)[C@H](O)[C@@H](Oc2c(-c3ccccc3)cc(O)c(-c3ccccc3)c2O)O1 2356438856 VRZBVQFMJSCRPH-GERBCZOESA-N 436.416 2.857 0 1 IFAF Cc1cc(CN(C)C(=O)C[C@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)on1 59434680 NDTLYUBXPSNCLO-DEOSSOPVSA-N 446.551 2.964 0 3 IFAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N(C)C)c(OC)c1OC 770086 HMRUVHPRUVNLIJ-ICSRJNTNSA-N 427.501 2.958 0 1 IFAF COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC)[C@H]1OC 11681292 FPGCYQVKNKEGRQ-YCUBCUQZSA-N 428.529 2.935 0 1 IFAF CC[C@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cc(OC)ccc1OC)CCO2 11979184 CHXHJZJWGYHSIL-QFIPXVFZSA-N 439.556 2.809 0 1 IFAF CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCC(NC(=O)c4ccccc4)CC3)nc21 29329042 GEPDLQXVXCPXRW-UHFFFAOYSA-N 438.459 2.653 0 1 IFAF CCOc1ccc(C(=O)NCCNC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cn1 49066685 PBFHWAXLKCTDCS-UHFFFAOYSA-N 447.417 2.845 0 1 IFAF N[C@@H](CC(=O)N1CCS[C@H]1C(=O)NCc1ccccc1)Cc1cc(F)c(F)cc1F 66066645 AAGWKHSEAIXNGH-VFNWGFHPSA-N 437.487 2.582 0 1 IFAF COC(=O)c1ccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)[C@@H](C)CN3)cc1 82211821 MLUKUKNNTZMBIM-HNNXBMFYSA-N 426.517 2.976 0 1 IFAF COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 95710236 NHSJQIOFULOXTH-DRSNIGMVSA-N 448.585 2.692 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)NC3CCCCC3)c2O[C@H]1CN(C)C 95857591 NSTVOUOUGMNVOB-FIKGOQFSSA-N 446.592 2.923 0 1 IFAF COc1ccc(S(=O)(=O)NC[C@@H]2CC[C@@H]3[C@@H](CN3Cc3cc(F)ccc3F)O2)cc1 95869182 SGCPTVLTSUUGJN-IOMROCGXSA-N 438.496 2.684 0 1 IFAF O=C(CN1CCOCC1)N1CC[C@H]2[C@@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@H]21 95878225 WJGZJFFPIQYOOB-KWOQKUFVSA-N 425.504 2.501 0 1 IFAF O=c1c(NC[C@@H](O)CO)nc2ccccc2n1C1CCN(C2CCCCCCC2)CC1 114709549 GGHWXCOOJVZLNV-HXUWFJFHSA-N 428.577 2.911 0 1 IFAF CCN1CCC[C@@H]1CNc1cc(NC2CC2)n2ncc(/C=C3\SC(=O)NC3=O)c2n1 144736507 FAQOWDYZKXSJDW-QVTJDRNWSA-N 427.534 2.524 0 1 IFAF COCCOCC(=O)N1CCC(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167604300 ACYOLHUAZWAXRM-UHFFFAOYSA-N 438.528 2.998 0 1 IFAF Cc1ccc(-n2nc([C@@H]3CCNC(=O)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 203724806 VZYNSLHYISPSDD-INIZCTEOSA-N 429.484 2.859 0 1 IFAF CC1=C(N2CCC3(CCN(C[C@@H](F)c4ccc5c(c4C)COC5=O)CC3)C2=O)COC1=O 206790501 RFWXKBCYUGNIOD-LJQANCHMSA-N 442.487 2.821 0 1 IFAF N#Cc1ccc(C(=O)Nc2cnc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1 218668535 QHERQDCOGJOAIH-SUMWQHHRSA-N 440.332 2.570 0 1 IFAF O=C(C[C@H]1C[C@H]2CC[C@H]1C2)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1 253681856 GGKABHOAJIXOMF-JIWOIOHBSA-N 427.545 2.655 0 1 IFAF CCCOc1cc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1Br 586938956 LXEYBEDHKFSFEX-SNVBAGLBSA-N 442.339 2.887 0 1 IFAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1)CC2=O 587483962 GYCAJTIARLMXPQ-DMZKTXOQSA-N 447.509 2.977 0 1 IFAF CC(C)Oc1cc2c(cc1NC(=O)c1ccccc1OCCN(C)C)n(C)c(=O)n2C 653822669 OHZXGGSIQBPNPR-UHFFFAOYSA-N 426.517 2.857 0 1 IFAF CC1(C)C=Cc2c(ccc3c4c([nH]c23)C(C)(C)[C@@H]2C[C@@]35CCCN3C(=O)[C@@]2(NC5=O)[C@H]4O)O1 2356409201 BKNDRWLBSMZASB-BLNPDSGPSA-N 447.535 2.926 0 1 IFAF CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NC2CCCC2)C(=O)N1Cc1ccccc1 61922006 FYEFDVPEBDBHFH-FQEVSTJZSA-N 439.556 2.617 0 3 IFAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N[C@@H](C)CC)c21 2461307 XAMBZTZUJNRRKD-LBPRGKRZSA-N 445.379 2.827 0 1 IFAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@H]2C(=O)NCCOCCO)cc1 4041253 LWLJVZWHHUUQSV-FPOVZHCZSA-N 449.910 2.762 0 1 IFAF CCOC(=O)C(C)=C1CCN(c2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)CC1 26287261 VLOASDDOUYFINA-SFHVURJKSA-N 433.480 2.767 0 1 IFAF Cc1cccc2c1O[P@@](=O)(OC[C@H]1C=C[C@H](n3cnc4c(=O)[nH]c(N)nc43)C1)OC2 26672782 LHGAUFVMLCRJDH-AQOSAKRRSA-N 429.373 2.861 0 1 IFAF C[C@H]1[C@H](O)[C@@H](C(=O)O)O[C@@H](Oc2ccc3c(c2)CC[C@@H]2[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]23)[C@@H]1O 71789088 DIJRJJIYICXGMW-BMNUZZKLSA-N 444.524 2.658 0 1 IFAF in-vitro CC(C)OC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 72142593 QQPFNMLAUPNANB-QOFIPBISSA-N 427.497 2.744 0 1 IFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C(=O)c1ccoc1 95562473 NFYJRWLETUBHRZ-VWLOTQADSA-N 442.427 2.904 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@@H](C)N(C)C[C@@H]1C 95690911 SSJRVKKQRIQXRQ-ZSDSOXJFSA-N 444.532 2.671 0 1 IFAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@@H]1N2S(=O)(=O)c1ccccc1 100733320 KRGHLHQHADXBHK-FRYIKTPZSA-N 429.494 2.627 0 1 IFAF C[C@@H](NS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1 116101146 LFPSRQZDYKCHGM-QGZVFWFLSA-N 449.573 2.709 0 1 IFAF C[C@H](NC(=O)[C@@H](C)O)c1ccc(O[C@H]2CCN(c3ccnc(OCC(F)F)c3)C2)cc1 169709606 QLYZZMMAZPAGCB-KHYOSLBOSA-N 435.471 2.941 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3c(Cl)cnc(Cl)c3[nH]2)[C@@H](C)O)cc1 586934746 AQHZXNQPHBFYOD-PELKAZGASA-N 431.301 2.674 0 1 IFAF CCOC(=O)c1cc(Br)c2[nH]c(CSc3nc(O)cc(O)n3)nc2c1 586966577 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CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CC3)O[C@@H]1CO2 95892373 KICHFZXSYRHWSE-YFVAEKQCSA-N 443.544 2.722 0 1 IFAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(OCC(=O)N2CCCC2)c1 103206877 DJXYOZOZFFPUTO-QFIPXVFZSA-N 442.512 2.659 0 1 IFAF CCc1c(C)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@H]3C2)nc1C 116823737 HRLIIUMRPCWKPW-HDICACEKSA-N 431.544 2.660 0 1 IFAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)NC2CCS(=O)(=O)CC2)cn1 169707486 MISUSIPEYUVPBR-UHFFFAOYSA-N 441.509 2.931 0 1 IFAF O=C1Oc2cc(O)ccc2C(=O)[C@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1 587564059 YDCADRRHCMZJOW-PKOBYXMFSA-N 443.415 2.886 0 1 IFAF CCC[C@]1(CC(=O)N[C@H]2CCOC2=O)N[C@@H](C)Cc2cc(Br)c(F)cc21 587742698 LXMSIWJLVADTFI-WQFAYQGZSA-N 427.314 2.940 0 1 IFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cc1[C@H]1CC1(F)F 653750441 ZWRALDGKHYXTCT-WJXKHETQSA-N 426.471 2.820 0 1 IFAF COc1ccc2cc(CN(CCO)C(=O)c3ccc(Br)cc3)c(=O)[nH]c2c1 8582573 IUBUGQSQEFTLNB-UHFFFAOYSA-N 431.286 2.934 0 3 IFAF COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)c2ccccc2)c1 95601707 PCYKKAGGBYZDEG-VXKWHMMOSA-N 435.524 2.607 0 3 IFAF Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c([C@H]4CCN(C)C[C@H]4O)c3o2)n1 13834666 SVSLKZGKLLNZJL-BLLLJJGKSA-N 429.498 2.542 0 1 IFAF O=C(CCn1c(=S)[nH]c2cc3c(cc2c1=O)OCO3)N1CCN(C2CCCCC2)CC1 20644466 NCLWSYHKRWFPAV-UHFFFAOYSA-N 444.557 2.655 0 1 IFAF Cc1c(N2C[C@H]3CC[C@H]4C[C@@]4(N)[C@H]3C2)c(F)c(N)c2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12 38941060 MQSJWSMNALARNP-YXKLKYLKSA-N 444.482 2.576 0 1 IFAF O=C(NCCO)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)c3sccc3n2)cc1 45349271 VTZPAZFULIFFPW-IYBDPMFKSA-N 425.514 2.840 0 1 IFAF COC(=O)c1nc(SCc2cccc(C(F)(F)F)c2)n(COCCOC(C)=O)n1 49109503 HZNYFVSQNLBPLK-UHFFFAOYSA-N 433.408 2.913 0 1 IFAF O=C(OCc1ccccc1)N1CCN(CN2C(=O)N[C@@](c3ccccc3)(C3CC3)C2=O)CC1 72126222 DSDOFKCXCPQEAC-VWLOTQADSA-N 448.523 2.756 0 1 IFAF COc1ccc(-c2ccc3n(c2=O)C[C@@H]2[C@@H](CO)[C@H](C(=O)Nc4ccccc4)[C@H]3N2C)cc1 95884556 NFYJHTUTLOTQBL-AZOUXBGGSA-N 445.519 2.756 0 1 IFAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CC3)O[C@H]1CO2 95891854 VSNLALAZNUYBBU-QFUCXCTJSA-N 443.544 2.578 0 1 IFAF CCN(C)C(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(OC)cc3)nn2)CC1 96927386 BNBQUJMQVAPAMW-UHFFFAOYSA-N 448.618 2.542 0 1 IFAF O=C1[C@@H]2[C@@H](C(=O)N1CCCCN1CCN(c3cncc(Cl)n3)CC1)[C@@H]1CCC[C@@H]2CC1 100679331 PDNABWPQIWNGPL-JYWFKMLOSA-N 445.995 2.844 0 1 IFAF O=C(c1cccc(F)c1-n1nccn1)N1C[C@@H]2CN(c3ncc4cc(F)ccc4n3)C[C@@H]2C1 116825813 IOLLINYUMIXWKA-IYBDPMFKSA-N 447.449 2.697 0 1 IFAF NC(=O)C12CC3C[C@@H](C1)C(OC(=O)N1CC[C@H](n4c(=O)[nH]c5cc(F)ccc54)C1)[C@@H](C3)C2 147382839 DRYJBXBXDXEOAX-MBBYCYFVSA-N 442.491 2.532 0 1 IFAF O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1c(F)cc(F)cc1Br 195471051 LQBMWPZVAKYIIZ-CXDKZYLESA-N 425.229 2.863 0 1 IFAF COc1ccc2c(c1)[C@]1(C(=O)N2)c2c(O)nc(O)nc2Nc2[nH]nc(-c3ccccc3)c21 299858888 FBJQPHAZHHBSKI-JOCHJYFZSA-N 428.408 2.630 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3ccnc(Cl)c3[nH]2)C(C)C)cc1 586933635 URJGGWFXBMJRQZ-INIZCTEOSA-N 435.937 2.923 0 1 IFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(cnc5ccccc54)[nH]3)cc2)CC1 586957248 UAOXCLJMBIOARR-UHFFFAOYSA-N 435.509 2.631 0 1 IFAF COc1cc2c3c(c1)O[C@H]([C@H](CNC(=O)OC(C)(C)C)Cc1cnn(C)c1)[C@@H](C2)C3=O 587433633 ZZIVIBSVTASPJR-HZUJVAHNSA-N 427.501 2.928 0 1 IFAF CN1C[C@H](NCc2nccs2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356301989 JKCUQQCUFIGHOH-MAUKXSAKSA-N 436.528 2.845 0 1 IFAF CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccccc3)[C@H](O)CC[C@H]2[C@@]1(C)CO 2356308261 GRNHXBHXQBSANN-PKXQOCIKSA-N 446.588 2.993 0 1 IFAF CC(=O)O[C@]1(C)[C@H](O)CC[C@]2(C)[C@@H]3CCC(=CC(=O)OCCN(C)C)[C@H](C)[C@@H]3C(=O)C[C@@H]12 2356381682 VSOOIUBBPUOYRM-VQPVZSMISA-N 449.588 2.752 0 1 IFAF CC1=CC(=O)O[C@H]2C[C@@H](CC[C@H](C)C=CCC1)O[C@](O)([C@@H]1CSC(=O)N1CO)C2 2356456722 OFLWPNGXBLYXIX-FESFUNJRSA-N 425.547 2.966 0 1 IFAF CSc1nc(NC(C)(C)C)nc(OCCNS(=O)(=O)c2cc(C)ccc2C)n1 2484273 QGJYPYJOBLHHBE-UHFFFAOYSA-N 425.580 2.778 0 1 IFAF CCOC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)CCCCc1ccccc1 13833718 BJEHDFJENJGXGI-PMACEKPBSA-N 432.561 2.957 0 1 IFAF CC(=O)OC[C@]1(C)[C@H](O)C(=O)C[C@@]2(C)[C@@H]1CC[C@]1(COC(C)=O)c3cocc3CC[C@@H]12 14714213 IZJSRMLGVPYAQK-ZUYVPRDGSA-N 432.513 2.962 0 1 IFAF biogenic Cc1cnn(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)c1 29040933 KPOGZXKEKLWFOS-UHFFFAOYSA-N 433.516 2.680 0 1 IFAF O[C@@H]1CC[C@@H](Oc2cccc3onc(OCC4CCN(CC5(O)CCOCC5)CC4)c23)C1 95572822 LEMUDGVDGCOODZ-RTBURBONSA-N 446.544 2.752 0 1 IFAF CC(=O)N1CCC(N(C(=O)c2ccc(N3CC(F)(F)C3)c(OCC3CC3)n2)C2CC2)CC1 149299000 POUQMLMBJYPWGE-UHFFFAOYSA-N 448.514 2.941 0 1 IFAF CSc1ccccc1N1CCN(CCCCCCC(=O)N2CCC[C@H]2C(N)=O)CC1 169310346 WBDQJXZGYHWOSO-FQEVSTJZSA-N 432.634 2.957 0 1 IFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc3ccn(C)c3c2)no1 221680570 HGCRGOJZYKVSGJ-PBFPGSCMSA-N 449.471 2.897 0 1 IFAF COc1ccc(-c2ccc3ncc4c(c3n2)n([C@H]2CC[C@H](OCCO)CC2)c(=O)n4C)cn1 261097650 FSVNGKNQJXMWJY-QAQDUYKDSA-N 449.511 2.846 0 1 IFAF Nc1cccc2c1OC(c1nn[nH]n1)=C[C@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598935 YZFXFYWXJXYUOT-MBSDFSHPSA-N 441.403 2.778 0 1 IFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC(F)CC3)n2)cc1OC(F)F 653684989 BQXNJEJQTNMNBF-KBPBESRZSA-N 436.438 2.638 0 1 IFAF CC[C@@]1(c2c[nH]c(C(=O)NCCCN3CCOCC3)c2)NCCc2cc(C)c(F)cc21 962378858 UWYYURYOKDCQRP-DEOSSOPVSA-N 428.552 2.714 0 1 IFAF COC1=C[C@]2(NC[C@@H]3CC(=O)N(C)c4cccc2c43)C(C(=O)O)=NN1c1ccc(F)cc1 963033721 UJSNKBZAXTYFID-ZAMGYDSWSA-N 436.443 2.523 0 1 IFAF COc1c(C(=O)Nc2ccc(C)nc2N2CCN(Cc3ccc(F)cc3)CC2)cnn1C 1857566496 CBPKIUPMYMSROI-UHFFFAOYSA-N 438.507 2.846 0 1 IFAF Cc1cccc(C)c1NC(=O)C[S@@](=O)CC(=O)NC1CCN(Cc2ccccc2)CC1 6552015 FLKFEICGVCLZGI-WJOKGBTCSA-N 441.597 2.771 0 3 IFAF COCCCNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 4049644 JYOXPZBFWZCWOT-UYAOXDASSA-N 428.485 2.957 0 1 IFAF O=C(CN1C(=O)[C@@H]2CCCCN2c2ccc(C(=O)N3CCCC3)cc21)NCc1ccccc1 8610719 OPYSPLQJKVUORQ-QFIPXVFZSA-N 446.551 2.945 0 1 IFAF CCC[C@H](NC(=O)c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 13779856 ZFSXCHHVEXOSLC-SFHVURJKSA-N 430.549 2.609 0 1 IFAF CCC(=O)Nc1ccc(OC[C@H](O)CNCCNC(=O)Nc2ccccc2)c(CC)c1 27179288 YINYKPDTNSGVQC-HXUWFJFHSA-N 428.533 2.749 0 1 IFAF O=C(O)c1cc2c3ccccc3n(Cc3ccccc3)c2c(CCN[C@@H](CO)C(=O)O)n1 45299726 DIPCCDRAKFOYAY-FQEVSTJZSA-N 433.464 2.514 0 1 IFAF O=C(c1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95795758 NJAGQZRFVGVPNU-WMTXJRDZSA-N 431.467 2.699 0 1 IFAF COC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1 95879793 YSHBUNAUPLCUGE-ZMUKGBGYSA-N 448.494 2.991 0 1 IFAF CCOC(=O)[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@H]2CC[C@H]1N2C 100805817 PNZRJDWZPRCYEG-LVQVYYBASA-N 443.281 2.862 0 1 IFAF CC(C)(CO)Cn1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21 117682027 WFAWAQUXUURRFW-UHFFFAOYSA-N 432.532 2.546 0 1 IFAF O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccn2)[C@H]1C(=O)c1cc2ccccc2o1 169687248 ZLSCMEOYQGSVDP-VXKWHMMOSA-N 447.491 2.502 0 1 IFAF O=C(Nc1nc(CO)c(S(=O)(=O)Cc2c(F)cccc2F)s1)c1ccccn1 198918183 DHODPMXQCWQCCQ-UHFFFAOYSA-N 425.438 2.535 0 1 IFAF C[C@](O)(c1cnc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)s2)nc1)C(F)(F)F 473134449 CNCSRJXQZGFKQH-HNNXBMFYSA-N 430.433 2.615 0 1 IFAF O=C1[C@@H]2Cc3nc[nH]c3[C@](c3cc(F)c(F)c(F)c3)(C3CCC3)N2C(=O)[C@@H]2CCCN12 963218410 RZKAXPZPLQDQSI-PNLZDCPESA-N 430.430 2.629 0 1 IFAF Cc1cc2c(cc1O)[C@@]1(N[C@H](C(=O)O)C2)C(C(=O)O)=COc2ccc(Br)cc21 963492952 UKRSRWPYEVWJSG-YWZLYKJASA-N 446.253 2.667 0 1 IFAF C[C@@H](C(N)=O)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1 1772592913 AWMBJNPEECHDQJ-CZUORRHYSA-N 434.924 2.526 0 1 IFAF O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccc(F)cc3[nH]2)n1 1857543919 KFQDYWAXSKCOJK-UHFFFAOYSA-N 426.427 2.529 0 1 IFAF CC[C@@H](C1CCN(C(=O)c2cnn(-c3nc(=O)c4cccn4[nH]3)c2C)CC1)C(F)(F)F 1857605435 OICZIZKFAWMFAI-HNNXBMFYSA-N 436.438 2.957 0 1 IFAF COc1cc(CC[C@@H]2C[C@H](O)[C@H](CCO)[C@H](c3cc(OC)c(O)c(OC)c3)O2)ccc1O 2356411688 WPROOIYPNXKDCW-CVINXBIPSA-N 448.512 2.946 0 1 IFAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)CCc1ccccc1 61904458 SWXQCCRTDDDBSK-GOSISDBHSA-N 426.947 2.830 0 3 IFAF O=C(Cn1cnc2onc(-c3ccc(F)cc3)c2c1=O)N1CCC(N2CCCCC2)CC1 20574363 INJQSHKRZRJXNK-UHFFFAOYSA-N 439.491 2.668 0 1 IFAF O=C(O)CSCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(Cl)cc2)c1=O 25225065 HKSRWSQRUOHYSD-HIFRSBDPSA-N 432.929 2.932 0 1 IFAF biogenic CO[C@@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C 33943472 GWRLQYXJWRPPCU-MUCGCUDASA-N 443.540 2.994 0 1 IFAF CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCOCC4)cc3)nc1-2 42201295 GPJNTQGFTWMDLA-UHFFFAOYSA-N 447.543 2.651 0 1 IFAF COc1ccccc1N1CCN(CCN2C(=O)c3cccc4c(N)ccc(c34)C2=O)CC1 45314803 REZPDGXSVZCSCN-UHFFFAOYSA-N 430.508 2.849 0 1 IFAF O=c1cc(-c2ccc3c(c2)OCCO3)oc2cc(OCCN3CCOCC3)cc(O)c12 45506072 LGWVRJNVEGULJE-UHFFFAOYSA-N 425.437 2.648 0 1 IFAF Cc1nnc(C)n1C1CCN(CC[C@H](NC(=O)[C@H]2CCOC2)c2cccc(F)c2)CC1 49050824 HMDFNHCNLXLHGK-UGKGYDQZSA-N 429.540 2.955 0 1 IFAF COc1c(NCCNc2ccccn2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 72123222 WOULQABIVOVBAT-UHFFFAOYSA-N 427.436 2.684 0 1 IFAF COc1cc(-c2nc3ccc(NS(=O)(=O)c4ccoc4)cn3n2)cc(OC)c1OC 82081973 XXNODDGXFJSKEQ-UHFFFAOYSA-N 430.442 2.816 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)NC[C@H]1C 95693130 RIFMDYVXBSMSIP-IEGUWTFLSA-N 439.556 2.961 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95755206 UULCDSMPFJBLQO-PNLZDCPESA-N 446.592 2.509 0 1 IFAF CNC[C@H]1Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95833653 VOUNMKNYFUXNQJ-STXHMFSFSA-N 444.507 2.909 0 1 IFAF COC(=O)[C@@]1(O)[C@H]([S@@](C)=O)CC=C2[C@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@]21C 238788099 IXQHIUFFNHZVGQ-IBQXHDITSA-N 436.526 2.672 0 1 IFAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@@H]2ON=C(Br)[C@@H]2C1 473156153 SSFOIHMDVJUINV-PMPSAXMXSA-N 438.322 2.893 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(OC(F)(F)F)c3[nH]2)[C@@H](C)O)cc1 586936148 HMXFOTBLSGTDAD-BMIGLBTASA-N 445.419 2.871 0 1 IFAF O=C1COc2cc3[nH]c(-c4sccc4S(=O)(=O)NCc4ccco4)nc3cc2N1 586945632 JSBSDYRBBYRRJQ-UHFFFAOYSA-N 430.467 2.694 0 1 IFAF CCCCC[C@@H](C(=O)NCNC(=O)[C@@H]1CC[C@@H](c2ccccc2)O1)[C@@H](CC)N(O)C=O 1857580860 QWJSNJDBDYZPHJ-CGXNFDGLSA-N 433.549 2.919 0 1 IFAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccccc2F)[C@@H]1Cc1ccnc(COc2ccccc2)n1 2356304634 WWGSSKZVGDCFFR-AWAHEQQVSA-N 437.515 2.885 0 1 IFAF CC[C@]1(O)CC[C@@H]2CC=C3OC(=C4OC(=O)C(CO)=C4OC)[C@H](C)[C@@H]3[C@H]3CCC[C@H]1N23 2356320418 GDFVITXRPUGOCR-TWCLAXKFSA-N 431.529 2.744 0 1 IFAF COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1 95889066 YMMCQQLHTFZNMG-YFVAEKQCSA-N 438.480 2.883 0 3 IFAF CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@@H]1Oc1ccc(C[C@H](N)C(=O)O)cc1 27868167 YYMDJUMNYIUJRS-SIKLNZKXSA-N 439.512 2.904 0 1 IFAF COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(F)cc3)C[C@H]1[C@H](S(=O)(=O)O)N2 49803419 WUDJZYKQXGHSAM-LPHOPBHVSA-N 434.445 2.738 0 1 IFAF CC1=CC(=O)O[C@H]1C/C=C(\C)CC[C@@H]1[C@@]2(C)CC[C@@H](O)[C@](C)(CO)[C@@H]2[C@@H](O)C[C@@]1(C)O 59779441 WCXUHQRLXBOHIU-KIJJCCRXSA-N 436.589 2.882 0 1 IFAF Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)c2)cn1 84619256 KADWYJUBGMHRCN-LALYWJPESA-N 444.539 2.796 0 1 IFAF in-vitro C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CC1 95701565 VYSZTMGQWVOUHX-WHSLLNHNSA-N 427.545 2.737 0 1 IFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)C 95854252 VABJLQQHMRLJOL-PNCHPQGNSA-N 439.556 2.650 0 1 IFAF COc1cccc(CNC(=O)c2ccc(C/N=c3/c(N4CCC(C)CC4)c(O)c3=O)cc2)c1 103900313 OCQVCPZZZSMOLE-QYQHSDTDSA-N 447.535 2.904 0 1 IFAF O=C1N=Nc2nc(CN3CCN(S(=O)(=O)c4cccc(F)c4)CC3)nc3cccc1c23 169710173 DYBBQUWQSCAAJU-UHFFFAOYSA-N 440.460 2.513 0 1 IFAF O=C(CCCc1cn[nH]n1)N[C@H]1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)C1 217396435 ZFRIAYKSHGVGIO-INIZCTEOSA-N 426.304 2.962 0 1 IFAF COC(=O)C(=O)C[C@]1(c2cc(C)on2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587789855 ATJONZWSGNJMFN-YYSFKGJASA-N 425.254 2.795 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@H]2N2CCS(=O)(=O)CC2)N1 587842888 GZNGNKLLVREWNK-ZNOIYHFQSA-N 445.398 2.991 0 1 IFAF CC(C)(C)OC(=O)NC[C@@](C)(CN)CNc1ccnc(O)c1-c1nc2c([nH]1)CCCC2 653729615 WEXWTZIIOYMJEG-QFIPXVFZSA-N 430.553 2.958 0 1 IFAF COC(=O)[C@H]1CCCN1c1ncc(-c2ccc3c(N=c4cncc[nH]4)ccnc3c2)cn1 1857552529 JGHSCGTUSYNBIU-HXUWFJFHSA-N 427.468 2.789 0 1 IFAF CCONC(=O)c1ccc(OCC[C@@H](C)CCN2CCN(c3cc[nH]c(=N)c3)C2=O)cc1 1857620749 YYOKOKXVRIHLQL-KRWDZBQOSA-N 441.532 2.913 0 1 IFAF Cn1ccc2cc(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3c[nH]ccc3=N)c(F)cc21 1857749057 YBVKDHWOXJDIKI-GMAHTHKFSA-N 443.482 2.951 0 1 IFAF O=C(Cc1cccs1)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4cccs4)n3)CO[C@@H]12 25434372 CPNQYRSBUUCKMC-LVFSCSRESA-N 428.539 2.572 0 1 IFAF biogenic CN1C(=O)C2(CCN(S(=O)(=O)C[C@]34CC[C@H](CC3=O)C4(C)C)CC2)c2ccccc21 27305754 HPLLFPMXQQRORV-WAIKUNEKSA-N 430.570 2.722 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO 95675400 BCMJULRZXHZHRC-FDGCKHTNSA-N 441.528 2.993 0 1 IFAF O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1Cc1ccccc1Cl)N1CCCCC1 95884583 VQCZTXNNKFBGGK-JRSMBCBASA-N 441.959 2.678 0 1 IFAF COc1ccc(-n2c(SCc3cc(=O)n4ccccc4n3)nc3nnc(C)c-3c2N)cc1 103623137 CCYYTGKEIDOHEA-UHFFFAOYSA-N 445.508 2.967 0 1 IFAF CCNC(=O)Nc1ccc2ncc(-c3ccc(OCCCN4CCOCC4)cc3)nc2n1 169711821 RSIBWWOEXPPUAQ-UHFFFAOYSA-N 436.516 2.934 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1C[C@H]2C[C@H](Nc3cnc(C(F)(F)F)cn3)[C@H]1C2 261095014 FFRFKFZPBDAESX-DUVNUKRYSA-N 429.406 2.791 0 1 IFAF O=S(=O)(NCc1nc2cc(F)cc(C(F)(F)F)c2[nH]1)c1ccc2c(c1)OCCO2 586941257 IKGVKKPPGFSUFU-UHFFFAOYSA-N 431.367 2.971 0 1 IFAF COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cc(C)on4)nn3)ccc2O)c1 653726636 RVJYTRQUACDTGA-UHFFFAOYSA-N 448.439 2.920 0 1 IFAF CC(C)(C)c1[nH]cnc1/C=c1\nc(O)/c(=C/c2cccc(C(=O)c3ccsc3)c2)nc1O 1857642484 MXSNKYPMWVBUPM-BJPQZVBLSA-N 446.532 2.859 0 1 IFAF CC(C)C1=C2[C@@H]3CC[C@@H]4CO[C@]5(O)[C@H](O)CO[C@@H]6O[C@H]([C@@H]4[C@@]65O)[C@]3(C)CC[C@]2(C)CC1 2356565907 PYPUSSXUEHUWKP-CXQQFZAYSA-N 434.573 2.748 0 1 IFAF O=C(C1=CC2=N[C@@H](c3ccco3)C[C@@H](C(F)(F)F)N2N1)N1CCN(c2ccccn2)CC1 18209775 PIXBPVRIYXEZBS-PBHICJAKSA-N 446.433 2.502 0 3 IFAF Cc1ccc(-n2nc3c(N4CCC[C@H](C(=O)NCCN(C)C)C4)nnc(C)c3c2C)cc1 9224402 YEMCDIRWIOOFOT-IBGZPJMESA-N 435.576 2.635 0 1 IFAF COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(C)oc(=O)c1Cl)C2=O 13744331 PEVIQIXPBCSXTR-UHFFFAOYSA-N 427.862 2.915 0 1 IFAF C[C@@H]1C=C[C@](Cc2ccccc2)(C(=O)NCCN2CCOCC2)N1C(=O)c1ccccc1 33913750 IMGQSBWUHXRAII-RLWLMLJZSA-N 433.552 2.517 0 1 IFAF COc1cccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5ccncc5)CC(=O)N4[C@H]3CO)cc2)c1 95795827 XIXMFKYZMQAWHS-GIFXNVAJSA-N 443.503 2.569 0 1 IFAF COC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95889443 ANBHAEVZQGXPDF-QGPMSJSTSA-N 444.509 2.944 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21 95891686 WRKYVIHZIFPYOT-QRFRQXIXSA-N 442.443 2.933 0 1 IFAF Cc1noc(C)c1S(=O)(=O)NCc1ccc(-c2cccc(NS(C)(=O)=O)c2)cc1 103281438 QQPUXLHROOOOCT-UHFFFAOYSA-N 435.527 2.808 0 1 IFAF CN1CCN(CCCNC(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccccc2)CC1 104213862 OKSCBRDSRWBDBO-ILBGXUMGSA-N 449.599 2.598 0 1 IFAF C[C@@]1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@H]2COCCN32)CCCS1(=O)=O 218232665 LZNGOOULYXPJBO-PEBXRYMYSA-N 440.525 2.646 0 1 IFAF Cc1cc2c(-c3nc4c(c(C(C)(C)S(C)(=O)=O)n3)OC[C@@H]3COCCN43)cccc2[nH]1 218321699 DKRUWSYFNYJMHA-AWEZNQCLSA-N 442.541 2.811 0 1 IFAF Cc1cnc2c(c1)nnn2-c1ccc(C(=O)N(c2ncccc2Cl)[C@@H]2CCCNC2)nc1 219140764 UVVXRMZCPKQLAO-OAHLLOKOSA-N 448.918 2.966 0 1 IFAF NS(=O)(=O)c1ccc(CCc2nc3cccc(I)c3[nH]2)cc1 586929779 JLHMCWDMYQYDHN-UHFFFAOYSA-N 427.267 2.600 0 1 IFAF CCn1nccc1[C@]1(CC(=O)C(=O)OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587762728 ZVTAEFPJLUCMHR-JEOXALJRSA-N 438.297 2.715 0 1 IFAF CCCc1noc(C2=C(C)CS[C@@H]3[C@H](NC(=O)COc4ccc(C)cc4)C(=O)N23)n1 1857553335 MDNBEVDFWRHLCN-DYESRHJHSA-N 428.514 2.540 0 1 IFAF CN1CCN(c2cc(C(F)(F)F)nc(SCCC(=O)NCc3ccco3)n2)CC1 1857580629 ZNNLJLFHLQOVJO-UHFFFAOYSA-N 429.468 2.639 0 1 IFAF O=C(NCc1ncccc1F)c1csc(CCNCc2nc3cccc(F)c3[nH]2)n1 1857621782 ZUEFDVYMBMABCZ-UHFFFAOYSA-N 428.468 2.955 0 1 IFAF Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nc4c3ccn4C)cn2)n1 1857768815 LQAGTZGPTKEOOY-FYYLOGMGSA-N 444.539 2.993 0 1 IFAF O=C(NCc1ccc(F)cc1)c1ncc2c(N3CCCCS3(=O)=O)cccc2c1O 1911572196 QGSHLBHRGNERTJ-UHFFFAOYSA-N 429.473 2.940 0 1 IFAF C[C@H]1CCCCN1CCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 9211089 IQKDBWIOLOWPQY-RBUKOAKNSA-N 439.608 2.760 0 3 IFAF COc1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@@H](CC4CCCCC4)NC(=O)[C@H]3C2)cc1 33891584 BMOKIWRQTYMXCS-MISYRCLQSA-N 428.533 2.645 0 1 IFAF biogenic O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3cc(F)ccc3Cl)CC2)nn1 34565828 LMLXNRYGWLSELC-UHFFFAOYSA-N 431.899 2.761 0 1 IFAF COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C1=NCC3(CCCCC3)CN12 35933976 UMFUNPLMLVDNME-INIZCTEOSA-N 431.558 2.851 0 1 IFAF CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)Nc1ccc(Br)cc1 49035265 NCEKOWICUMNCEY-PBHICJAKSA-N 438.322 2.809 0 1 IFAF CN1CCc2nc(C(=O)NCCN(C)C(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 71296432 HOPWNJVGURQHHP-UHFFFAOYSA-N 431.949 2.768 0 1 IFAF COc1cc2nc(N3CCN(c4ccccc4F)CC3)nc(NC[C@H](C)O)c2cc1OC 82129789 JBNJJPPNWPEWJU-HNNXBMFYSA-N 441.507 2.905 0 1 IFAF O=C1CN(S(=O)(=O)c2ccccc2)C[C@H]2[C@H](c3ccc(C4=CCCC4)cc3)[C@@H](CO)N12 95797891 BHEGRATUMOHSRD-ZDXQCDESSA-N 438.549 2.614 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95832533 KERWDAWMMUTAKQ-PNLZDCPESA-N 431.577 2.574 0 1 IFAF CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21 95892168 JITNZFCIXRRHJK-VDZJLULYSA-N 431.489 2.606 0 1 IFAF Cc1ccc(NC(=O)[C@@H]2[C@@H]3C=C[C@@]4(O3)[C@@H](C(=O)NC3CCCCC3)N(C3CC3)C(=O)[C@H]24)cc1 101393499 GCFPDJBRSQINIT-DTUNTVCMSA-N 449.551 2.695 0 1 IFAF C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3ccccc3F)n2)C[C@@H](N)[C@@H]1O 168531899 TWKFMGOCTFDNLY-OIAISFKWSA-N 439.466 2.818 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c2cccnc2Oc2ccccc2)C1 299875984 DWGACJDIEUENFG-DSKINZAPSA-N 441.528 2.771 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2cccnc2SC)C1 299880141 LTNKNARHKDGWEY-ZHALLVOQSA-N 437.606 2.727 0 1 IFAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1 586946331 KHJWMIYSBWRWIT-HNNXBMFYSA-N 429.498 2.849 0 1 IFAF C[C@@H](F)[C@@H](N)c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587125620 SURULFVCSLTUQE-OPAMFIHVSA-N 438.551 2.963 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)NC[C@H]3CCCO3)cc1)O2 587411381 ZHZLZNHLAIAJSA-ZHRRBRCNSA-N 430.526 2.915 0 1 IFAF NC(=O)c1ccn(-c2cccc(NC(=O)NCCN3CCN(c4ccccc4)CC3)c2)c1 1857547874 GSQCUNURQNCAGE-UHFFFAOYSA-N 432.528 2.520 0 1 IFAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc(F)c(F)c2)[C@@H]1Cc1ccnc(-c2cccnc2)n1 2356288963 NJLSXEJEQOWJRM-GMQQQROESA-N 426.467 2.507 0 1 IFAF CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccco3)[C@H](O)CC[C@H]2[C@@]1(C)CO 2356317731 OLGXDPIBBDCXBO-VMOSYGLWSA-N 436.549 2.586 0 1 IFAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)c(OC)c1 4310342 YRADMVNJPDHRPL-CTNGQTDRSA-N 448.903 2.574 0 1 IFAF CCCCc1nc2c(=O)[nH][nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 25971653 WYORVCBZFIMQEE-UHFFFAOYSA-N 442.483 2.651 0 1 IFAF O=C(O)[C@H]1CN(CCCP(=O)(O)O)CCN1CCC(c1ccccc1)c1ccccc1 26737351 VDQHHCNKARUPDD-JOCHJYFZSA-N 446.484 2.847 0 1 IFAF CC(C)NC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1 27548795 MZVQWKGRAPMHIJ-NRFANRHFSA-N 438.553 2.538 0 1 IFAF Oc1ccc(CN2CC[C@H](N3CCN(CCc4ccccc4)CC3)[C@H](O)C2)cc1Cl 58519432 CCGFSZVKSQPTHE-LADGPHEKSA-N 429.992 2.841 0 1 IFAF O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@@H](c3c(Cl)cccc3Cl)[C@@H]12 95585614 AMAAVTIAJSORPS-ZJUUUORDSA-N 428.282 2.958 0 1 IFAF Cc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@@H]23)cc1 95664140 PWWGPPAFJNXYSE-LSQMVHIFSA-N 427.504 2.868 0 1 IFAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@@H]23)cc1 95795348 LURUAEVVSCDZBN-ARNLJNQMSA-N 427.504 2.868 0 1 IFAF CNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95889473 UJWSMQVYJQZYBH-QGPMSJSTSA-N 443.525 2.517 0 1 IFAF CN(C)C(=O)N[C@H]1CC[C@@H](CN2[C@H]3CC[C@@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)CC1 101363728 HEQPQHRIPVNCLE-AHYZWLESSA-N 428.577 2.990 0 1 IFAF c1cc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCOCC3)c2cn1 117679479 QKFMIXAVODWZLI-UHFFFAOYSA-N 430.516 2.879 0 1 IFAF NC(=O)n1cc(NC(=O)N2NCC[C@@H]2C(=O)NCc2cccc(Cl)c2)c2ccccc21 148308268 RWLOMOJNYTWUON-GOSISDBHSA-N 440.891 2.649 0 1 IFAF C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@]12O 253665299 AISBGAJDNGFBRL-FKRJMTOBSA-N 446.540 2.937 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(O[C@@H]4CCOC4)c3F)C2)cc1 261145645 NTYAMPCVMVIERF-GDIGMMSISA-N 430.480 2.638 0 1 IFAF Nc1ncnc2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@@H](N)C5)c(F)cc4c3=O)nc12 587172558 IJLLYBIMCQXJCM-GFCCVEGCSA-N 448.506 2.709 0 1 IFAF CCn1cc(C(=O)C[C@]2(C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587761361 ARRYXWUPWYKTRW-WLRWDXFRSA-N 438.297 2.980 0 1 IFAF Nc1ncc(-c2cc([C@H]3[C@@H]4CN(C5COC5)C[C@@H]43)cc(N3CCC3)n2)cc1OC(F)F 653758363 CYIHXHFGUNLYTE-IGOJGBNBSA-N 429.471 2.581 0 1 IFAF Cc1cccc(C)c1OCCN[C@@H](C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2 653833233 NQJAQUQDUQZJDT-IBGZPJMESA-N 425.573 2.747 0 1 IFAF Cc1cc(C)nc(NC(=O)NS(=O)(=O)Oc2ccccc2C(=O)Oc2ccccc2)n1 1857603324 MAECBKYPUBIHOI-UHFFFAOYSA-N 442.453 2.758 0 1 IFAF N=c1cc(C(F)F)c(-c2cc(N3[C@H]4CC[C@H]3COC4)nc(N3[C@H]4CC[C@H]3COC4)n2)c[nH]1 1857650290 LUIGGHXGLHLGHT-AJNGGQMLSA-N 444.486 2.624 0 1 IFAF CC(=O)N[C@@H](CSC(=S)NCCP(=O)(OCC(C)C)OCC(C)C)C(=O)O 1857768428 HDTAMKNXTNPTIE-AWEZNQCLSA-N 442.540 2.722 0 1 IFAF CN(C(=O)Cc1ccc(CNS(C)(=O)=O)cc1)[C@H](CN1CCCC1)c1ccccc1 28470298 NLJSDKXZHNIGBT-JOCHJYFZSA-N 429.586 2.574 0 1 IFAF O=S1(=O)CCCN1c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12 40874189 DEKYASBIXCFHDO-UHFFFAOYSA-N 441.444 2.655 0 1 IFAF COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)CC4CC4)c3F)cc12 72182195 RZQMYYLKHROHCG-UHFFFAOYSA-N 437.428 2.649 0 1 IFAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)CC1CC1 95818941 WMFVMPIFUGJWHY-QZMQVMSPSA-N 443.588 2.526 0 1 IFAF CCCC(=O)c1c(O)c(C)c(O)c(C[C@@H]2C(=O)[C@H](C(=O)CCC)C(=O)C(C)(C)C2=O)c1O 169684603 CPYIAGRDDAUWHX-DYVFJYSZSA-N 446.496 2.986 0 1 IFAF CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@H]2[C@H](C)C(C)=C[C@@H]3/C=C(\C)CC[C@H](O)C1=O 238754469 GKNWQNLEUNDXAP-SSQPGYQCSA-N 431.573 2.990 0 1 IFAF CC(C)NC(=O)N[C@H]1CC[C@H](Nc2ncc3ccc(=O)n(C4CCOCC4)c3n2)CC1 473120699 PBXFZPKEBIEGOE-QAQDUYKDSA-N 428.537 2.574 0 1 IFAF CS(=O)(=O)N1CCC[C@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1 587658512 SKOZUPVLIARMHC-AWEZNQCLSA-N 447.463 2.654 0 1 IFAF CC(C)(C)OC(=O)N1CCC(=O)[C@H]([C@@H]2N[C@H](C(=O)O)Cc3c2cnc2ccccc32)C1 963228730 IMEBXYKGGWNZTG-IMFGXOCKSA-N 425.485 2.701 0 1 IFAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccccc1 61923466 BUBACVCJOJVMOV-HXUWFJFHSA-N 434.540 2.541 0 3 IFAF CCOC(=O)[C@]12CCCC=C1N(CCCOC)C(=O)[C@@H]2CC(=O)NCc1ccc(C)o1 203466707 XKRXCESCUOLXGR-MBSDFSHPSA-N 432.517 2.707 0 3 IFAF CN(CCC(=O)N[C@@H](CC(=O)O)c1ccccc1)C(=O)c1cc2cc(C(=N)N)ccc2o1 13776137 BKAFLTJDDHLGDJ-KRWDZBQOSA-N 436.468 2.511 0 1 IFAF CCOC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)CCCCc1ccccc1 27097597 BJEHDFJENJGXGI-WOJBJXKFSA-N 432.561 2.957 0 1 IFAF O=C(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccccc1-n1nccn1 49045797 JANYIILYPVTKHH-QHCPKHFHSA-N 428.496 2.780 0 1 IFAF Cc1cc([C@H](OC[C@@H](O)CNCCN)c2ccncc2)c2cc(Br)ccc2n1 49048977 IICUDTKHXAPGKE-LAUBAEHRSA-N 445.361 2.716 0 1 IFAF CC(C)S(=O)(=O)N[C@@H]1Cc2ccc(-c3cccc(CN4CCCS4(=O)=O)c3)cc2C1 64311426 QFISGDWUAHNUKJ-JOCHJYFZSA-N 448.610 2.684 0 1 IFAF CC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3cnc(-c4ccoc4)nc3)c2)[C@H](O)[C@@H](O)[C@@H]1O 64560067 UFDKYHZYVLFOIC-ADAARDCZSA-N 430.888 2.913 0 1 IFAF CCN1CCCn2nc(C3CCN(C(=O)c4cncc(Br)c4)CC3)cc2C1=O 65225813 SXNKQFBQJNFCRX-UHFFFAOYSA-N 446.349 2.926 0 1 IFAF CCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1 95880982 MEJSIHNCLGKVPN-IQFVJIFQSA-N 433.552 2.716 0 1 IFAF O=C(Cc1ccncc1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1 95907119 VKLUEJXQBKWDCF-UFYCRDLUSA-N 446.935 2.514 0 1 IFAF COC(=O)c1c(-c2ccc(C(=O)N(c3ncccc3C)[C@@H]3CCCNC3)cc2)cnn1C 219147563 VDRAMRAAPSBWGS-LJQANCHMSA-N 433.512 2.976 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)[C@@H](C)O)cc1 586937286 LOCDBEQRHMEAQW-HWPZZCPQSA-N 429.420 2.991 0 1 IFAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccc(F)cc2[nH]1 586938943 YCJKGYXNOAMOJV-OAHLLOKOSA-N 445.925 2.810 0 1 IFAF C=CN1CC[C@H]([C@@]2(c3cc(OC)cc(OC)c3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)C1=O 963029376 RPWSJIKPMLBOMX-ZJEXDUHMSA-N 447.535 2.993 0 1 IFAF CC(=O)NC1=C(CN2CCOCC2)N=C(c2ccccn2)N[C@@H]1c1ccc(F)cc1Cl 1772626987 XHCUGXSYTOIZNO-HXUWFJFHSA-N 443.910 2.645 0 1 IFAF CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCC(=O)Nc1ccc(C(C)(C)C)cc1 1857769373 SZDFDEOPRKEQBC-UHFFFAOYSA-N 441.532 2.549 0 1 IFAF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]23OC(=O)C=C[C@H](O)[C@@H](O)[C@H](C)C1 2356671554 CTCWWHNYPVOMQP-GCPWDTITSA-N 431.573 2.905 0 1 IFAF COCCN1CCN(C(=O)c2ccc3nc(Cc4ccc(OC)c(OC)c4)oc3c2)CC1 14979391 MKBXYVIVKHASKA-UHFFFAOYSA-N 439.512 2.840 0 3 IFAF O=C(NCc1ccccc1F)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 768386 VALNYHQKLSAKFD-SIKLNZKXSA-N 434.471 2.732 0 1 IFAF O=C1CC[C@](CCC(=O)N2CCC[C@@H]2c2n[nH]c(=O)[nH]2)(Cc2ccc3ccccc3c2)N1 12052424 RNLWVDCMNPQGQK-DVECYGJZSA-N 433.512 2.586 0 1 IFAF Cc1cnc(-n2ncc(C(=O)NC[C@H]3COCCO3)c2C2CC2)nc1-c1cccs1 12079495 VBQYSWRDXQFDIO-HNNXBMFYSA-N 425.514 2.722 0 1 IFAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccco3)c2=O)cc1 25209659 QVVFPQLKQCNVCZ-WBVHZDCISA-N 433.464 2.962 0 1 IFAF biogenic COc1cccc(NC(=O)N[C@@H]2CCc3ccccc3N(CC(=O)N3CCCC3)C2=O)c1 27996427 VUTUOYUMVJTZAP-HXUWFJFHSA-N 436.512 2.787 0 1 IFAF O=C(c1ccncc1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4ccccc4)NC3=O)ccc21 28458283 NULLMYNWZQLJGN-HXUWFJFHSA-N 448.504 2.740 0 1 IFAF C[C@@]1(C(=O)Nc2cnccn2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 45300508 YSRFTZRNFJRVPH-QFIPXVFZSA-N 444.503 2.861 0 1 IFAF CNC(=O)[C@H]1Cc2c([nH]c3c(C)cccc23)[C@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 45323149 NHJHKSZFYRFJIO-IERDGZPVSA-N 444.413 2.831 0 1 IFAF Cc1c(N2CCC3=C(C2)[C@H](O)CCS3)c(N)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 49777145 BQFJLYPOUZVCLX-QGZVFWFLSA-N 427.526 2.887 0 1 IFAF COc1c(Br)cc(Cc2c3nc(N)nc-3cc[nH]c2=O)cc1Br 145655938 NLURMCUFTZKREP-UHFFFAOYSA-N 440.095 2.976 0 1 IFAF Cc1ccc([C@]2(O)CCOC[C@H]2O)cc1-c1nnc2c(C)nc3ccc(C4CC4)nc3n12 145749035 CYFNFWBPQBWVDR-HYBUGGRVSA-N 431.496 2.803 0 1 IFAF C[C@@H]1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCS1(=O)=O 201832021 SNXSDKSDGLAPCM-WYRIXSBYSA-N 438.912 2.906 0 1 IFAF COC(=O)c1cc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2cn1 586950652 IZGZFZJIQGPNLQ-UHFFFAOYSA-N 429.502 2.677 0 1 IFAF CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587760159 IXXDWPPTQHLRPM-BLWXERESSA-N 427.314 2.748 0 1 IFAF C[S@@](=O)CCCCNC(=S)SCCSC(=S)NCCCC[S@](C)=O 1857559057 CSNKRAXNVRKGEB-PSWAGMNNSA-N 448.792 2.519 0 1 IFAF CN1CCOc2c1cnn1c(-c3ccc4ccnc(NCC5(F)CCNCC5)c4c3)nnc21 1857559592 FDOTVWCTNRPFBV-UHFFFAOYSA-N 448.506 2.672 0 1 IFAF Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N[C@H](C(=O)O)C(C)C 6013512 PLHSUHIGPKJBNU-KRWDZBQOSA-N 445.946 2.869 0 3 IFAF O=C(CNC(=S)N(CCCN1CCOCC1)Cc1cccs1)N1CCCCCC1 13544589 AUQSHKUNFZCVLH-UHFFFAOYSA-N 438.663 2.550 0 3 IFAF Cc1ccc2nc3c(=O)n(CC(=O)Nc4ccccc4N4CCN(C)CC4)[nH]cc-3c2c1 15942864 IOESPLKRAJTDRF-UHFFFAOYSA-N 430.512 2.528 0 3 IFAF Cc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)c(Cl)c1 20487510 ITMIOWUAOJCMET-UHFFFAOYSA-N 447.742 2.695 0 3 IFAF O=C1CN2Cc3cc(OCCCC(=O)N(CCCCO)C4CCCCC4)ccc3N=C2N1 26943554 ZKKKIYRDQBHBMM-UHFFFAOYSA-N 442.560 2.712 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)CC1 28771123 YNJVCNKZQNAPMV-XJMWNJKVSA-N 435.568 2.651 0 1 IFAF COc1ccc(CN2CC[C@H]3C=CC[C@@H](C(=O)NCc4cccnc4)[C@H]3C2=O)cc1OC 36382964 VNPOPSPVZHTPDF-VIZSFHNOSA-N 435.524 2.956 0 1 IFAF CCn1c2ccccc2c2nnc(S(=O)(=O)CCCn3c(=O)[nH]c4ccccc43)nc21 45374784 XRSSSUGIVBGONB-UHFFFAOYSA-N 436.497 2.506 0 1 IFAF CCN1[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]1[C@@H](C(=O)N1CCCCC1)[C@@H]2CO 95879973 DUQRAJOEKSGIMK-QQUTXWOLSA-N 439.531 2.650 0 1 IFAF Cc1cc(=O)oc2cc(OCc3cn(CCCN4C(=O)c5ccccc5C4=O)nn3)ccc12 169311502 GRKGXQZADUSLJZ-UHFFFAOYSA-N 444.447 2.958 0 1 IFAF O=C(Nc1cccnc1C(=O)N1CCCC1)c1nc(C2CC2)cnc1Nc1cncnc1 169701821 SPRIJEBROKJBJJ-UHFFFAOYSA-N 430.472 2.771 0 1 IFAF Cc1ccc(-n2nc([C@H]3CCNC(=O)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 203724792 VZYNSLHYISPSDD-MRXNPFEDSA-N 429.484 2.859 0 1 IFAF Cc1nc([C@@](C)(CC2CC2)NC(=O)c2cnc(N3CC(F)(F)C3)c(OCC3CC3)n2)no1 207386231 HXTVBFCYIHZIFC-HXUWFJFHSA-N 448.474 2.857 0 1 IFAF COc1cccc2c3c(cnc12)CCN[C@@]3(C)c1nn(C)cc1I 963054394 IMMJLVQZZUGTFH-GOSISDBHSA-N 434.281 2.991 0 1 IFAF N=c1nc(O)c2c(Cc3ccc(C(=O)Nc4ccccc4CCC(=O)O)cc3)c[nH]c2[nH]1 1857565380 PABYCMRDFQGQKT-UHFFFAOYSA-N 431.452 2.936 0 1 IFAF C/C=C/Cn1cc(-c2ccc(C(=O)N3CCN(C)CC3)c(Cl)c2)n2cncc2c1=O 1857580581 LLEASIMCOJYWBW-ONEGZZNKSA-N 425.920 2.780 0 1 IFAF O=S(=O)(Nc1cccc(-c2cn(-c3ccc(Cl)cc3)nn2)c1)c1cnc(O)nc1O 1857595270 ZVKKHPPAHPDWOL-UHFFFAOYSA-N 444.860 2.590 0 1 IFAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)Cc2ccccc2Cl)c1 61895520 HVCUEULZVMGUKJ-HXUWFJFHSA-N 438.908 2.826 0 3 IFAF COC(=O)C[C@H]1Nc2ccc(C(=O)N(C)Cc3cc4ccccc4n3C)cc2CN(C)C1=O 589751 SMHQHIYGXNMNCE-OAQYLSRUSA-N 448.523 2.766 0 1 IFAF O=C(NC[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]3(O)CO1)c1ccccc1 49802987 YDMZTSLBJFINAW-MDVLPONGSA-N 448.563 2.620 0 1 IFAF Cn1ccc(NC(=O)[C@H](CC2CCCC2)n2ccc(S(=O)(=O)C3CCC3)cc2=O)n1 71280815 UWSICVKBJUIDIU-SFHVURJKSA-N 432.546 2.668 0 1 IFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)NC3CCCCC3)c2O[C@@H]1CN(C)C 95857593 NSTVOUOUGMNVOB-CBGDNZLLSA-N 446.592 2.923 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95861577 KNOZLDDBSFHVTH-PDSXEYIOSA-N 444.507 2.909 0 1 IFAF COc1cc(-c2ncoc2-c2ccc(OC)c3ncn(CC(N)=O)c23)cc(OC)c1OC 96931686 DEWHVBLDWICICP-UHFFFAOYSA-N 438.440 2.878 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3nccc(-c4ccco4)n3)C[C@H]2C1 116823808 ROMWKCBGVCVNCZ-IAGOWNOFSA-N 427.468 2.526 0 1 IFAF C[C@H](CC(=O)N[C@H](CC(=O)O)c1ccccc1)NC(=O)c1cc2cc(C(=N)N)ccc2o1 137747414 WUZSNWBBAUJIQE-CXAGYDPISA-N 436.468 2.557 0 1 IFAF Cn1cc(-c2cc(C(=O)N3CC(O)C3)cc3c2-c2ccccc2[C@@]3(O)C(F)(F)F)cn1 144822650 PBDWTELPVVXSTN-NRFANRHFSA-N 429.398 2.682 0 1 IFAF COCCOCC(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167609742 RMYHXZQGCSLSLL-UHFFFAOYSA-N 436.512 2.908 0 1 IFAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]4[C@@H]5C(=O)N(C6CCCCC6)C(=O)[C@@H]5[C@@H]34)[C@H]2C(=O)N1C1CCCCC1 169302766 KSOCXRSCFJVURG-UAHLOUGESA-N 436.552 2.916 0 1 IFAF COc1ccc(CCNC[C@@H](O)COc2ccc(CNC(C)=O)cc2Cl)c(OC)c1 169335392 IRMVEGZBBCOKQL-GOSISDBHSA-N 436.936 2.565 0 1 IFAF NC[C@H](Nc1nccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1 169701261 STZHVHMQXOAZDZ-NSHGMRRFSA-N 443.559 2.980 0 1 IFAF CN(C[C@H](O)c1ccccc1)c1ccc(CCNC[C@@H](O)c2ccc(O)c(CO)c2)cc1 169729183 JHGYOHODXBDVBO-FTJBHMTQSA-N 436.552 2.920 0 1 IFAF Cc1ccc(Oc2ncc(CN3CCC(O)=C(C(=O)NCC(=O)O)C3=O)cc2Cl)cc1 208103366 YREUWJNJZIDJON-UHFFFAOYSA-N 445.859 2.581 0 1 IFAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3=C[C@H](CO)N(CC(=O)N(C)C)CC3)cc12 226066578 AIKDWDASBBEXIR-QGZVFWFLSA-N 438.503 2.916 0 1 IFAF CO[C@@H]1O[C@@H]2O[C@@]3(CC[C@]2(O)[C@H]1O)[C@@H](C)C[C@H](OC(C)=O)[C@@H]1C(C)(C)CCC[C@]13C 238771424 GSXSRLNHVCOZGT-OVWMRQBYSA-N 426.550 2.761 0 1 IFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCOc3cc(F)c(F)cc32)CC1 261133550 LQJDCNJOZWJUNO-WKILWMFISA-N 431.549 2.640 0 1 IFAF N[C@@H](Cc1cc(Br)c(O)c(Br)c1)c1nc2cnnc(O)c2[nH]1 586978563 XAQURHUQJZGIAY-QMMMGPOBSA-N 429.072 2.532 0 1 IFAF CC[C@H](c1nc2ccc(-n3cnnn3)cc2[nH]1)n1cc(I)c(C)n1 587185066 PFIKOYGZQFJPHY-CQSZACIVSA-N 434.245 2.648 0 1 IFAF COc1cc2c3c(c1)O[C@@H](c1cc(Br)c(OCC(N)=O)c(OC)c1)[C@@H](C2)C3=O 587410925 AEVACCIWHDNLNB-BUXKBTBVSA-N 448.269 2.819 0 1 IFAF COc1cc2c3c(c1)O[C@]1(CC(=O)N(c4cccc(Cl)c4)N=C1C(=O)O)[C@@H](C2)C3=O 587418592 JGXFNOCKPOIJET-LHSJRXKWSA-N 426.812 2.712 0 1 IFAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1)CC2=O 587488828 RIZMUHIBSWSMDA-HXPMCKFVSA-N 433.482 2.803 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4ncnc5ccccc45)C[C@@H]3C2)c1 1772604429 YWGPKWQBLJWLLK-HDICACEKSA-N 425.496 2.727 0 1 IFAF CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H]3CCCC[C@@H](OC)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356838809 MDJYUFDWRCOGDI-MYQBHMODSA-N 431.577 2.744 0 1 IFAF COc1ccc(CCNC(=O)CCc2nnc(Cc3ccc4c(c3)OCO4)o2)c(OC)c1 12314071 MBQIFBTYCLSFID-UHFFFAOYSA-N 439.468 2.698 0 3 IFAF CC(C)c1cc(C(=O)N2CCC[C@H](N3CCN(c4ccccc4F)CC3)C2)nc(N)n1 55074643 NORKTBNKMGUBJW-KRWDZBQOSA-N 426.540 2.748 0 3 IFAF CCO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C[C@@H]1NC(C)=O 14419388 FKPFPVWRVGBNSX-VMIIQTFKSA-N 441.480 2.725 0 1 IFAF biogenic CC(C)(C)OC(=O)N[C@H](Cc1ccc(NC(=O)c2cccc(NC(=N)N)c2)cc1)C(=O)O 29248751 DIMDWQUSJSWNOO-QGZVFWFLSA-N 441.488 2.765 0 1 IFAF COc1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@@H](CC4CCCCC4)NC(=O)[C@@H]3C2)cc1 33891580 BMOKIWRQTYMXCS-RLLQIKCJSA-N 428.533 2.645 0 1 IFAF biogenic CCc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2Cl)cc1 49069508 ZCUPHXMNGVNWAQ-BDHVOXNPSA-N 438.973 2.733 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)NCC(=O)OCCc3ccccn3)cs2)c1 82087311 FCPKTIIHYJYXON-UHFFFAOYSA-N 427.482 2.738 0 1 IFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C)CC31CN(C(=O)Nc2c(C)noc2C)C1 95663834 MTFDHHRBCCYAOS-QGZVFWFLSA-N 425.489 2.546 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)C 95852680 IPVHPKGMMKHKHQ-JKSBSHDWSA-N 431.577 2.987 0 1 IFAF COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cc4ncccc4o3)NC(=O)N(C(C)C)C1=O)C2 148775511 CAMJCHQEROUEAD-QHCPKHFHSA-N 434.452 2.648 0 1 IFAF C[C@@H]1COCCN1C1=N[C@@H]2N(CC[C@@H](C(F)(F)F)N2Cc2cncc(Cl)c2)C(=O)C1 263620532 HTJGYDUKBSAZGM-HNJNHCNJSA-N 445.873 2.507 0 1 IFAF in-vitro COc1ccc(-c2nc(-c3ccc(CC[C@@](N)(CO)COP(=O)(O)O)cc3)co2)cc1 299835070 KDCAOJUCTNZIPQ-OAQYLSRUSA-N 448.412 2.749 0 1 IFAF O=S(=O)(NCc1nc2ccc(F)c(Br)c2[nH]1)c1ccc2c(c1)OCCO2 586942466 VXAIVSPDZREPOC-UHFFFAOYSA-N 442.266 2.714 0 1 IFAF O=C(O)c1nn(Cc2nc3cc(Cl)nc(Cl)c3[nH]2)cc1I 587184469 CIXAOEPBADWLFT-UHFFFAOYSA-N 438.012 2.812 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](CS(C)(=O)=O)(c1cncc(Br)c1)O2 587409307 RIIXXGRPDZSGGT-QGZVFWFLSA-N 425.304 2.640 0 1 IFAF CCC[C@]1(CC(=O)N[C@@H]2CCOC2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575448 BMAFYLAJPGXNSI-NFHUAXAMSA-N 425.437 2.715 0 1 IFAF CC(C)(C)OC(=O)NCCN1CCC[C@@]2(C1)N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963231774 YOHUKACJJPGMDX-YKSBVNFPSA-N 440.544 2.650 0 1 IFAF CC(=O)O[C@@H]1C[C@]2(C)[C@@H]3CCc4cocc4[C@]3(CO)CC[C@@H]2[C@](C)(CO)[C@H]1OC(C)=O 2356802568 SKESQOFUIMCLNZ-HBOWXHLSSA-N 434.529 2.754 0 1 IFAF COC(=O)[C@H]1CCC(=O)N1[C@H](c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1 1645063 QAKWKFBDSZKEDA-DYESRHJHSA-N 429.469 2.974 0 3 IFAF COc1ccc(CN2C(=O)[C@H](CC(=O)NC3CCCC3)CC(C(=O)N(C)C)=C2C)cc1 61923358 OXQVHALAQYPMAL-SFHVURJKSA-N 427.545 2.855 0 3 IFAF COCCCN[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc21 2487613 IKYTYZULCPSLBG-FQEVSTJZSA-N 439.560 2.667 0 1 IFAF COC(=O)N1[C@H]2[C@@H](C[C@@]1(C)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1 5941631 LHLBHWPRGUKPKV-CDXJDZJCSA-N 430.482 2.709 0 1 IFAF CCN(CC)c1nc(NC[C@@H](O)c2ccc(O)c(CO)c2)c2cc(OC)c(OC)cc2n1 29417216 JQUUVYXJKJUASD-LJQANCHMSA-N 442.516 2.837 0 1 IFAF O=C(O)COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1c[nH]c2ccccc12 29570429 MHOAWSFMPMAKIO-NRFANRHFSA-N 448.479 2.730 0 1 IFAF C[C@@H](Nc1nc(N)nc(N2CCC(C[C@H](N)C(=O)O)CC2)n1)c1ccc2ccccc2c1 40862487 KMPMSVUDMRYDRC-KUHUBIRLSA-N 435.532 2.799 0 1 IFAF COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82084438 IVVYRKBXHNZOKF-GOSISDBHSA-N 427.482 2.593 0 1 IFAF COc1cc2nc(N3CCC(C(N)=O)CC3)nc(NCCCOC(C)C)c2cc1OC 82129671 JEMOVEDKAPHFIL-UHFFFAOYSA-N 431.537 2.576 0 1 IFAF Cc1noc(NS(=O)(=O)c2ccc(-n3ccc4c(c3=O)C(=O)OC4(C)C)cc2)c1C 96909502 IWSYWURJHPXCFO-UHFFFAOYSA-N 429.454 2.649 0 1 IFAF CN(C)C(=O)N[C@H]1CC[C@H](CN2[C@H]3CC[C@@H]2C[C@H](Oc2cccc(C(N)=O)c2)C3)CC1 101363718 HEQPQHRIPVNCLE-IPRIRHEESA-N 428.577 2.990 0 1 IFAF O=C(Nc1cc(Cl)ccc1OC1CCC(O)CC1)c1cnn2cc(CCO)cnc12 113654934 YVOVQBOUJDHXPR-UHFFFAOYSA-N 430.892 2.852 0 1 IFAF COc1cc(Br)c([C@H](N)c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1OC 586974129 BPIBEIVOFXGFPN-INIZCTEOSA-N 440.319 2.794 0 1 IFAF COc1ccc2cc([C@H]3N[C@H](C(=O)O)Cc4cc(F)ccc43)c(N3CCOCC3)nc2c1 962909480 MWONNYODFBCRDV-VXKWHMMOSA-N 437.471 2.907 0 1 IFAF C[C@H]1CC[C@]2(C1)NC(=O)c1c3c(c(O)c(=O)n12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3 1772576994 HZVZGBCYBDJLBV-SAHAZLINSA-N 445.878 2.761 0 1 IFAF Nc1ncc(-c2ccc(O)nc2)nc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)cc1 1772601957 OMZPVIZNEWJKKJ-HXUWFJFHSA-N 427.464 2.957 0 1 IFAF Cn1ccc2c(F)c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)c3c[nH]ccc3=N)ccc21 1857630117 XWVKDMFNESFUQW-REWPJTCUSA-N 443.482 2.951 0 1 IFAF Cn1nccc1-c1ccc(CN2C[C@@H](C(=O)N[C@H]3CCCC[C@@H]3O)Oc3ccccc32)cn1 1857637199 OPKUPBOWPFAAJY-APTRMMRNSA-N 447.539 2.669 0 1 IFAF COC(=O)[C@@H](Cc1ccc2c(c1)OCO2)[C@@H](Cc1ccc(OC)c(OC)c1)C(=O)OC 2356464257 CPEVDECFYIGOCL-SJORKVTESA-N 430.453 2.796 0 1 IFAF COc1cc2c(cc1OC)[C@H]1CN3C(=O)CC[C@H]3[C@@H](O)[C@@H]1c1cc(OC)c(OC)cc1-2 31907990 KIQPXAFGDZHFOT-UOIPHLHCSA-N 425.481 2.934 0 1 IFAF COC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccc(Cl)cc2)n1 82084368 JCHZCVPBPNQACY-CQSZACIVSA-N 427.935 2.562 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)CC(F)(F)F)cc2OC[C@H](C)NC[C@H]1C 95667543 ORTRZUOJERNCOR-IGCXYCKISA-N 431.455 2.671 0 1 IFAF O=C(C[C@H]1C=C[C@H](NC(=O)CC2CC2)[C@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95675274 RLBPWNWBWPNMOA-SGNDLWITSA-N 434.536 2.961 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)C1CC1 95701564 VYSZTMGQWVOUHX-QYWGDWMGSA-N 427.545 2.737 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95716978 VFCWJKASGFIUHM-IVNKHIOISA-N 437.540 2.950 0 1 IFAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1Cc1cccnc1 95795574 LIWYOOJPIYSMRO-RLBLXZPPSA-N 435.524 2.538 0 1 IFAF CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1 95888228 ASJCWGXGCFMQIX-IMFGXOCKSA-N 431.533 2.722 0 1 IFAF CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1 95899952 PGJKECYRVVETJP-FDGCKHTNSA-N 425.485 2.803 0 1 IFAF O=C(Cc1ccncc1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1 95907120 VKLUEJXQBKWDCF-VAMGGRTRSA-N 446.935 2.514 0 1 IFAF O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1cccs1 100286716 LUSNBDNOTWIJNQ-MSOLQXFVSA-N 432.929 2.685 0 1 IFAF CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C2=C(CCC(=O)N2Cc2ccccc2)C[C@@]3(O)[C@H]1C5 299834165 BKWSYTVAXNIJBM-BQRPEJFJSA-N 444.531 2.863 0 1 IFAF COC(=O)c1cc(Br)c2nc(-c3ccc(S(=O)(=O)N(C)C)o3)[nH]c2c1 586931971 QWIMXEZWRFAGKE-UHFFFAOYSA-N 428.264 2.622 0 1 IFAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3ccc(O)cc3[nH]2)c1 586943889 INHFEISAOKMDNA-UHFFFAOYSA-N 448.932 2.880 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C2/NCCNC2=O)(c2ccccc2)N1 587796633 QPHSGCNGFJIEAO-MQHHXBHXSA-N 430.321 2.969 0 1 IFAF C[C@@]1(COc2cc(Cl)cc(Cl)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963216481 CYOBJZGIIIZOIH-TWOQFEAHSA-N 435.311 2.769 0 1 IFAF COc1c(N2CC[C@@H](CN)C2)c(F)cc2c1N(Cc1ccccc1)C[C@H](C(=O)O)C2=O 1857750722 MQEJLQMZOBNBGG-RDJZCZTQSA-N 427.476 2.523 0 1 IFAF Cc1ccn(-c2ccc(CN3C[C@H](C(=O)N[C@H]4CCCC[C@@H]4O)Oc4ccccc43)cn2)n1 1857750766 BVUZWBIRVRRTAC-IEIRFRATSA-N 447.539 2.763 0 1 IFAF CCOC(=O)[C@@H]1CN(CCn2c(O)nc3ccccc3c2=O)CC[C@@H]1c1cccs1 1857762253 XZQNOBUSPQZRBM-DOTOQJQBSA-N 427.526 2.832 0 1 IFAF COC(=O)C1=C[C@H](OC(C)=O)[C@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@H](O)O[C@H](c3ccoc3)C[C@]12C 2356692520 ZOVBLVRDCOPISO-NRQDOLSLSA-N 434.485 2.504 0 1 IFAF CNC[C@@H]1Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 61948310 VOUNMKNYFUXNQJ-MDOVXXIYSA-N 444.507 2.909 0 3 IFAF CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc(-c4cccnc4)no3)CC2)cc1 1502829 SYPUWBLFDLFQCC-UHFFFAOYSA-N 427.486 2.658 0 1 IFAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@H]2C(=O)NCCCN2CCCC2=O)cc1 4042908 SYXUQOIBGLYDRF-LADGPHEKSA-N 434.540 2.973 0 1 IFAF CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C 22129838 FBHSPRKOSMHSIF-DBPZGIAFSA-N 441.524 2.563 0 1 IFAF O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2cccnc2)cc1)c1ccc(F)cc1 26183971 WWPYNKRNJNPFSG-FQEVSTJZSA-N 445.516 2.594 0 1 IFAF CCN(CC)c1nc(NC[C@@H](O)c2ccc(O)c(CO)c2)nc2cc(OC)c(OC)cc12 29405336 VWPRQMWUKDVXCS-LJQANCHMSA-N 442.516 2.837 0 1 IFAF CC(=O)N1CCN(C(=O)c2cnc(N3CCC(C)CC3)nc2-c2ccccc2F)CC1 82152356 CEIPQBUEAARKQC-UHFFFAOYSA-N 425.508 2.823 0 1 IFAF Cc1cc2c(cc1Cl)NC(=O)[C@@]2(NC(=O)CN1CCN(C)CC1)c1ccccc1Cl 95554427 JEJMGRCSHMSQSA-JOCHJYFZSA-N 447.366 2.861 0 1 IFAF COc1cc2c(cc1OC)[S@](=O)(C(C)C)=NC(N1CCN(C(=O)c3ccco3)CC1)=N2 102132868 IVTKKEVZTHSCBR-WJOKGBTCSA-N 446.529 2.991 0 1 IFAF Cc1c(Cc2ccc(F)c(NS(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)ccc12 103251020 TUPTVEGTTLLDFT-UHFFFAOYSA-N 449.460 2.507 0 1 IFAF C[C@@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@](C)(Cc1ccccc1)C(=O)O 209300127 NGIKEOBOTQMANM-NBCNXNJRSA-N 432.457 2.623 0 1 IFAF CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(NC(=O)OCCOC)nc21 473133998 AMBVAEZRBLSCSU-UHFFFAOYSA-N 440.504 2.905 0 1 IFAF CCn1cc([C@@]2(CN3CCOCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587582574 PYYRYZJENXPSIG-XUZZJYLKSA-N 435.480 2.798 0 1 IFAF COC1CCC2(CC1)Cc1ccc(CCC3CC3)cc1[C@@]21N[C@H](N)N(CCN(C)C)C1=O 1772610168 XFJCSIZOHWUBHG-BFHWGTDASA-N 440.632 2.592 0 1 IFAF CCCOc1ccc(S(=O)(=O)NCCC(=O)O)cc1-c1nc(O)c(CC)c(CC)n1 1857542490 MWVOWMWGKQZVSU-UHFFFAOYSA-N 437.518 2.516 0 1 IFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2ccccc2c1)C(C)(C)C 13581842 VKAWYUDNOUEXGC-ORYQWCPZSA-N 438.572 2.908 0 1 IFAF Cc1nn(CCC(=O)NCc2ccc3c(c2)OCO3)c(=O)c2nn(-c3ccccc3)c(C)c12 20563515 MYSMTHJMKJWFOI-UHFFFAOYSA-N 445.479 2.634 0 1 IFAF COc1ccc(S(=O)(=O)n2cc(CN3CCN(C)CC3)c3cc(OC)ccc32)cc1 34207303 MLPQPSFNIQXTNE-UHFFFAOYSA-N 429.542 2.643 0 1 IFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)C 95860793 MWCQOQYATDENRI-HBUWYVDXSA-N 445.482 2.749 0 1 IFAF CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1 95903025 HTNOASUNFPMBNX-UPSSIMKTSA-N 443.475 2.942 0 1 IFAF O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1 95903687 IVUYJGYOJUFOBT-FGTMMUONSA-N 429.344 2.938 0 1 IFAF O=C(CCCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCN(c2cccc(Cl)c2)CC1 101183284 FQOJIHDEKCCMLE-SNHGZMDHSA-N 427.932 2.576 0 1 IFAF CCN(C(=O)[C@H](C)OC(=O)[C@H]1C(C(=O)OC)=C(C)N=C(C)/C1=C(/O)OC)c1ccccc1 101890537 YKCVWGFJJZABAN-JYOUQXIBSA-N 444.484 2.925 0 1 IFAF Cn1cnc(CNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)c1 114868971 UJXLXQFGNRFHSK-UHFFFAOYSA-N 444.539 2.856 0 1 IFAF O=C(C[C@@H]1CCCO1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 116880589 SAWRNBNIFPXPCC-HBMCJLEFSA-N 442.604 2.773 0 1 IFAF Cc1nc2ccc(C3CC3)nc2n2c(-c3cc([C@@]4(O)CCOC[C@H]4O)ccc3F)nnc12 145750302 HPHYBIXWJYOWIW-XXBNENTESA-N 435.459 2.633 0 1 IFAF CN(C)CCNC(=O)[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168382867 UKMDUPHLMRXEFD-XMTFNYHQSA-N 432.362 2.894 0 1 IFAF Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2cnc4ccccc4n2)C3)c(-n2nccn2)n1 226045792 AZLKKCWQRGWITG-FIKGOQFSSA-N 441.495 2.986 0 1 IFAF CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CS(N)(=O)=O)CC2)cc1 261141084 NCYDZQMHNHOSRC-HDJSIYSDSA-N 429.546 2.913 0 1 IFAF C[C@H]1CN(c2nc3ccccc3nc2SCc2nc3c(O)nc(O)nc3[nH]2)C[C@@H](C)O1 586970050 TVMGCQPRTVAFNW-PHIMTYICSA-N 439.501 2.613 0 1 IFAF COc1ccc(S(=O)(=O)NCCc2cccc3ccccc23)cc1N1CCNCC1 653737369 FQCTTWBJMMGTOC-UHFFFAOYSA-N 425.554 2.779 0 1 IFAF Cc1ccc2c(N)c(C(=O)NCCc3cnc(N4CCNCC4)c(Cl)c3)sc2n1 1857617506 QKUSOGYEBJCMEJ-UHFFFAOYSA-N 430.965 2.617 0 1 IFAF O=C(NCc1cccnc1)c1cc([C@@H]2CCCCN2S(=O)(=O)c2ccccc2)on1 61906808 CTDJZQYBINMQBE-IBGZPJMESA-N 426.498 2.916 0 3 IFAF O=C(NCc1cc(Cl)cc(Cl)c1)c1ccc2[nH]c([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1 61927188 KOURYHNVDXNUJE-RCCFBDPRSA-N 436.295 2.983 0 3 IFAF CCO[C@H]1c2c(nc3cccc(O)c3c2CC)-c2cc3c(c(=O)n21)COC(=O)[C@]3(O)CC 27192885 DORNTYJGROZVFR-UPVQGACJSA-N 436.464 2.883 0 1 IFAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ncccc3C(F)(F)F)CC1)C(=O)C2 40391080 IYRCOCATIXMREE-AUUYWEPGSA-N 445.507 2.948 0 1 IFAF Cc1c(Cl)cccc1S(=O)(=O)Nc1cccc(CC(=O)N2CCSCC2)n1 40431140 SSCXJKIURZDFOK-UHFFFAOYSA-N 425.963 2.962 0 1 IFAF C[C@H]1CC[C@H](C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncnc3)CC2)cc1 45339227 VZTOQTNAMXNNBP-YESZJQIVSA-N 435.528 2.629 0 1 IFAF COc1ccc(Nc2ncc(N3CCC[C@H]3CO)cc2-c2nc(C)nc3[nH]cnc23)cn1 113149935 VIXBXYSJFIKNMD-HNNXBMFYSA-N 432.488 2.832 0 1 IFAF CN1CCC[C@@H]1CCOc1ccc(S(C)(=O)=O)cc1-c1cn(C)c(=O)c2[nH]ccc12 146406763 VVWUWZIRAUGLMS-OAHLLOKOSA-N 429.542 2.800 0 1 IFAF CCC(=O)Nc1ccccc1Oc1nc(N=c2cc(C)[nH][nH]2)cc(N2CCN(C)CC2)n1 473109121 PUMIHMXZIPWOKU-UHFFFAOYSA-N 436.520 2.566 0 1 IFAF CN(C)S(=O)(=O)c1ccc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c2c1 587150829 UMZWCZLBNINHCE-ZDUSSCGKSA-N 434.468 2.608 0 1 IFAF COC(=O)c1n[nH]c(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587578838 RXLDNHVXCQSKEB-APWZRJJASA-N 432.392 2.791 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CNS(C)(=O)=O)(c2ccccc2)N1 587841021 OUCCRRWWZNHCSM-KZULUSFZSA-N 427.339 2.915 0 1 IFAF COc1ccc(C(=O)N[C@@H](C)c2cnn(C)n2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 1857634958 DERVNKULTWJINM-LBPRGKRZSA-N 449.920 2.769 0 1 IFAF CC(C)c1cc(-c2nnn(CC(=O)O)c2-c2ccc(S(C)(=O)=O)cc2)c(O)cc1O 1911580052 AJMKQEFVUBBYPA-UHFFFAOYSA-N 431.470 2.635 0 1 IFAF CC=C1CN2[C@H](C(=O)O)Cc3c([nH]c4ccccc34)[C@@H]2C[C@H]1[C@@H](COC(C)=O)C(=O)OC 2356480262 VEQWPBRKMLTDQE-LMQGHGSNSA-N 440.496 2.839 0 1 IFAF O=C(C[C@@H]1C[C@@H]2O[C@H](CNCc3ccccc3Cl)[C@@H](O)[C@@H]2O1)NCc1ccc(F)cc1 2356754689 RHKFLXSBHKASJB-KZMGXOGOSA-N 448.922 2.561 0 1 IFAF CCNC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@@H]2[C@@H]1C 2356811425 BOMGMNYFXWUEPW-QNEQONICSA-N 430.593 2.845 0 1 IFAF O=C(Nc1ccc(Cl)cc1)OCCn1nnnc1[C@H](c1ccccc1)N1CCOCC1 20037775 FHUVGNKIGBLKCO-IBGZPJMESA-N 442.907 2.997 0 3 IFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)N[C@@]2(C)C(=O)OC 36386429 XHRZBCHEINOXTM-DBYOASNMSA-N 440.471 2.698 0 3 IFAF O=C(Cn1ccc(NC(=O)OCc2ccccc2)nc1=O)NCc1ccc2[nH]ccc2c1 36389494 NKIOILUBBKRIMM-UHFFFAOYSA-N 431.452 2.790 0 3 IFAF CN(C)c1ccc(C2=NO[C@@H](c3ccsc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4077150 JXCODFNCYPGVJI-GGPKGHCWSA-N 426.542 2.691 0 1 IFAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)NCCN1CCOCC1 4152429 OKQPRWQGBMMDGO-CTNGQTDRSA-N 429.542 2.687 0 1 IFAF O=C(O)Cc1nn(Cc2nc(-c3ccccc3Br)no2)c(=O)c2ccccc12 13449019 RGMSNGYTIIEEOW-UHFFFAOYSA-N 441.241 2.884 0 1 IFAF CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cccnc1)n2CCC(N)=O)C1CCCCC1 28822752 CFPKBGQZSYJRNG-UHFFFAOYSA-N 448.527 2.964 0 1 IFAF CC[C@H]1CCCNC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]2O)CC[C@@H](C)CCC1 28965831 WZHRZOAOWSWFFT-BVUDKCMTSA-N 442.641 2.585 0 1 IFAF Cn1c(NCCCN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)cc(=O)n(C)c1=O 43069865 MMXKXXGRZUAQGP-UHFFFAOYSA-N 441.359 2.736 0 1 IFAF CCOc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1 45260171 DOXOKPQJRJQUKI-HXUWFJFHSA-N 433.530 2.580 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N[C@H](C)C(=O)OCCCCN(C)C)cs2)c1 82083847 XAFAHDUDXBGWKN-CQSZACIVSA-N 435.546 2.831 0 1 IFAF O=C(OCCc1ccccn1)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085471 DSGVKLYQAZEPEL-GOSISDBHSA-N 435.436 2.856 0 1 IFAF COCCn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)[C@@H](c1ccccc1)CN2 82210411 SEWBTMIXAUJMOX-GOSISDBHSA-N 426.517 2.580 0 1 IFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)C 95715278 VBUQNWSPMHSMRJ-MRUHUIDDSA-N 436.549 2.823 0 1 IFAF CCN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccccc1 95879411 LNUHRNPBOIOPJX-VLYJIQRVSA-N 443.547 2.815 0 1 IFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCC(F)(F)F)O1)NCC1CCCCC1 95887898 LOZCXWBJFMLABO-CADBVGFASA-N 436.515 2.635 0 1 IFAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cc(O)cc(O)c3)C(C)(C)C2=O)cn1 116676274 BGSMGFCADYXOKT-UHFFFAOYSA-N 425.445 2.695 0 1 IFAF Ic1ccc(CN[C@H]2[C@H]3[C@@H]4[C@@H]5[C@@H]6C[C@@H]([C@H]53)[C@@H]2[C@@H]6C42OCCO2)cc1 261165779 RWAPBWHKJIEQJV-SGHGLHDTSA-N 435.305 2.880 0 1 IFAF COc1cc(Nc2nc3n(n2)CCC(=O)N3Cc2ccccc2)ccc1-n1cnc(C)n1 299835892 ZLCRHLIHTFFBDJ-UHFFFAOYSA-N 430.472 2.856 0 1 IFAF Cc1cccc2nc([C@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c12 586935231 GZIITYXKUUUTPM-INIZCTEOSA-N 441.962 2.979 0 1 IFAF CCCc1c(O)ccc2c1O[C@@H](c1cc(C(F)(F)F)nn1S(=O)(=O)N(C)C)CC2=O 587464340 OJHDXIZZGZACPX-OAHLLOKOSA-N 447.435 2.921 0 1 IFAF CCOC(=O)C1(C(=O)OCC)CC2(C1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587594775 IYVXUBBNLZGCFS-KRWDZBQOSA-N 426.421 2.999 0 1 IFAF COc1cnc2ccc(=O)n(CCN3CCN(C(=S)Nc4ccc(C)cc4)CC3)c2c1 653808016 CCNFMIUACRHGJN-UHFFFAOYSA-N 437.569 2.728 0 1 IFAF COc1cccc(C(=O)CSc2nnc(CNS(C)(=O)=O)n2-c2ccc(C)cc2)c1 1341360 OCGQOBMOSUYLLI-UHFFFAOYSA-N 446.554 2.609 0 3 IFAF COc1ccccc1N1CCN(C(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)CC1 6577909 QDCFLPBGKWAMKE-UHFFFAOYSA-N 442.541 2.727 0 3 IFAF aggregator CCOC(=O)c1cc(OC)c2cccc(CN3CC[C@](C)(C(=O)NCCOC)C3)c2c1 61898800 PTZVUQJUTBLVKB-DEOSSOPVSA-N 428.529 3.000 0 3 IFAF COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@H](NC(=O)CC(C)=O)CC2 13432807 GDIQBIGGQLDOAP-QGZVFWFLSA-N 441.480 2.831 0 1 IFAF biogenic CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(NC(C)=O)c1c2C 49803104 NZSWXZSBJQSLEK-DEOSSOPVSA-N 433.464 2.737 0 1 IFAF COc1ccc(Oc2nc(NCc3cc(OC)ccc3OC)nc(N(C)CCO)n2)cc1 82066468 ZVIPFCGWSSSMSB-UHFFFAOYSA-N 441.488 2.730 0 1 IFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@@H](CO)O1)NCC1CC1 95900891 ZRCRXWGBTMXJDJ-GUBFDYSESA-N 443.544 2.661 0 1 IFAF CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl 136326577 VJLIVOQJQIHFHR-BDAKNGLRSA-N 433.317 2.808 0 1 IFAF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)OC[C@]23C[C@@H]4C[C@@H](O[C@@]4(C)C2)[C@H]13 169293615 GUDBDPPLQKZBPQ-HZQPLMHVSA-N 445.468 2.652 0 1 IFAF CCC/C(=C\c1cc(OC)c(OC)c(OC)c1)C(=O)N1CCC=C(N2CCOCC2)C1=O 169331806 LAGGRQFSFSKDFO-NBVRZTHBSA-N 444.528 2.871 0 1 IFAF C[C@@H]1C[C@H](O)C2=C(COC(=O)/C=C/c3ccccc3)C(=O)O/C2=C/[C@@]2(C)CC[C@]1(O)O2 222895450 MYPANVKGZBRKDJ-SYMGDWHVSA-N 426.465 2.639 0 1 IFAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@]3(N)CCc4cc(OC)ccc4C3)[nH]c2c1 587247816 ZEYGNTVZJJYPNL-JOCHJYFZSA-N 428.558 2.945 0 1 IFAF COC(=O)C(C(=O)OC)c1cc(OC)n([C@@H](COc2cc(F)cc(F)c2)N=O)c1OC 587944382 FZNPELSIUJGVRY-AWEZNQCLSA-N 442.371 2.557 0 1 IFAF Cc1ccc(C(=O)N2CCC[C@@]3(C/C=C/Cc4ccccc4OCC(=O)NC3)C2)c(=O)n1C 618016991 QGIOCZPMPXTIAW-PYXUCFPHSA-N 449.551 2.614 0 1 IFAF N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)c4ccncc4)c3C2)CO[C@@H]1c1cc(F)ccc1F 653760567 BCAOJNODGOSWNT-HEFCMCLBSA-N 440.454 2.508 0 1 IFAF COc1ccc(NC(=O)C(=O)c2cn(C(C)(C)COCC(=O)O)c3ccccc23)cn1 653806285 OSQGCCAHLDJEDO-UHFFFAOYSA-N 425.441 2.703 0 1 IFAF O=C(Nc1ccccc1)N1C[C@H]2COCCN2C2(C1)CN(C(=O)Nc1ccc(F)cc1)C2 2356288892 MJGGWDLVQMWSFQ-FQEVSTJZSA-N 439.491 2.661 0 1 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)C1(c2ccccc2)CC1 61907807 FEARVPSSSDZWCS-FQEVSTJZSA-N 432.929 2.868 0 3 IFAF Cc1ccc(CN2CCC[C@]3(N[C@H](c4ccc(C)cc4)[C@@H]4C(=O)N(C)C(=O)[C@@H]43)C2=O)cc1 61921246 NVPOPRDAIBBGKA-PIXQIBFHSA-N 431.536 2.740 0 3 IFAF COc1cccc(CC(=O)N2CCN(C(=O)C(=O)c3cccc(C(F)(F)F)c3)CC2)c1 199719538 ALNUVCOMKOWHGS-UHFFFAOYSA-N 434.414 2.810 0 3 IFAF CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCCCCCN 13492672 NQTCCJYYZCIZLH-QFIPXVFZSA-N 434.625 2.615 0 1 IFAF O=C(c1cccs1)N1CCOc2ccc(CN3CCN(c4ncccn4)CC3)cc2C1 20782710 PKKGRORRMOBBNZ-UHFFFAOYSA-N 435.553 2.895 0 1 IFAF O=C(O)CC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NN1CCC2(CCCC2)CC1 27215828 WQMHUYOULHZNOK-SFHVURJKSA-N 426.517 2.819 0 1 IFAF CC(C)=CCc1c(OC(=O)c2c(C)cc(O)cc2O)cc2c(c1O)CN(CCO)C2=O 43174477 HVNLWMCBYLOMFO-UHFFFAOYSA-N 427.453 2.788 0 1 IFAF biogenic COc1cc(CC[C@H]2C[C@H](O)[C@H](CCO)[C@@H](c3cc(OC)c(O)c(OC)c3)O2)ccc1O 85596666 WPROOIYPNXKDCW-QPBWXXGLSA-N 448.512 2.946 0 1 IFAF biogenic,in-vitro O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 95869635 XMSICXCHANIYBI-YQVWRLOYSA-N 448.292 2.791 0 1 IFAF CCCN1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCC1 95879906 ZYBQVDVVOGRONC-PJIZGREPSA-N 439.531 2.697 0 1 IFAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2CCC(F)(F)F 95881540 KIAQQOUXENLKMW-LMCOJAPRSA-N 449.473 2.567 0 1 IFAF O=C(C[C@@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(Cl)cc1 95906668 XHVPXRPDTSKFBG-SLFFLAALSA-N 435.952 2.663 0 1 IFAF CC(C)(Oc1ccc(Br)cn1)C(=O)NC1[C@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2 100075842 OVWCXNJONVXOBU-JAYITDOJSA-N 436.350 2.798 0 1 IFAF CCOC(=O)N1CCN(C(=O)CSc2nc3c4ccccc4nc-3c(O)n2CC)CC1 101802289 NRPACOMAPXLFFP-UHFFFAOYSA-N 443.529 2.654 0 1 IFAF O=C(CSc1nc2nncc-2c(O)n1-c1ccccc1)Nc1ccc2c(c1)OCCO2 103976229 FSUMIFVNHBNPQU-UHFFFAOYSA-N 435.465 2.975 0 1 IFAF COC[C@@H](C)NC(=O)c1ccncc1NC(=O)c1nc(C2CC2)ccc1Nc1cncnc1 169701710 ZOLZKQNHNFRETJ-CQSZACIVSA-N 447.499 2.905 0 1 IFAF OC[C@H]1O[C@@H](c2cc(Cc3ccc(C4CC4)cc3)c(Cl)c3c2CCC3)[C@H](O)[C@@H](O)[C@@H]1O 206119358 YBWRLTHKLINPEL-HFBCXCLPSA-N 444.955 2.812 0 1 IFAF CCN(CCOC)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 261114278 IMFQFNRCAXWPIJ-LAUBAEHRSA-N 427.549 2.804 0 1 IFAF C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1 263620906 PSWJMRDJPWAQDI-UHFFFAOYSA-N 434.504 2.920 0 1 IFAF in-vitro CC(=O)C(C(C)=O)c1ccccc1-c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586880743 BKIKSJMLIHIUAC-UHFFFAOYSA-N 441.509 2.512 0 1 IFAF Nc1ncc(-c2cc(N3CC(N4CCOCC4)C3)nc(C3CCC3)n2)cc1OC(F)F 653682395 MTTIUMACJQKCDG-UHFFFAOYSA-N 432.475 2.511 0 1 IFAF OC[C@@H]1CN(Cc2ccc(F)cc2)C[C@H](n2cnc3c(NCc4ccco4)ncnc32)O1 61902840 WZJXIXDSHRBQEE-RBUKOAKNSA-N 438.463 2.562 0 3 IFAF CCOC(=O)c1ccc(NC(=O)Cn2c(=O)cc(C(F)(F)F)c3c(C)nn(C)c32)cc1 8604790 GUWASRAVPIUYBA-UHFFFAOYSA-N 436.390 2.878 0 1 IFAF CCOC(=O)c1c2n(c3cc(N4CCN(CC(C)=O)CC4)c(F)cc3c1=O)[C@@H](C)S2 13883925 JGRALVUIQHMDJU-CYBMUJFWSA-N 433.505 2.653 0 1 IFAF CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O 28222514 MOEYMSJZJSGNST-DNQXCXABSA-N 445.523 2.518 0 1 IFAF Cc1noc2c(-c3ccccc3)nn(CCCN3CCN(c4ccccn4)CC3)c(=O)c12 28604383 MBKKOIUVQHETSK-UHFFFAOYSA-N 430.512 2.967 0 1 IFAF Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)[C@H](C)O)c1=O 45287992 VZQUYZBJYXLPLQ-AWEZNQCLSA-N 448.445 2.833 0 1 IFAF CCOCCC(=O)Nc1c2n(c(=O)n(Cc3ccc(Cl)c(Cl)c3)c1=O)[C@@H](C)CN2 82212599 QRDFIEMJSRMKEE-NSHDSACASA-N 441.315 2.717 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95715235 MESVOQYCHQLEES-MRUHUIDDSA-N 436.574 2.501 0 1 IFAF COc1cc(Cn2cc(C(=O)NCc3c(C)cc(N)nc3C)cn2)ccc1Cn1cccn1 114079252 GISSAZULDJGQMV-UHFFFAOYSA-N 445.527 2.709 0 1 IFAF Cn1c(N2CCN[C@H](c3ccc(Br)cc3)C2)nc(-c2ccncc2)cc1=O 116773096 UQEKIYCEBHEMQY-SFHVURJKSA-N 426.318 2.756 0 1 IFAF CC(=O)O[C@H]1CC(C)(C)[C@]2(O)C[C@@H]3OC(=O)[C@@H]4c5ccoc5C[C@@H]([C@@H]34)[C@@]2(C)[C@H]1OC(C)=O 137425036 GRGWZIRKSBCUHN-RRGSWWRUSA-N 446.496 2.512 0 1 IFAF CS(=O)(=O)c1cccc(S(=O)(=O)c2ccc(NC(=O)/C=C/c3cccnc3)cc2)c1 142211024 ANLFVNADCCHTIX-KPKJPENVSA-N 442.518 2.970 0 1 IFAF Cn1cnc(S(=O)(=O)N2C[C@@H]3[C@@H](CC[C@H]3NC(=O)c3ccc(Cl)cc3Cl)C2)c1 150116949 JQITVZJQQZTOCV-SGIREYDYSA-N 443.356 2.556 0 1 IFAF N#Cc1ccc2c(c1)CN(C(=O)Nc1ccc(C(=O)N[C@@H](CO)c3ccccn3)cc1)C2 167005783 HPVURLURWJUORF-QFIPXVFZSA-N 427.464 2.964 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2ccc(C(=O)N(C)C)cc2[nH]1 586945508 IAPYNVTXDSNAPM-INIZCTEOSA-N 442.541 2.697 0 1 IFAF Cc1cc2[nH]c(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)nc2c(C)n1 586960599 NLHGATWBNSJBSJ-UHFFFAOYSA-N 439.497 2.516 0 1 IFAF O=C(O)Cn1cc(I)c(-c2nc3c(Br)cccc3[nH]2)n1 587184307 AQXZDQMIGYTLRX-UHFFFAOYSA-N 447.030 2.878 0 1 IFAF CCn1c(/C=C2\SC(=O)N(CC(=O)N3C[C@H](C)O[C@H](C)C3)C2=O)nc2ccccc21 1772606974 PVMMYAYGQKVBGC-KFWDLZQKSA-N 428.514 2.728 0 1 IFAF O=C1N[C@@H](C2CCC2)n2c1c1c(c(O)c2=O)C(=O)N(Cc2ccc(F)c(Cl)c2)CC1 1772624159 UTDNBBSLMYHPAO-GOSISDBHSA-N 431.851 2.587 0 1 IFAF Cc1ccc(S(=O)(=O)c2ccc(Cl)cc2)cc1S(=O)(=O)N[C@@H](C(=O)O)C(C)C 6013513 PLHSUHIGPKJBNU-QGZVFWFLSA-N 445.946 2.869 0 3 IFAF Cc1cc(=O)n2nc(N3CCC(C(=O)NCCc4ccc(Cl)cc4)CC3)sc2n1 8933756 VCVKQOWEYNTNJF-UHFFFAOYSA-N 431.949 2.688 0 3 IFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 61947859 GCEGHEORNIPRDN-DRSNIGMVSA-N 440.544 2.699 0 3 IFAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@H]2c2ccsc2)C1 4045445 LUXKLXZSTIOJRU-QFUCXCTJSA-N 426.542 2.643 0 1 IFAF 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COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1Cc1ccccc1 95879806 ZAAGTOCQETVZGI-JVODISISSA-N 448.494 2.991 0 1 IFAF O=C(O)[C@H]1[C@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCc1ccccc1 95881103 SDIRELXYUGBVSO-IQFVJIFQSA-N 448.494 2.945 0 1 IFAF CN1CCN(CCCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@@H]2c2ccoc2)CC1 104250998 PUNNELMXZWRTLN-TZIWHRDSSA-N 430.936 2.779 0 1 IFAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1ccccc1 169362888 GTKIJKRXGXRCQI-IPJJNNNSSA-N 442.537 2.755 0 1 IFAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587531613 LZITZZJDHAAQDM-RXVVDRJESA-N 447.534 2.663 0 1 IFAF NC(=O)C1CCN(c2nc(-c3cccnc3)nc3c2CN(Cc2ccccc2)CC3)CC1 653797900 RGIVBMQEYDPYTI-UHFFFAOYSA-N 428.540 2.799 0 1 IFAF CC[C@@H]1CN(C(=O)c2ccccc2-n2nccn2)[C@H](Cc2cccc(-n3nccn3)c2)CO1 1772628227 RRSNAFVMJVWFGD-NHCUHLMSSA-N 443.511 2.710 0 1 IFAF O=C(N[C@@H]1CCN2C(=O)N(c3cccc4ccccc34)C(=O)[C@H]2C1)[C@H](O)c1ccccc1 2356316385 FLDYHYCDHMWJOK-STZQEDGTSA-N 429.476 2.989 0 1 IFAF COC[C@@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)Nc1ccc(N(C)C)cc1 2356743451 DLVSOWXNCQACSU-ZZTDLJEGSA-N 445.677 2.860 0 1 IFAF COc1cc2c(c(CO)c1OC)C=C1c3c(cc(O)c(OC)c3OC)CCN1[C@H]2OC 2356856551 SAZQHZBOANKMPY-QHCPKHFHSA-N 429.469 2.934 0 1 IFAF Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCC[C@@H]2C)C1 49694026 PPZYXLPJPZNQIS-MBQAQYTJSA-N 438.594 2.611 0 3 IFAF O=C(c1ccco1)N1CCC[C@H](c2nc3n(Cc4cccc(Cl)c4)[nH]nc-3c(=O)n2)C1 104179603 UDWZSILNZWVEOB-AWEZNQCLSA-N 438.875 2.781 0 3 IFAF CNC(=O)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 2487769 NSBYYIMMMDJVBD-MJGOQNOKSA-N 433.549 2.876 0 1 IFAF COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CC4)CC(=O)N23)cc1 15956262 FMGUJKLXQXGZDI-OFNKIYASSA-N 429.476 2.802 0 1 IFAF biogenic CN(C)CCOC(=O)[C@H](COCc1ccccc1)NC(=O)c1coc(-c2cccs2)n1 82086159 IGQLGZJWDFYUNK-SFHVURJKSA-N 443.525 2.823 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)C2CCC2)C[C@@H]1C 95666825 CAPXFCIRSRTCCK-WCJKSRRJSA-N 445.560 2.778 0 1 IFAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2CC1CCCC1 95869322 AFRMJQQAFBOIIF-LGKPFJOYSA-N 425.573 2.658 0 1 IFAF C[C@@H]1C[C@@]23CC[C@@H]4C(C)(C)[C@H](O[C@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]4(C)[C@H]2CC(=O)[C@@H]1C3 95914044 ITBIOEXYDKFWDZ-VXQNBHBESA-N 436.589 2.668 0 1 IFAF biogenic,in-vitro C[C@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)nc3n21 148479004 GJDUQWWYWMTDRL-HNNXBMFYSA-N 445.527 2.894 0 1 IFAF COc1ccccc1N1CCN([C@H](C)CN2C(=O)[C@H]3Nc4ccccc4[C@@H]3N(C)C2=O)CC1 169293185 UCBWPLMMPGNDKQ-VSDWSMLSSA-N 449.555 2.635 0 1 IFAF Cc1cc2c(N)nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc2s1 169347345 ZKAWQNXBSWWWNG-CQSZACIVSA-N 448.556 2.904 0 1 IFAF COC(=O)c1cccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c12 586942239 IZFAGUSHJMKWKN-UHFFFAOYSA-N 430.305 2.652 0 1 IFAF CCOc1ccccc1[C@@](N)(c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)C(F)(F)F 587092877 OKQKFNAYARBFLZ-GOSISDBHSA-N 442.463 2.977 0 1 IFAF CN(C)CCOc1ccc2nc([C@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2c1 587203774 UERWZMQBMRLOSN-IBGZPJMESA-N 426.473 2.946 0 1 IFAF CCOC(=O)C(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587392461 AHWPULHSEKTYBO-CMJOXMDJSA-N 446.500 2.670 0 1 IFAF CCCc1c(O)ccc2c1O[C@@H](c1ccc(S(=O)(=O)NCCC(=O)O)cc1)CC2=O 587484845 HQPBMQNRZCXXMS-LJQANCHMSA-N 433.482 2.804 0 1 IFAF O=C1Oc2ccccc2C(=O)[C@@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccc(O)cc1 587563441 UBCBJTKZSMQFDE-HKUYNNGSSA-N 443.415 2.886 0 1 IFAF COC(=O)c1n[nH]c(-n2cccc2[C@H]2N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587755278 OJASGCWGEIQHDV-VFZGTOFNSA-N 434.269 2.907 0 1 IFAF C=CS(=O)(=O)Nc1cccc(-c2ccc(N3CCC[C@H](NS(=O)(=O)C=C)C3)o2)c1 621485821 NOAYOELMZNFVMJ-KRWDZBQOSA-N 437.543 2.864 0 1 IFAF O=C(c1ccccc1)c1no[n+]([O-])c1[C@@]1(c2ccccc2)NCCc2nc3ccccn3c21 962981954 IKSGSAZENYUINA-VWLOTQADSA-N 437.459 2.624 0 1 IFAF CCn1cc(-c2c[nH]c3ncc(F)cc23)[nH]c(=N[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1=O 1857568948 ACJZFEQYLUQPEO-DFYNNNJYSA-N 425.464 2.669 0 1 IFAF CC/C=C/C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)c4ccccc4)c3)=NO2)C[C@@H]1C(N)=O 8774793 VWPKVRXVQKEOGN-HDNJOSNOSA-N 446.507 2.855 0 3 IFAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)Cc1cc(F)ccc1F 61904428 JZQGGUOYSXBSMC-LJQANCHMSA-N 442.871 2.657 0 3 IFAF Cc1ccccc1CN1C(=O)CN(S(C)(=O)=O)C[C@@]1(C)C(=O)Nc1c(C)cccc1C 199234035 KEPTVMXSJHSZSU-QHCPKHFHSA-N 443.569 2.613 0 3 IFAF Cc1c(C(=O)NC2CCCC2)oc2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc12 2459768 GWOICIGTINKRLB-UHFFFAOYSA-N 448.541 2.941 0 1 IFAF COc1ccc(CN2CCN(Cc3ccc(OC)c(OC)c3)C(=O)NC2=O)cc1OC 13652003 FFYYZKQNLKQNAS-UHFFFAOYSA-N 429.473 2.868 0 1 IFAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(c4ccc(F)cc4)CC3)c(F)c2)C(=O)O1 27980511 NBAYHQZWSVELQH-IBGZPJMESA-N 430.455 2.753 0 1 IFAF O=C(c1cc(Cc2nnc(O)c3c2NCCC3)ccc1F)N1CCN(c2cccnc2)CC1 84688572 GCRQDGOVBJEVCT-UHFFFAOYSA-N 448.502 2.628 0 1 IFAF COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 95715749 YQTCIELABCKZDG-DRSNIGMVSA-N 448.585 2.692 0 1 IFAF O=C(C1CCCC1)N1[C@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccccc3)C[C@@H]21 95893472 WYYALHOWWHCOLB-BHDDXSALSA-N 426.538 2.741 0 1 IFAF CS(=O)(=O)c1ccc(COC[C@@H]2C[C@@H]2C2CCN(c3ncc(Cl)cn3)CC2)nc1 144461089 SJSYSGNFNMNHDK-HNAYVOBHSA-N 436.965 2.998 0 1 IFAF C[C@@H]1CN(Cc2ccc(F)cc2F)C[C@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 205450828 WBWZMHGREJELAI-CXAGYDPISA-N 429.471 2.825 0 1 IFAF CN(C)C(=O)c1cccc(-c2nc3nc(N4CCC[C@@H](C(=O)N5CCCC5)C4)ccc3[nH]2)n1 221408436 RQMBMLUAUULRTJ-MRXNPFEDSA-N 447.543 2.561 0 1 IFAF C[C@@]12C(=O)C[C@@H]3[C@](C)(C1=CC[C@H]2c1ccoc1)[C@H](O)[C@@H]1OC[C@]2(C)[C@H](O)C[C@H](O)[C@@]3(C)[C@@H]12 255239027 MWPUYUVXTZFYJY-WSIAEDMWSA-N 442.552 2.823 0 1 IFAF CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@]12NCCc1nc3ccccn3c12 962983563 BQMKOGXIFRQUHZ-KOSHJBKYSA-N 434.496 2.507 0 1 IFAF CCS(=O)(=O)c1cn(-c2cc(C)[nH]n2)c2[nH]c(=N[C@@H](C)c3ccc(F)cn3)ccc12 1857544676 UDOCNBYJBDSRQS-ZDUSSCGKSA-N 428.493 2.980 0 1 IFAF CC(=CCOc1ccc(CCNC(=O)c2ccccc2)cc1)[C@H](O)C[C@@H](O)C(C)(C)O 2356727356 GDCAKUNBXRNADM-DHIUTWEWSA-N 427.541 2.867 0 1 IFAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1OCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 12356440 HHOJHFKKQUQMQF-JSJNYSNDSA-N 449.473 2.956 0 1 IFAF C=C1c2ccoc2C[C@@H]2[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]1(O)C(C)(C)C=CC(=O)[C@@]21C 14821715 NGBVPZHTINWZFH-WRFYVUPYSA-N 428.481 2.861 0 1 IFAF biogenic CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCC[C@H](C)C4)C3)cc2C[C@@H]1C 15943448 FJGWATLDWQXNBH-JENIJYKNSA-N 447.601 2.643 0 1 IFAF CCN1CCN(C(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@H]2c2cccs2)CC1 20114185 VYEOXMJZIYFXMC-SFTDATJTSA-N 443.569 2.840 0 1 IFAF COc1cc2c(cc1OC)CN(Cc1ccc(OC)c3oc(C(=O)NCCO)cc13)CC2 28878051 PPZVXGFCJBVSNP-UHFFFAOYSA-N 440.496 2.739 0 1 IFAF CCOCCN(CCOCC)C(=O)c1cnc(NCCOC)nc1-c1ccccc1F 82152055 GHGCFUPGFGGDIQ-UHFFFAOYSA-N 434.512 2.856 0 1 IFAF [O-][n+]1nc2c(I)cnn2c2cc(NCCc3ccccc3)ccc21 95574583 GINPGMYLRMWNIG-UHFFFAOYSA-N 431.237 2.775 0 1 IFAF COc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 95715751 YQTCIELABCKZDG-HYFFOGBASA-N 448.585 2.692 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95818779 UULCDSMPFJBLQO-HOIFWPIMSA-N 446.592 2.509 0 1 IFAF C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CCC(F)(F)F)c1ccccc1 95884621 LOVSINJIWNBKBE-SJRSHZEHSA-N 449.473 2.642 0 1 IFAF C[C@@]1(c2ccc(S(N)(=O)=O)cc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O 138767416 IHGLCRWOZBKKCZ-SFHVURJKSA-N 444.292 2.801 0 1 IFAF COc1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccn1 139675638 PURPJFNUIFMMRU-HOTGVXAUSA-N 436.516 2.546 0 1 IFAF COC(=O)[C@H](Cc1[nH]c(Br)nc1Br)NC(=O)OC(C)(C)C 141297239 YVOXVHAAXXXSHD-ZETCQYMHSA-N 427.093 2.544 0 1 IFAF OCc1cc([C@H](O)CN[C@H]2Cc3ccc(NC[C@@H](O)c4ccccc4)cc3C2)ccc1O 169729185 XLLFIZZCSSXWLL-SKBVVQJISA-N 434.536 2.820 0 1 IFAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3ccc(SC(F)(F)F)cc3[nH]2)c1 586935060 DSFPNFXURPMWQV-UHFFFAOYSA-N 430.433 2.605 0 1 IFAF O=S(=O)(NCc1nc2ccc(OC(F)(F)F)cc2[nH]1)c1ccc2c(c1)OCCO2 586941003 BIITXOZVJYPXKU-UHFFFAOYSA-N 429.376 2.711 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc(C(=O)O)c(F)cc2[nH]1 586947226 ZIZJZOMBDQAKSA-LBPRGKRZSA-N 433.461 2.833 0 1 IFAF Cn1cc([C@@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)cn1 587345198 YTBWGMSFZVSGRK-ISKFKSNPSA-N 437.471 2.851 0 1 IFAF COc1cc2c3c(c1)O[C@H](c1ccc(N4CCN(CCO)CC4)cc1Cl)[C@@H](C2)C3=O 587418422 HKAFYCDRIUIBSR-FDDCHVKYSA-N 428.916 2.952 0 1 IFAF COC(=O)C(=O)C[C@]1(c2cc(C)on2)N[C@H](C)Cc2cc(Br)c(F)cc21 587789848 ATJONZWSGNJMFN-LZVRBXCZSA-N 425.254 2.795 0 1 IFAF C[C@H](Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1nccn1C 653682166 ZCRLKBVBDWDHIV-JQFCIGGWSA-N 433.516 2.849 0 1 IFAF COc1cc([C@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)ccc1OCCCC(=O)O 963521817 CGRKDJZZAJLWGS-HJPURHCSSA-N 429.469 2.815 0 1 IFAF COCc1nnc(N2C[C@H]3CN(c4ccc(F)cc4Cl)C[C@H]32)n1-c1ccc(OC)nc1 1857619862 UXHGNTYDRGSPRL-FZKQIMNGSA-N 444.898 2.935 0 1 IFAF COc1cc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)cc(C)nn23)cc(OC)c1OC 1911578914 AGBORVNTYJTMRI-QGZVFWFLSA-N 439.516 2.754 0 1 IFAF CC1=C[C@H](CNC(=O)c2ccncc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356357740 VJYCJOMHMGSEEK-YTFSRNRJSA-N 442.604 2.505 0 1 IFAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@H]2[C@@H]1O 2356673771 UCAOEWRYTXQODZ-JLYHILIBSA-N 430.593 2.903 0 1 IFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@@H]2[C@H]1C 2356723697 RIDTUMWMYWONTE-GIRYHHCKSA-N 445.604 2.679 0 1 IFAF CC(=O)Nc1ccc(CN2CCC[C@@H]2c2nc(C3=C[C](N4CCOCC4)NC=C3)no2)cc1 2356846581 LWMRJTFLUZRQDD-OAQYLSRUSA-N 449.535 2.687 0 1 IFAF COc1cc(OC)cc(-n2nnnc2SCC(=O)Nc2nc3c(s2)CCCC3)c1 6905945 IQKHTFZKHLUOQS-UHFFFAOYSA-N 432.531 2.746 0 3 IFAF CCc1cc2c(cc3c(=O)n(CC(=O)NCc4ccc(OC)c(OC)c4)ncn32)s1 20384287 YRMFAUVDAMSGGU-UHFFFAOYSA-N 426.498 2.607 0 1 IFAF COC(=O)Cn1cc(-c2cc(NCCc3c(F)cccc3Cl)nc(OC)n2)ccc1=O 35984704 KHARTMVADHNSCA-UHFFFAOYSA-N 446.866 2.934 0 1 IFAF CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@H]3CC[C@@H]2N(S(=O)(=O)c2cn(C)cn2)C3)cc1 45286181 QSCFUZBKDKOVCC-LZQZEXGQSA-N 432.546 2.635 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3C[C@H]2CN(c2ncc4ccccc4n2)C3)c1 49071696 KCYPZENJVAFAOH-MJGOQNOKSA-N 425.496 2.870 0 1 IFAF COc1cccc(CO[C@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3ccco3)C2)c1 82214436 BUZJAPSMEYHBMP-BQJUDKOJSA-N 442.512 2.508 0 1 IFAF O[C@](CN1CCN(Cc2cccc(Cl)c2)CC1)(Cn1cncn1)c1ccc(F)cc1F 84804838 DYWWDCSPEYVCIX-JOCHJYFZSA-N 447.917 2.915 0 1 IFAF CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3ccn(C)c3n2)C1 168889383 VXVXYMSITKKKCO-INIZCTEOSA-N 428.562 2.892 0 1 IFAF CCOC(=O)[C@@]1(C)N[C@@H](c2ccccc2F)[C@@H]2C(=O)N(c3cccc(C(C)=O)c3)C(=O)[C@@H]21 169299825 FNDRMHMJFIHCSU-FDGPYGQJSA-N 438.455 2.800 0 1 IFAF N#Cc1ncc2nc1OCC=CCOc1cc(OCCCO)c(Cl)cc1NC(=O)N2 253664328 AWESKFLBKWCWAT-UHFFFAOYSA-N 431.836 2.734 0 1 IFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4ccc(C(=O)OC)cc4[nH]3)c2)o1 586923719 SEOFMKBEDDHJLX-UHFFFAOYSA-N 426.454 2.936 0 1 IFAF CCn1cc(C(=O)C[C@]2(C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587761363 ARRYXWUPWYKTRW-WYRIXSBYSA-N 438.297 2.980 0 1 IFAF CC(=O)N(C)[C@H](C)[C@@]1(c2ccc3c(c2)OCO3)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963239159 ZZGFFOKKNCFRHF-GKVKVMPISA-N 447.491 2.673 0 1 IFAF CN1C(=O)[C@@]2(N[C@H]1N)c1cc(OCC(F)(F)F)ccc1OC21CCc2ccccc2CC1 1772599227 KONWYQVVQYXFMT-OFNKIYASSA-N 447.457 2.837 0 1 IFAF COC(=O)[C@]1(C)[C@H](O)CC[C@]2(C)[C@@H]3CCC(=CC(=O)OCCN(C)C)[C@H](C)[C@@H]3C(=O)C[C@@H]12 2356630122 COOVABWZUIWIFI-DXQJJVJOSA-N 449.588 2.609 0 1 IFAF CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@@H]3CCCC[C@H](OC)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356838811 MDJYUFDWRCOGDI-XSTSHFPSSA-N 431.577 2.744 0 1 IFAF O=C(C[C@H]1CCNC[C@@H]1Cc1cc(-c2ccccc2)on1)N1CCN(C2=CC=C[CH]N2)CC1 2356857306 LNQFYBSTLWNUJG-YADHBBJMSA-N 446.575 2.807 0 1 IFAF COC[C@H]1CCCN(Cc2ccc3c(c2)CN(C(=O)c2cccnc2OC)CCO3)C1 11975582 INYSPCOWGJQKBF-IBGZPJMESA-N 425.529 2.983 0 1 IFAF O=C1CCc2cc(S(=O)(=O)N[C@@H](C(=O)NCc3ccccc3)c3ccccc3)ccc2N1 20285298 INVNSZZUJLAMEX-HSZRJFAPSA-N 449.532 2.907 0 1 IFAF CC[C@H](C)CC(=O)O[C@H]1C=C2C(COC(C)=O)=CO[C@@H](OC(=O)C=C(C)C)[C@@H]2[C@@]12CO2 28972676 KLQIXIQHWLZXBE-CWDKFGSUSA-N 434.485 2.972 0 1 IFAF CN1CCN(C(=O)c2nc(-c3nnc(Cc4ccc(F)cc4)o3)c(O)c3ncccc23)CC1 40865969 DHOCHGXXFALDAS-UHFFFAOYSA-N 448.458 2.503 0 1 IFAF COc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1cnco1 43120474 VRZCKJFSNLNMGJ-MRXNPFEDSA-N 433.464 2.906 0 1 IFAF Cc1ccc(N2C(=O)C(Cl)=C(N3CCN(Cc4ccc5c(c4)OCO5)CC3)C2=O)cc1 64715083 JBWZZCPXNIRDAJ-UHFFFAOYSA-N 439.899 2.865 0 1 IFAF O=C(O)c1cccc(CNc2c3n(c(=O)n(Cc4cccc5ccccc45)c2=O)CCN3)c1 82204581 ODNZFTQSVXNBHP-UHFFFAOYSA-N 442.475 2.947 0 1 IFAF O=C(O)[C@@H]1CCC[C@@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O 95872220 VLYHLCQLLVPWJM-PWRODBHTSA-N 432.476 2.910 0 1 IFAF Cn1c(=O)cc(Nc2ccc(Br)cc2Cl)c2c(=O)n(CCCO)cnc21 96167564 HBXWYXXFPMFBFN-UHFFFAOYSA-N 439.697 2.637 0 1 IFAF O=c1oc2ccccc2n1CCCN1CCN(CCCn2c(=O)oc3ccccc32)CC1 144128520 KVFMBRAUHSDHDQ-UHFFFAOYSA-N 436.512 2.600 0 1 IFAF C[C@H]1CN(c2ncc([C@H](O)CO)cc2F)CCN1C(=O)Nc1nc2cc(F)ccc2s1 205644250 GVENNMJXQHKHOV-MEDUHNTESA-N 449.483 2.738 0 1 IFAF CCNC(=O)N1CC2(CCN(CC3CCN(C(=O)OCC)CC3)CC2)c2cccnc21 207525149 PVFVHKCDVIMZNW-UHFFFAOYSA-N 429.565 2.833 0 1 IFAF CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@@]12N[C@@H](C)Cc1ccc(F)c(Br)c12 587828490 SWQJUYXYUBNMLL-NRENGGFJSA-N 426.282 2.977 0 1 IFAF C[C@@H]1CC[C@]2(C1)NC(=O)c1c3c(c(O)c(=O)n12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3 1772576995 HZVZGBCYBDJLBV-XFNZEKPQSA-N 445.878 2.761 0 1 IFAF N=C1NC(=N)N(OCCCOc2ccc(Br)cc2)C2(CCSCC2)N1 1772600895 QLWAWGZCCPSUGU-UHFFFAOYSA-N 428.356 2.737 0 1 IFAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)C[C@@H]1C[C@H]2CC[C@H]1O2 1857772755 KQJHOGVBIPBCFS-PMECCGAFSA-N 428.554 2.985 0 1 IFAF CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CN(Cc3ccc(C)cc3)C(=O)[C@@]12C 61949427 MAJBLWWTLCZSQT-BLZYYQICSA-N 448.519 2.867 0 3 IFAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCC(C)(C)CO 769955 JFNFVUPFUNOWTP-IRLDBZIGSA-N 425.529 2.988 0 1 IFAF CCOC(=O)[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C 13779950 PNZRJDWZPRCYEG-XUWVNRHRSA-N 443.281 2.862 0 1 IFAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)Nc3ccccc3)c2=O)CC1 25230927 LGWCFCHNMAQYQT-MOPGFXCFSA-N 449.555 2.922 0 1 IFAF biogenic COc1cc2nc(N3CCC(C(=O)NCCc4ccccc4)CC3)nc(N)c2cc1OC 25965462 QHHWBJSWWBHSAV-UHFFFAOYSA-N 435.528 2.805 0 1 IFAF Cc1cn([C@@H]2C=C[C@H](CO[P@@]3(=O)OCc4cc(Cl)ccc4O3)O2)c(=O)[nH]c1=O 25991637 RVLRBHLDPAIIAN-YCYNLCBSSA-N 426.749 2.686 0 1 IFAF CCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc2ccccc12 27327021 XWPMWIRSEUHFET-RTWAWAEBSA-N 439.556 2.513 0 1 IFAF O=C1[C@H]2[C@H]3CCC[C@H](CC3)[C@@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 28770488 PDNABWPQIWNGPL-JWWGGVBKSA-N 445.995 2.844 0 1 IFAF CNC(=O)CCN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 28818264 OWYSKDBZVGPFCE-CQSZACIVSA-N 430.917 2.707 0 1 IFAF CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccco3)[C@H](O)CC[C@@H]2[C@]1(C)CO 43553728 OLGXDPIBBDCXBO-UMAOWIGISA-N 436.549 2.586 0 1 IFAF biogenic COc1cc2nc(NCCCCNC(=O)c3ccoc3)nc(NC[C@H](C)O)c2cc1OC 82118486 CFGYUAQFRPSODI-AWEZNQCLSA-N 443.504 2.655 0 1 IFAF COCCNC(=O)c1cnc(N2CCC(C)CC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144796 YHFZDJGCOZWGKK-UHFFFAOYSA-N 444.532 2.782 0 1 IFAF COc1cc(OC)cc(C(=O)N2CCc3c(c(=O)[nH]c4c3c(-c3ccco3)nn4C)C2)c1 82196057 HNRNLFCQUQNPLO-UHFFFAOYSA-N 434.452 2.737 0 1 IFAF COc1ccccc1NC(=O)N[C@H]1C=C[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO 95676169 WADXMENNSPGANR-JXYHXMIBSA-N 439.512 2.769 0 1 IFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)C 95854886 VXFJIZOVTNBNAE-DRSNIGMVSA-N 446.592 2.923 0 1 IFAF O=C(NC1CCCCC1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95864435 JHLLNRPLECHPJE-WMTXJRDZSA-N 434.540 2.762 0 1 IFAF CCC[C@H](OC(=O)CCO[N+](=O)[O-])C1=CC(=C(Br)Br)OC1=O 103231561 VXHSXCSZSSDWCQ-QMMMGPOBSA-N 443.044 2.739 0 1 IFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC(CO)CC3)cc2F)cn1 212135627 HQHMELWDGPBWLW-UHFFFAOYSA-N 442.516 2.925 0 1 IFAF C[C@@H]1CCN(C(=O)[C@H]2CCN(Cc3ccccc3)C2=O)C[C@H]1N(C)c1ncnc2[nH]ccc12 253995053 CKODHKNZMAPUTK-JRGCBEDISA-N 446.555 2.680 0 1 IFAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(C(F)(F)F)c(Cl)cc3[nH]2)c1 586935426 GTYXJNBEYBWAII-UHFFFAOYSA-N 432.811 2.666 0 1 IFAF O=C([C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)n1ncc2ccc(Cl)cc2c1=O 587655182 VKBOOVOHJFSGEF-HNNXBMFYSA-N 431.901 2.791 0 1 IFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)CCCCN1C(=O)CN(C)C1=O 587869881 QGLSKVHHDRHHDK-UHFFFAOYSA-N 439.394 2.677 0 1 IFAF CC(=CCOc1ccc(CCNC(=O)c2ccccc2)cc1)[C@@H](O)C[C@@H](O)C(C)(C)O 2356727365 GDCAKUNBXRNADM-XZOQPEGZSA-N 427.541 2.867 0 1 IFAF COC(=O)[C@]1(C)N[C@H](c2ccc(SC3CCCCC3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 36386546 XVPFCSAVEGHMGD-FZONSQQESA-N 446.569 2.927 0 3 IFAF COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(C)cc4)CC3)nc(N)c2cc1OC 27412083 JPTYJSOZTPOYRN-CMDGGOBGSA-N 433.512 2.900 0 1 IFAF O=C(O)[C@H](CCc1ccccc1)N[C@@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O 27558905 MFPBDCIKVMSRDU-CBPXPLCBSA-N 436.508 2.794 0 1 IFAF O[C@](Cc1cn(Cc2ccc(F)c(F)c2)nn1)(Cn1cncn1)c1ccc(F)cc1F 84596612 LDHKAWLJXUFXRA-HXUWFJFHSA-N 432.381 2.605 0 1 IFAF CSc1nn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(Cl)c1Cl 84619693 QZBWMSUPQAMTOI-UHFFFAOYSA-N 426.329 2.805 0 1 IFAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)[C@@H]2CCCCN2)sc1CO 84711510 DABZTAYFUWRJOD-HOCLYGCPSA-N 440.928 2.674 0 1 IFAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H]1CN2c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 101801619 KKBUCYMZTNOOQK-QWHCGFSZSA-N 444.463 2.767 0 1 IFAF C[C@H]1CN(C)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3coc(C4CC4)n3)n[nH]c2C1(C)C 114183287 DZEILUYHOLHXQV-OLZOCXBDSA-N 441.536 2.723 0 1 IFAF CC1(C)c2cc(C(=O)N[C@H]3CCS(=O)(=O)C3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114800709 DKQLPUORKINFGM-HNNXBMFYSA-N 447.516 2.827 0 1 IFAF O=C(N/C(Cc1ccccc1)=C(\CCC(=O)N1CCC[C@H]1C(=O)O)NO)c1ccccc1 169713609 MHXJEKVJUXLGCM-CGLJGAHCSA-N 437.496 2.705 0 1 IFAF CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@H]4O[C@@H](C[C@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31 195172923 UPNPHDYOBCYLCB-FOHGSAIASA-N 438.561 2.746 0 1 IFAF COc1cc(OC)cc(N(CCN)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1 204152347 WBNZLXIVFORDRO-UHFFFAOYSA-N 434.500 2.600 0 1 IFAF O=C(c1ccc2nc([C@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1)N1CCN(CCO)CC1 587152086 JSPSCSCPXOSUTQ-IRXDYDNUSA-N 426.467 2.862 0 1 IFAF COc1cc2c3c(c1)O[C@@]1(CC(=O)N(c4cccc(Cl)c4)N=C1C(=O)O)[C@@H](C2)C3=O 587418598 JGXFNOCKPOIJET-QKKBWIMNSA-N 426.812 2.712 0 1 IFAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3cnc(OC4CC4)cn3)cs2)CO1 1772585268 PXDXKVAQKOIJDD-ADWYPQAOSA-N 446.558 2.618 0 1 IFAF C[C@@H](O)[C@@H](NC(=O)Nc1cc2[nH]nc(OCCOC(F)F)c2cn1)c1ccc(F)cc1 1772613372 VOMIWZNYCCVKGI-QLJPJBMISA-N 439.394 2.959 0 1 IFAF C[C@@H](NC(=O)c1[nH]cnc1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1 36388204 LKFNNZJNUPGQIF-OAHLLOKOSA-N 427.505 2.594 0 3 IFAF CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 2487238 CARNFSUQIVGPKK-IBGZPJMESA-N 449.617 2.729 0 1 IFAF CS(=O)(=O)Nc1cc([C@@H](O)CN[C@@H](Cc2ccccc2)c2ccncc2)ccc1O 26830467 OSOPVAHQCXJRQE-UGKGYDQZSA-N 427.526 2.766 0 1 IFAF COc1c(N2CC[C@@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12 27525938 PTODIPXGVWPMOP-LLVKDONJSA-N 433.386 2.652 0 1 IFAF CC(=O)Oc1cc(OC(C)=O)cc(C(=O)O[C@H]2Cc3ccccc3C[C@H]2OC(C)=O)c1 45358688 VHWBEUHMNAVYIU-YADHBBJMSA-N 426.421 2.793 0 1 IFAF Nc1ccccc1NC(=O)c1ccc(C(=O)CNS(=O)(=O)c2cccnc2Cl)cc1 72175236 ZXQUHWYFUJNMBE-UHFFFAOYSA-N 444.900 2.731 0 1 IFAF COC(=O)[C@H](CSCNC(C)=O)NC(=O)c1coc(-c2ccc3ccccc3c2)n1 82084437 IVVYRKBXHNZOKF-SFHVURJKSA-N 427.482 2.593 0 1 IFAF CC(C)C(=O)O[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2OC(=O)C(C)C)[C@H]3C1)OCO5 84731190 QMJKRIHLFYLRBO-RNYZOKIBSA-N 427.497 2.946 0 1 IFAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)[C@H]1CCCO1 147547416 GHIPMMXQJHAVMI-XQBPLPMBSA-N 429.561 2.781 0 1 IFAF CC(=O)N1C[C@H](c2ccccc2)[C@@H](NC(=O)Nc2cc3[nH]nc(OCC(F)F)c3cn2)C1 209345290 JWJLBQNESMTQBP-WBVHZDCISA-N 444.442 2.738 0 1 IFAF CN(C)S(=O)(=O)c1ccc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c2c1 587119986 MFRRNUYKPDEUEA-UHFFFAOYSA-N 427.452 2.956 0 1 IFAF COC(=O)C1=C(C)NC(=O)N[C@H]1[C@@]1(c2ccc(C)cc2)CC(=O)c2cc(C)cc(N)c2O1 587401578 SQQWNTAAXVYCOZ-QPPBQGQZSA-N 435.480 2.875 0 1 IFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1-c1ccc(S(=O)(=O)NC2CC2)cn1 587869826 OWKNSACFBWYYFO-UHFFFAOYSA-N 439.419 2.797 0 1 IFAF O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(Cc2ccccc2F)CC1 1772629330 YEEFBUYVZCMDBH-UHFFFAOYSA-N 431.533 2.568 0 1 IFAF O=C(c1cc(-c2ccc(O)cc2)n(-c2ccccc2)n1)N1CCN(c2ncccn2)CC1 1772630533 CJWCBQTZXKTOLM-UHFFFAOYSA-N 426.480 2.997 0 1 IFAF COc1cc(O)c2c(c1C)[C@H](C)[C@](O)(COC(=O)c1c(C)c(C)c(O)c(C)c1O)OC2=O 1857631724 LAONCLCOCCMFGL-NPMABZOXSA-N 446.452 2.865 0 1 IFAF CC(C)c1cc(-c2nnn(CC(=O)O)c2-c2cccc(S(C)(=O)=O)c2)c(O)cc1O 1911579002 DTVRQHSPACBRRV-UHFFFAOYSA-N 431.470 2.635 0 1 IFAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@H](NC2Cc3ccccc3C2)C[C@H]1O 2356307099 XFTRYQDMNIOXSI-QEGGNFSNSA-N 445.563 2.713 0 1 IFAF COc1ccc(CN2C(=O)CCC[C@]2(C)c2nnnn2-c2ccc3c(c2)OCCO3)cc1 203465298 DSJAGDOUOBKXDP-HSZRJFAPSA-N 435.484 2.870 0 3 IFAF Cc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@H]2C1 205228998 DENBCZWNKCUHSC-JOYOIKCWSA-N 433.292 2.598 0 3 IFAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOCCO)c(OC)c1 4296553 LJLVMSPGNLCIRM-PZJWPPBQSA-N 448.903 2.574 0 1 IFAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3cc(C4=NCCCN4)c4oc5ccccc5c4c3)C[C@H]12 26745039 NRQIUWGXTMAXAB-ZQBYOIRZSA-N 445.475 2.733 0 1 IFAF N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCCCc1c[nH]cn1)C(c1ccccc1)c1ccccc1 28563537 YIMMYYIRSBUOIA-LADGPHEKSA-N 445.567 2.609 0 1 IFAF COC(=O)[C@@H]1C(C(=O)O)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 28712869 MFRCCAYCFGAXMC-WOJBJXKFSA-N 442.420 2.844 0 1 IFAF CCNC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 40567089 RZGMMSUMAGPXEO-WFOQEEKOSA-N 445.512 2.963 0 1 IFAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)NCc1ccccc1N 82081961 DVXCSMRLILQTHE-FQEVSTJZSA-N 436.468 2.723 0 1 IFAF CCN1[C@@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NC1CCCC1 95880878 ADBISPCARLOZLX-PJIZGREPSA-N 439.531 2.697 0 1 IFAF Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1 95906460 BUIUPYUCSUAFEB-OKZBNKHCSA-N 449.483 2.672 0 1 IFAF COc1ccc(NC(=O)Cn2nc3c(c2C)N(C)S(=O)(=O)c2ccccc2-3)c(OC)c1 103195104 GVLZNZAXHMEGTE-UHFFFAOYSA-N 442.497 2.653 0 1 IFAF Cn1ncc2c1-c1sccc1[C@H]2NC(=O)CN1CCN(Cc2ccccc2F)CC1 103300414 MTNXXZOBDDKCSJ-HXUWFJFHSA-N 425.533 2.625 0 1 IFAF CC(C)(C)[C@H]1COC(=O)CC/C=C/C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 169354807 ZYRGGPKLNWJXMQ-LZMPDKMXSA-N 444.572 2.828 0 1 IFAF O=C(COc1cccc2cccnc12)NC[C@@H](O)CN1Cc2ccccc2C(F)(F)C1 218920303 ARYGQKJZNVFTCS-GOSISDBHSA-N 427.451 2.698 0 1 IFAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(O)ncnc3[nH]2)c1 586930132 FZZJBJGDHVTPBR-UHFFFAOYSA-N 430.534 2.746 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)NCCCC(=O)O)cc1)O2 587407545 AMGQMAYEUHZNFC-OAQYLSRUSA-N 432.498 2.601 0 1 IFAF Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCC[C@]2(C)O 1772642845 LSFPMDOETYIHLK-QHCPKHFHSA-N 439.585 2.527 0 1 IFAF COCC(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@@]21CCC(=O)NCc1cccnc1 2356843495 NMJYXIZPSHPMDK-PLWWPAAYSA-N 431.577 2.577 0 1 IFAF COc1cccc(C(=O)CN2C(=O)C(C)(C)Oc3ccc(C(=O)N4CCOCC4)cc32)c1 1355380 VBBZEYYNMOBSPC-UHFFFAOYSA-N 438.480 2.555 0 3 IFAF CCOC(=O)C1(C[C@@H]2CCCCO2)CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 13659311 ZFPQUHGPIAELHA-SFHVURJKSA-N 425.547 2.988 0 3 IFAF COC(=O)[C@H]1CN(CCc2ccccc2)CCS(=O)(=O)N1Cc1ccc(Cl)cc1 96020382 OEAYSUNSRRTPQN-HXUWFJFHSA-N 436.961 2.572 0 3 IFAF COc1ccc(OC)c(CN2C(=O)c3ccnn3C[C@@]2(C)c2nnnn2C2CCCC2)c1 203465762 YXINFTCTEOMCOV-QFIPXVFZSA-N 437.504 2.573 0 3 IFAF CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21 3831563 VXFJYXUZANRPDJ-JOZSIVFUSA-N 430.545 2.773 0 1 IFAF COCCN(CCO)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br 13794722 ZVNZDEPWKMSKGI-UHFFFAOYSA-N 449.353 2.850 0 1 IFAF C/C=C(/C)C(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28020645 MNFBYZLQXDHLKV-FDGRZWCWSA-N 432.590 2.885 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC1CCCCC1)CC31CN(C)C1 95666640 PJLBEJHIMSFBIF-HXUWFJFHSA-N 426.561 2.761 0 1 IFAF Cc1ccccc1-c1ccc([C@@H]2[C@H]3CN(C(=O)Cc4ccccn4)CC(=O)N3[C@H]2CO)cc1 95871305 JQPWMOVXOHLKBV-ONBPZOJHSA-N 441.531 2.797 0 1 IFAF CN1[C@H](C(=O)N2CCCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21 95880069 JJDPMRCTXDMJHR-ZKFSFCGDSA-N 433.552 2.625 0 1 IFAF CC(C)[C@H]1COC(=O)N1c1ccn2ncc(-c3ccc(-c4ncn(CC(=O)O)n4)cc3)c2n1 116185602 NFQWJOROKCODKN-QGZVFWFLSA-N 447.455 2.721 0 1 IFAF O=C1CCCN1CC1(O)CCC2(CCN(c3ccc([C@@H](O)C(F)(F)F)cc3)C2=O)CC1 169701640 YKJJSIOUGHZZCZ-KMFTYDHNSA-N 440.462 2.933 0 1 IFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N[C@@H]2CCN(Cc3ccccc3)C2)nc1 199943771 USQFXRWHMFUABT-LJQANCHMSA-N 440.573 2.919 0 1 IFAF CC(C)C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O 253701840 YUTFDOKLZTWOIW-BHIFYINESA-N 440.540 2.889 0 1 IFAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1 586946283 IUOWYIDBZUGNDK-ZDUSSCGKSA-N 437.319 2.845 0 1 IFAF CC(=O)N1CCN(c2cc(C)cc(-c3cc(Cl)c4c(N)ncnn34)c2)C(=O)C1(C)C 1772620576 RYWKOBWSULWQHR-UHFFFAOYSA-N 426.908 2.914 0 1 IFAF COc1cc(C=CC(=O)O[C@H]2C[C@H]3C[C@H](OC(=O)C(C)C)C[C@H]2N3)cc(OC)c1OC 2356574872 QUYJOIZAOXSNIJ-XDNAFOTISA-N 433.501 2.730 0 1 IFAF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1 8034860 VOVIALXJUBGFJZ-FVXRFPEOSA-N 430.541 2.717 0 1 IFAF CC(C)CCC(=O)O[C@@H]1C[C@](OCCCc2ccc(Cl)cc2)(C(=O)O)C[C@@H](O)[C@H]1O 13760881 RNBMFBFCGYJGTL-DBQGFPOUSA-N 442.936 2.976 0 1 IFAF CC(C)C1=C2[C@@H]3CC=C(CO)[C@@H]4O[C@@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@@]3(C)CC[C@@]2(C)CC1 15203075 DMPGFSQMXITJPT-VFRZWKCYSA-N 434.573 2.709 0 1 IFAF endogenous,in-man COc1cccc2c1[C@H]1CCN(CCCN3C(=O)c4ccccc4S3(=O)=O)C[C@H]1C2 27864314 KAOMAOPHBDZGKV-MSOLQXFVSA-N 426.538 2.892 0 1 IFAF CCOc1ccc2ccccc2c1/C=c1\[nH]c(=O)/c(=C/c2ncoc2C(C)(C)C)[nH]c1=O 34987202 JDTNUSIIUQZWAS-YXZJEIOKSA-N 431.492 2.558 0 1 IFAF COc1cc(C(=O)NN2CCN(CCc3c[nH]c4ccccc34)CC2)cc(OC)c1OC 39219489 PKZXPCDMZTYOCM-UHFFFAOYSA-N 438.528 2.699 0 1 IFAF NC(=O)[C@H](CSCc1ccccc1)NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82084560 WGIASSPWNYYBRG-INIZCTEOSA-N 425.466 2.587 0 1 IFAF O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1 95903696 IVUYJGYOJUFOBT-SQNIBIBYSA-N 429.344 2.938 0 1 IFAF O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2ccccc2F)[C@H]1C(=O)c1ccc(F)cc1 110685427 YFBDLSJMHPNIJR-LEWJYISDSA-N 442.462 2.639 0 1 IFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(-n4ccnc4C)nc3n2)cc1CO 138901877 JHMSEQKRPDWAKK-HNNXBMFYSA-N 446.511 2.912 0 1 IFAF CC[C@H](C)[C@H]1C(=O)[C@@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1 139659504 WUQBLMPADJJIFK-JVPBZIDWSA-N 425.510 2.842 0 1 IFAF COc1ccc(NC(=O)c2nc(-c3ccccc3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1 169353218 NFIZHCSUFDWBDO-UHFFFAOYSA-N 449.492 2.843 0 1 IFAF COc1cc(-c2cnn(C)c2)ccc1Nc1ncc2ccnc(N3CC[C@@H](CO)C3)c2n1 207623676 OMWXNSVMTWUXKV-OAHLLOKOSA-N 431.500 2.996 0 1 IFAF CN(C)S(=O)(=O)c1ccc2nc(-c3csc(CNC(=O)OC(C)(C)C)n3)[nH]c2c1 587013901 DJBXCWQQFLBRPM-UHFFFAOYSA-N 437.547 2.961 0 1 IFAF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@H]1C(=O)c1c(O)ncc([C@@]2(O)CCC(=O)C[C@H]2O)c1O 2356400744 JBHMFFSKSHTICZ-GGDBHQQASA-N 429.513 2.852 0 1 IFAF COc1cc(CC[C@@H]2C[C@H](O)[C@H](CCO)[C@@H](c3cc(OC)c(O)c(OC)c3)O2)ccc1O 2356411691 WPROOIYPNXKDCW-NXVXYNHZSA-N 448.512 2.946 0 1 IFAF CC(=O)OC[C@]12CCC[C@](C)(CO)[C@H]1[C@@H](OC(=O)c1ccc(O)cc1)CC1=C2COC1=O 2356700487 OSJNWDRTTGIQSH-TYJFDUFHSA-N 444.480 2.523 0 1 IFAF O=C(NCCN1CCOCC1)C1CCN(c2ncnc3c2sc2cccc(F)c23)CC1 20415123 KOHWNGMMGLSWMT-UHFFFAOYSA-N 443.548 2.648 0 3 IFAF CNCCc1c[nH]c2ccc(CCN3C(=O)N[C@@H](Cc4cccc(NC(C)=O)c4)C3=O)cc12 13603547 YGNNMHWICCXYQA-QHCPKHFHSA-N 447.539 2.594 0 1 IFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCc2ccco2)C(=O)[C@]31C 15956040 LXKCZOWRFHAYSS-ZLOXQWCVSA-N 436.468 2.510 0 1 IFAF biogenic CSc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 43131353 XJDJYLNJNLGAEM-OBKDMQGPSA-N 426.987 2.884 0 1 IFAF Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccc(C(N)=O)cc2)C3=O)cc1 95605820 QVSZWRPEXBSLJI-UHFFFAOYSA-N 449.488 2.691 0 1 IFAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CC)C[C@@H](C)[C@H](OC)CN(C)C2=O 95686802 ZKXZAESSWRMLPB-JXXFODFXSA-N 433.549 2.778 0 1 IFAF Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 95709748 VYOSUMRPPPYIFL-NPPFBWRTSA-N 432.586 2.992 0 1 IFAF O=C(C1CCOCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(/C=C/c3ccccc3)cc1)[C@@H]2CO 95795157 POYXIPLFSJWUBD-TYZGCXJRSA-N 446.547 2.781 0 1 IFAF O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95866174 ZQHBRDKWSCDSEC-WMTXJRDZSA-N 431.467 2.699 0 1 IFAF CN1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NCC1CCCCC1)[C@@H]2CO 95881496 IUNMLESRWJTJRT-AZOUXBGGSA-N 435.568 2.805 0 1 IFAF CC(=O)O[C@@H](C)C(=O)Nc1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccccc3)nc2n1 139404405 BQDPTUSOTVLDOT-GJZGRUSLSA-N 435.484 2.807 0 1 IFAF O=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnn(-c2cnc(C(F)(F)F)cn2)c1 149921206 ZRTMLVNRXVGSKZ-OAHLLOKOSA-N 436.369 2.733 0 1 IFAF Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC(C)(C)N)c2c1 205501138 WIYWOTQWHRZFFM-UHFFFAOYSA-N 425.558 2.881 0 1 IFAF Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)CC=C[C@@H](C)COC(=O)CC=C[C@@H]2C)cc1 253947666 QJWFFIANGJIMFM-HBFSDRIKSA-N 435.542 2.907 0 1 IFAF O=S(=O)(c1ccc(Cl)c(-c2nc3nc(Br)c[nH]c-3n2)c1)N1CCC1 586955904 PIYRLIKKUUVIBU-UHFFFAOYSA-N 428.699 2.782 0 1 IFAF CCC[C@]1(CC(=O)N[C@@H]2CCOC2=O)N[C@H](C)Cc2ccc(F)c(Br)c21 587750448 UICGSJAIESPDOH-FRGNPEFRSA-N 427.314 2.940 0 1 IFAF COC1CN(C(=O)c2ccc3cncc(-c4ccc5c(cnn5CC(C)(C)O)c4)c3n2)C1 653822719 ZPODUELDNKWVAB-UHFFFAOYSA-N 431.496 2.888 0 1 IFAF Cc1nn(-c2ccccc2)c(C)c1[C@]1(C(N)=O)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962765878 NZEBLQIYYKWDST-PGRDOPGGSA-N 442.441 2.864 0 1 IFAF O=C(NC1CS(=O)(=O)C1)c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1 1772597125 KWAWXYOXCDFQMB-UHFFFAOYSA-N 437.399 2.968 0 1 IFAF Cc1nnc([C@@](C)(CO)NC(=O)c2c(C)nc3c(OCC4CCCCC4)cccn23)o1 1772598070 QPLMJPPFGRGUND-JOCHJYFZSA-N 427.505 2.931 0 1 IFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)C[C@H]1c1ccccc1F 1772616176 ZYLWUTHWGSSCNN-IBGZPJMESA-N 435.496 2.575 0 1 IFAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)CC1CCCC1 61908042 CPZGYMJZNXUJDE-LJQANCHMSA-N 430.473 2.664 0 3 IFAF O=C1NCN(c2ccccc2)C12CCN([C@H](c1nnnn1Cc1ccccc1)C1CC1)CC2 72139573 FBSPTKAJJVTTDD-QFIPXVFZSA-N 443.555 2.601 0 3 IFAF COc1ccc2c(c1OC)C(=O)O[C@@H]2c1c(O)n(-c2ccccc2)c(SC)nc1=O 101726724 VUFFMJMLNAVBOP-INIZCTEOSA-N 426.450 2.937 0 3 IFAF CCOC(=O)[C@@]12CCC3=C1N(CCC3)C(=O)[C@H](CC(=O)NCCc1ccccc1OC)C2 201482834 ZWRXKVTWGCGCOZ-KBMIEXCESA-N 440.540 2.984 0 3 IFAF COc1cccc(CN2CCN3C(C(=O)N[C@@H]4CCc5ccccc54)=COC3=NC2=O)c1 205227008 GESAPXGBEFBKFT-HXUWFJFHSA-N 432.480 2.964 0 3 IFAF CC(=O)Nc1ccc(-c2ccccc2)n(CC(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)c1=O 13738721 QPCWIYWAIOFNGK-SFHVURJKSA-N 437.418 2.746 0 1 IFAF CCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1c(-c3ccc(NC(C)=O)cc3)ccc(=O)n1C2 25434825 XASCRVJHIVUMHK-AEFFLSMTSA-N 429.542 2.633 0 1 IFAF biogenic CN(C)C(=O)c1ccc(COc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2Cl)cc1 29219188 NSIAKGMGHQNEQZ-UHFFFAOYSA-N 428.924 2.806 0 1 IFAF Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(C[C@@H]3CCCO3)CC2)cc1 62225010 KMTSJTZWICQBLS-XZOQPEGZSA-N 436.535 2.747 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H](C(=O)OCCN(C)C)C3)cs2)c1 82081547 WVZLRZQKURXCIN-HNNXBMFYSA-N 447.557 2.784 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)CC)[C@@H](C)CO2 95693492 ILJGMXMVVDGLNM-GQIGUUNPSA-N 433.549 2.778 0 1 IFAF CN(C)C(=O)c1cccc(NC2=N[S@](=O)N=C2N[C@@H](c2ccco2)C(C)(C)C)c1O 253666660 PISGUALHIYOOTC-DFYVNMARSA-N 431.518 2.865 0 1 IFAF COC(=O)c1cc(Br)c2[nH]c(-c3cc(CNS(C)(=O)=O)oc3C)nc2c1 586945145 YQGJTYCYTQTGPY-UHFFFAOYSA-N 442.291 2.730 0 1 IFAF O=C(O)c1cnc2n(c1=O)C=CC[C@@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348746 SDDRCEZCVVHAGE-JPYJTQIMSA-N 434.379 2.915 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CC(=O)NCC13CCN(C(=O)OC(C)(C)C)CC3)O2 587402126 YTAPEEPPXZGWEM-QHCPKHFHSA-N 429.517 2.818 0 1 IFAF CCCc1c(O)ccc2c1O[C@H](c1cc(C(F)(F)F)nn1S(=O)(=O)N(C)C)CC2=O 587464339 OJHDXIZZGZACPX-HNNXBMFYSA-N 447.435 2.921 0 1 IFAF C[C@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1 653664362 KFPXMNAVNHHASM-QAJFTPDKSA-N 436.438 2.638 0 1 IFAF CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@@H](C(C)=O)[C@@]12C 2356737498 WFTFDHGNXWXKNY-WLSGHLSXSA-N 448.556 2.713 0 1 IFAF Cc1ccc(C(=O)N2CCC[C@H](c3nc4n(Cc5ccccc5)[nH]nc-4c(=O)n3)C2)cc1 100425713 KFMULCGTFSJPNT-IBGZPJMESA-N 428.496 2.843 0 3 IFAF Cc1ccc(Cn2[nH]nc3c(=O)nc(C4CCN(C(=O)c5cccs5)CC4)nc2-3)cc1 103960675 IJQVLJQBXNZDCB-UHFFFAOYSA-N 434.525 2.904 0 3 IFAF O=C(NC[C@@H]1CN(Cc2ccc(N3CCCC3)o2)CCCO1)c1ccc2c(c1)OCO2 45194406 PDRCXKFTVOBUTH-LJQANCHMSA-N 427.501 2.629 0 1 IFAF COCc1nc(C)nn1-c1cc(N2CC(c3nc4ccccc4n3C)C2)nc(C2CC2)n1 143099000 ABYJZXNZLUMTFP-UHFFFAOYSA-N 430.516 2.880 0 1 IFAF Cc1cnc(C(=O)N2CC(Oc3ccc(NC(=O)N4Cc5ccncc5C4)cc3)C2)cn1 167806554 CPYFGRIAYXUTKB-UHFFFAOYSA-N 430.468 2.631 0 1 IFAF O=C(CC1COC1)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261132141 LJYQDVKZJSSWJS-KESTWPANSA-N 429.561 2.639 0 1 IFAF CO[C@@H]1CCCN(c2nccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)C1 261181580 WFWGSZMOAQEIQP-MTNREXPMSA-N 439.560 2.947 0 1 IFAF COC(=O)[C@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587444468 QGIORNFLZSEKQH-XMWNQWDJSA-N 429.469 2.752 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn([C@@]3(C)CCS(=O)(=O)C3)c2)N1 587843676 JMWWHLTWZLFCNT-AFBMGJRZSA-N 442.354 2.942 0 1 IFAF COc1ccc(C[C@@]2(c3ccccc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1 963219705 UGELKHIFZACWMS-AOJNWGRGSA-N 442.519 2.663 0 1 IFAF Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4C[C@@H]5C[C@H]4CN5)cc3F)sc2n1 1857608811 MSQZTQXBYBQNGY-KBPBESRZSA-N 443.523 2.988 0 1 IFAF O=C(NC[C@H](O)C(F)(F)F)[C@@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1 1857752578 CTUIYDCKYYFCAL-PMACEKPBSA-N 446.429 2.679 0 1 IFAF O=C(c1ccco1)N1CCC[C@@H](c2nc3n(Cc4cccc(Cl)c4)[nH]nc-3c(=O)n2)C1 104179606 UDWZSILNZWVEOB-CQSZACIVSA-N 438.875 2.781 0 3 IFAF CCOc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCOCCO 4205710 RYDHSGOPVSVZGG-CTNGQTDRSA-N 432.904 2.956 0 1 IFAF CC(C)n1c(=O)n(C(=O)NCCN2CCN(Cc3ccc(F)cc3)CC2)c2ccccc21 22939338 XXBHJFMTVZFUCA-UHFFFAOYSA-N 439.535 2.899 0 1 IFAF CN(C)C(=O)CN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 28818257 BDFSITGJCZCMTL-AWEZNQCLSA-N 430.917 2.659 0 1 IFAF Cc1cc2c(-c3ccc(S(=O)(=O)N(C)C4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1 40940499 JVYHBYVCMJECCB-UHFFFAOYSA-N 433.555 2.736 0 1 IFAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCO)C(=O)[C@](C)(c1ccccc1)O2 64453914 DUQIAFSRNOQZQX-DEOSSOPVSA-N 433.512 2.894 0 1 IFAF Cn1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2Cc2ccccc2F)c2cc(C(=O)O)ccc21 95558800 KVQZVGZKXZQUNI-MRXNPFEDSA-N 449.486 2.701 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@@H]1C 95690023 OTCOGNWSMBTRMR-PONJGIIJSA-N 445.560 2.778 0 1 IFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2Cc1ccccc1 95880437 LRTRCCISTJGWPS-AZOUXBGGSA-N 448.494 2.991 0 1 IFAF O=C(O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1Cc1ccccc1 95881006 NOVCTGNRPXZUQX-LBVMUVSTSA-N 434.467 2.903 0 1 IFAF COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C\C(=O)OCCN(C)C)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12 95911395 ARSSWIWXJFPAGJ-DRHOSNRCSA-N 449.588 2.609 0 1 IFAF biogenic,in-vitro N[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1 101035880 WJPYSLNVRNBWAJ-IXFSTUDKSA-N 433.552 2.528 0 1 IFAF COc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)OCc2ccccc2)cc1 103270697 SSDMOLDCWREEDR-NRFANRHFSA-N 441.528 2.769 0 1 IFAF COc1cc(-n2cnn3cc(-c4ncc(Cl)cn4)cc3c2=O)ccc1OCC(C)(C)O 118258417 VPDYEZOCBRNOPR-UHFFFAOYSA-N 441.875 2.754 0 1 IFAF Cc1ccc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@H]2CCCO2)o1 207389289 XEJUWHPWBDYKSK-NVXWUHKLSA-N 439.468 2.667 0 1 IFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NCCCCCO)cc2F)cn1 212160190 QRSWUWBTCIFILO-UHFFFAOYSA-N 430.505 2.973 0 1 IFAF NS(=O)(=O)c1cccc2nc(C[C@@H]3CC(=O)Oc4cccc(Br)c43)[nH]c12 587001954 CAAQFBNMTMITQL-SECBINFHSA-N 436.287 2.608 0 1 IFAF Cn1nc(C(=O)O)c(I)c1-c1nc2c(F)c(F)c(F)c(F)c2[nH]1 587180484 RQGUQDAQOOFSSS-UHFFFAOYSA-N 440.094 2.823 0 1 IFAF CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@@]1(CC(=O)c3cc(C)cc(N)c3O1)C2 587399554 KRYSDMZWNFFBMO-XPWALMASSA-N 429.469 2.537 0 1 IFAF Nc1ncnc2c1c(-c1ccc3c(c1)OCO3)cn2[C@H]1CCN(C(=O)c2ccccn2)C1 1857569192 RUQHHJIKMCEJLV-HNNXBMFYSA-N 428.452 2.891 0 1 IFAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc3c(c2)OCO3)[C@@H]1Cc1ccnc(-c2ccccc2)n1 2356289772 ZCYJSVSSSAZDEI-CIAFKFPVSA-N 433.508 2.563 0 1 IFAF COc1ccc2nc(C[C@@H]3CN(S(=O)(=O)c4ccccc4)CC[C@H]3CC(=O)O)[nH]c2c1 2356443180 CUWYQFVSVARFER-JKSUJKDBSA-N 443.525 2.916 0 1 IFAF COc1ccc(S(=O)(=O)N2C[C@H]3C(c4c(F)cccc4Cl)=NO[C@H]3C2)cc1OC 263590343 SGGJKRBJSPIAJJ-PXAZEXFGSA-N 440.880 2.920 0 3 IFAF C=CC(C)(C)[C@]12Nc3c(ccc4c3C=CC(C)(C)O4)[C@]1(O)C[C@@H]1C(=O)N3CCC[C@@H]3C(=O)N12 14615695 ZPTMKNVJQZMLNE-AMDOOTJESA-N 449.551 2.998 0 1 IFAF biogenic CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@H]21 59575269 VXFJYXUZANRPDJ-OSTWSGHESA-N 430.545 2.773 0 1 IFAF CN1CCN(c2ccc(Nc3ncc4c(n3)-c3c(c(C(N)=O)cn3C)C(C)(C)C4)cc2)CC1 64503954 JBVYKHPDEPWWRE-UHFFFAOYSA-N 445.571 2.910 0 1 IFAF CN(C)C(C)(C)COC(=O)[C@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081515 VZJUSHAXBVZSJJ-INIZCTEOSA-N 443.500 2.806 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H](C)NC[C@@H]1C 95667873 CYBXXMFHQYVKCO-CKJXQJPGSA-N 432.565 2.844 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO 95675389 BCMJULRZXHZHRC-BUBGKSFDSA-N 441.528 2.993 0 1 IFAF CN(C)C/C=C/C(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccccc4)nc32)c1 96933691 DYLDTESCOKKPMG-KPKJPENVSA-N 441.495 2.976 0 1 IFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(CN4CC(O)C4)cn3)nc2n1C1CCCC1 117721035 NJVQQTPQKOLKDZ-UHFFFAOYSA-N 435.532 2.563 0 1 IFAF CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1 587395325 PTVMLOUAUBRXKH-HXUWFJFHSA-N 447.539 2.742 0 1 IFAF CCn1cc([C@@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587766374 VSTNLOJPVMHZEI-NSPYISDASA-N 438.297 2.715 0 1 IFAF CCOC(=O)C[C@]1(c2ccn(C)n2)N[C@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963168575 DDDZMIZLKYMGAD-KPZWWZAWSA-N 445.825 2.888 0 1 IFAF CCNc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(=N)N)cc2)c1=O 13526954 YVHIKFJQHSFNHK-UHFFFAOYSA-N 438.919 2.596 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H](C)NC[C@@H]1C 95693252 RIFMDYVXBSMSIP-BSRJHKFKSA-N 439.556 2.961 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95709612 LXGUOIMVZHDGFR-JLHGSKIFSA-N 446.569 2.601 0 1 IFAF CCCNC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NCCC)cc3C(=O)N2C)O1 95794386 FHNKDEASBVFABM-IMFGXOCKSA-N 446.548 2.515 0 1 IFAF C[C@@H]1CC[C@@H](COc2ccc(F)cn2)CN1C(=O)c1cc(C(=O)O)ccc1-n1nccn1 96175591 GQCGSCPIPUSUBF-HUUCEWRRSA-N 439.447 2.819 0 1 IFAF CCCNC(=O)c1c(CS(=O)(=O)c2ccccc2)noc1C(=O)NCc1ccccc1 103209457 UDYFPBJMXAYXNS-UHFFFAOYSA-N 441.509 2.718 0 1 IFAF O=C1NN=C(c2ccc3nc(-c4ccc(OCCN5CCOCC5)cc4)oc3c2)[C@H]2C[C@H]12 169159785 QVCTYOCVGJUVJQ-OALUTQOASA-N 432.480 2.676 0 1 IFAF CN(C)CCCN1C(=O)[C@@H](CCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 169317048 OLCIUXNAABNHEC-QHCPKHFHSA-N 434.584 2.996 0 1 IFAF O=C(NCc1ccc(Cl)cc1)c1cc2cccnc2n(CC(=O)N2CC3(CC3)C2)c1=O 205321321 QXXZFXDCUHTDIZ-UHFFFAOYSA-N 436.899 2.602 0 1 IFAF CO[C@H]1CC(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2[C@@H](C)C(C)=C[C@H]3/C=C(/C)CC[C@@H](O)C1=O 238765670 GKNWQNLEUNDXAP-DKBLGBCPSA-N 431.573 2.990 0 1 IFAF CCN(CC)S(=O)(=O)c1cc(S(=O)(=O)N(CC)CC)c2ccc(C)nc2c1OC 299836123 GOSNLGSZIRECBT-UHFFFAOYSA-N 443.591 2.613 0 1 IFAF C[C@H](Cc1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1)N(C)C 587192546 VKWCLSSFUSHWSY-CYBMUJFWSA-N 445.506 2.978 0 1 IFAF CC[C@H](C(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1)N1C(=O)CC(C)(C)C1=O 653791281 DESCDLXLSHPUFI-MRXNPFEDSA-N 425.451 2.918 0 1 IFAF c1cc(NCCCCN2CCOCC2)c2nccc(NCCCCN3CCOCC3)c2n1 1857552918 UBGFKPYITASSNR-UHFFFAOYSA-N 442.608 2.678 0 1 IFAF O=C1NC(=O)/C(=C/c2ccc(OC[C@H](O)COC(=O)c3ccc(Cl)nc3)cc2)S1 1857746754 YQPSWLDIAKUNLS-XKBFBRDOSA-N 434.857 2.656 0 1 IFAF COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1[C@@H](O)C(=O)[C@H]1[C@@H](C)C(=CC(=O)OCCN(C)C)CC[C@H]12 2356539124 DFDLSTQZQLKKOB-RCWAQAASSA-N 449.588 2.609 0 1 IFAF C[C@@H]1OC(=O)c2c(O)cc3c(c2[C@@H]1O)C[C@H]1[C@](C)(O3)[C@H](O)C[C@H]2C(C)(C)[C@@H](O)C=C[C@]21C 2356791671 IVRPGEXHLDGDDF-IQDMXPKASA-N 444.524 2.638 0 1 IFAF O=C(NCCCN1CCCC1)c1ccc2c(=O)n(Cc3ccc(Cl)cc3)c(=O)[nH]c2c1 28639628 VRBIPLAUVVKIGH-UHFFFAOYSA-N 440.931 2.607 0 1 IFAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(NC(=O)c2cccc(NC(=N)N)c2)cc1)C(=O)O 29248745 DIMDWQUSJSWNOO-KRWDZBQOSA-N 441.488 2.765 0 1 IFAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nccs3)ccnc12 33820018 WZCLSUIVWDGNJP-UHFFFAOYSA-N 445.504 2.854 0 1 IFAF CCCCOC(=O)COC(=O)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(C)C 82082521 CRNCPWJITYBOOR-IBGZPJMESA-N 446.456 2.711 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)C 95859345 MWCQOQYATDENRI-SUNYJGFJSA-N 445.482 2.749 0 1 IFAF CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@@H]2[C@@H](CO)O1 95899956 PGJKECYRVVETJP-ZMUPPCTCSA-N 425.485 2.803 0 1 IFAF CCn1cc(C(=O)Nc2ccccc2N)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 96905712 BJAHYEICMVPKDS-ZDUSSCGKSA-N 441.482 2.932 0 1 IFAF Cn1c(=O)n(C[C@@H]2CC2(F)F)c2ccc(C3=C[C@@H]4CN(C(=O)c5ncco5)C[C@H]4C3)nc21 208210352 RRUVLKVKZHRSAI-KFWWJZLASA-N 441.438 2.554 0 1 IFAF O=C1C=C[C@@H]2O[C@@H](c3ccccc3)[C@H](O[C@@H](c3ccccc3)[C@H](O)[C@H]3CC=CC(=O)O3)[C@@H]2O1 238786364 PMXAPHLBNYPMGP-FJFLXXJISA-N 448.471 2.967 0 1 IFAF Cc1nc2[nH]c(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)nc2cc1Br 586955161 LCCWIMRJNNVMHO-UHFFFAOYSA-N 436.335 2.596 0 1 IFAF CCCc1cc2[nH]c(N3CCCN(C)CC3)nc(=NC3CCN(C)CC3)c2cc1OC 1857554634 XHNPKMDSCAGNNN-UHFFFAOYSA-N 426.609 2.661 0 1 IFAF CN1C[C@@H](NCc2nccs2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356301990 JKCUQQCUFIGHOH-QAPCUYQASA-N 436.528 2.845 0 1 IFAF CC1(C)CN(S(=O)(=O)c2ccccc2)C[C@H]2CN(C(=O)CCc3ccccc3)CCN21 2356314415 JNEHSIUTRFZXFD-OAQYLSRUSA-N 441.597 2.615 0 1 IFAF COc1ccccc1C(=O)N1CCN2[C@@H](CN(C(=O)c3ccccc3F)CC2(C)C)C1 2356743936 OIKZSTZGODGGDA-QGZVFWFLSA-N 425.504 2.895 0 1 IFAF CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)C[C@H](C)N4C(C)=O)CC2)cc1 9680361 KKTXEJHXGWOSSX-INIZCTEOSA-N 441.553 2.698 0 3 IFAF COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(CSc1nnnn1-c1ccccc1)C2=O 598536 LZCQHGLOTYILCS-UHFFFAOYSA-N 445.526 2.689 0 1 IFAF in-vivo COC(=O)[C@@H]1CCC(=O)N1[C@@H](c1ccc2c(c1)OCO2)c1cc(OC)c(OC)c(OC)c1 1645061 DKDFQLPOZLZRJO-BTYIYWSLSA-N 443.452 2.695 0 1 IFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1C(=O)NCCO 4528306 HDUDEBFAMDKSEQ-LEWJYISDSA-N 449.507 2.558 0 1 IFAF CN(CCc1ccccn1)CC[C@H]1CN(C(=O)COc2ccccc2)CC[C@H]1CC(=O)O 12480725 BKBPINYHFAXIGL-SFTDATJTSA-N 439.556 2.964 0 1 IFAF biogenic O=C(O)c1cccc(-c2cccc(-c3nn4c(=O)cc(N5CCNCC5)nc4s3)c2)c1 36381391 LDMJJMXHILOVFO-UHFFFAOYSA-N 433.493 2.593 0 1 IFAF COc1cc(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@H](C)N)C2(C)C)c2ncccc2c1 40423521 XHBFICJERBKPGW-CVEARBPZSA-N 427.549 2.578 0 1 IFAF CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@@H]1c1cccc(O)c1 45336824 FCDXJADWFQJHHH-NRFANRHFSA-N 447.944 2.940 0 1 IFAF O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1CCCNCCO)OCCO3 58541762 PSOBQIBNTXWGQJ-UHFFFAOYSA-N 443.503 2.864 0 1 IFAF NC(=O)[C@@H](CCC(F)(F)F)N(C[C@@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1 73196426 ZFSWKYURMTXPDV-SMDDNHRTSA-N 428.860 2.564 0 1 IFAF COc1cccc(CO[C@@H]2C[C@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3ccco3)C2)c1 82214435 BUZJAPSMEYHBMP-NCYKPQTJSA-N 442.512 2.508 0 1 IFAF C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(F)c(F)c1 95585503 SGLNMMAPIOUVCB-HNNXBMFYSA-N 446.473 2.651 0 1 IFAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC)C[C@@H](C)[C@H](OC)CN(C)C2=O 95686800 ZKXZAESSWRMLPB-GQIGUUNPSA-N 433.549 2.778 0 1 IFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3CCCCC3)O[C@H]1CO2 95889522 SDFDDXJULRMKKP-VCOUNFBDSA-N 443.544 2.865 0 1 IFAF CNC(=O)c1cccc(C)c1NC(=O)c1cc(COC(C)=O)nn1-c1ncccc1Cl 103204744 FAJMNTKDVPJKQV-UHFFFAOYSA-N 441.875 2.904 0 1 IFAF COCCN1CCN([C@@H](CN2CCC(N3CCCCC3)CC2)c2ccc(C#N)cc2)CC1 198340338 SZUZITSNCMHLSF-SANMLTNESA-N 439.648 2.814 0 1 IFAF COC(=O)c1c(CC(=O)O)[nH]c([C@@]2(C)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1C 962617287 CBFMOFCTQFOEDA-DAOPMYJZSA-N 430.501 2.894 0 1 IFAF CCN1CCN(c2c(F)cc3c(c2OC)N(Cc2ccccc2)C[C@H](C(=O)O)C3=O)CC1 1857638019 AFQQOVMPARSLOH-SFHVURJKSA-N 441.503 2.880 0 1 IFAF CC[C@H](c1nnnn1Cc1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72136820 MBROEKYLYYCEBX-OAQYLSRUSA-N 431.544 2.601 0 3 IFAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCOCCO)c1 4152548 ULQWNURHEBIFQV-JTHBVZDNSA-N 442.512 2.701 0 1 IFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(Cl)cc1 95661207 WMVSASBZASSCOR-QRVBRYPASA-N 432.908 2.585 0 1 IFAF COc1cccc(CN2CC3(CN(C(C)=O)C3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)c1 95868566 TWFABVMBRNMOLD-HSZRJFAPSA-N 449.551 2.845 0 1 IFAF COc1ccc(C(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3C(=O)Cc2ccccn2)cc1 95894507 DGLFMVGGHBCJKX-JBRSBNLGSA-N 443.503 2.649 0 1 IFAF Cc1nc2ccccc2nc1N1C[C@H]2CN(C(=O)c3ccccc3-c3nnc[nH]3)C[C@H]2C1 116828360 BZTGFBKZUCEYEF-CALCHBBNSA-N 425.496 2.932 0 1 IFAF Cc1c(C(=O)NC[C@@H]2COCCN2)sc2ncnc(Nc3cccnc3OC(C)C)c12 118824165 DSPGKEWVKNMRGA-CQSZACIVSA-N 442.545 2.644 0 1 IFAF Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)c4cccn(C)c4=O)ccc32)c(C)c1C(=O)O 221486855 YTUVKSSCUWRKQG-YBEGLDIGSA-N 432.436 2.773 0 1 IFAF Cc1cc(-c2ccc(C(F)(F)F)cn2)[nH]c1C(=O)N[C@H](CN)c1nc(CO)cs1 1857558147 NDDQFKMUJIWWFR-CQSZACIVSA-N 425.436 2.783 0 1 IFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(F)cc2F)n1 1857617555 DKOQAGUAYVUJAX-OAHLLOKOSA-N 448.470 2.874 0 1 IFAF CN(CCc1ccccn1)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(N(C)C)cc1 2356312271 LWHRKRHSHZKQFC-FBLLAGFSSA-N 435.616 2.762 0 1 IFAF COc1cc2c(cc1OC)[C@]13CCN(C)C=C4[C@H](C)OC[C@H]([C@@H]1N2C(C)=O)[C@H]4CC3=O 2356610478 MERDGTCHMHALDP-IQNTWTJRSA-N 426.513 2.520 0 1 IFAF COc1ccc(CN2CC[C@@H]3CC(=O)N([C@H](Cc4ccccc4)C(N)=O)CC[C@@H]3C2)cc1 2356856125 RXIZXZCJOQKFOL-CQOQZXRMSA-N 435.568 2.852 0 1 IFAF CC(C)(C)[C]1C=CC(=C2NC(CN3CCOCC3)=CC(CN3CCOCC3)=C2O)C=C1 2356870038 SDHVMQFFYODLQA-UHFFFAOYSA-N 426.581 2.951 0 1 IFAF N=C(N)c1ccc2[nH]c(-c3cccc(-c4cc(CNC(=O)CO)ccc4O)c3O)cc2c1 34804680 UTCMSRJLSDUEFC-UHFFFAOYSA-N 430.464 2.806 0 1 IFAF COC(=O)CN1[C@H]2CC[C@@H]1[C@H](C(=O)OC)[C@H](c1ccc(I)cc1)C2 36271220 LHGWXWFENXILDS-LJIGWXMPSA-N 443.281 2.574 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)OC[C@H]3CCCN3C)cs2)c1 82085809 AZRBJPBYKSXCJG-OAHLLOKOSA-N 433.530 2.537 0 1 IFAF Ic1ccc(CN[C@@H]2[C@@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3C3(OCCO3)[C@H]6[C@@H]52)cc1 169296542 RWAPBWHKJIEQJV-PLQVUKJCSA-N 435.305 2.880 0 1 IFAF O=C1[C@H]2[C@H]3CCC[C@@H](CC3)[C@@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 169303323 PDNABWPQIWNGPL-USNOLKROSA-N 445.995 2.844 0 1 IFAF Cc1nn(C)cc1[C@@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587579965 GBUYQYFNOCSQPV-ZJSXRUAMSA-N 435.480 2.623 0 1 IFAF COc1cnc2ccc(=O)n(CCN3CCN(C(=S)Nc4ccc(F)cc4)CC3)c2c1 653793889 JOPVXRYPAOOMDI-UHFFFAOYSA-N 441.532 2.559 0 1 IFAF COC[C@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)cc1 1772617556 BEQCCXANGRRZOT-HNNXBMFYSA-N 440.378 2.845 0 1 IFAF CC(C)(C)c1ncc(N2CCC(c3[nH]nc4c3[C@@](O)(C(F)(F)F)CC(=O)N4)CC2)cn1 1857544776 RQTLYWIKHQHKCF-LJQANCHMSA-N 438.454 2.973 0 1 IFAF Cn1c(C(=O)N[C@H]2Cc3ccccc3[C@@H]2NC(=O)c2c[nH]ccc2=N)cc2ccccc21 1857631406 WSPYOEVFMHNHCT-REWPJTCUSA-N 425.492 2.812 0 1 IFAF COc1nn(-c2cncc(N(C)C)c2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1 1911580144 KQBPDUUHJYKERD-UHFFFAOYSA-N 447.503 2.829 0 1 IFAF O=C(NCCCN1CCOCC1)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1 20724359 QFPBVWVGJLGESC-UHFFFAOYSA-N 440.949 2.500 0 3 IFAF COc1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N(C)Cc2ccccc2)c1 198838089 NTRDUQWNBZCWMO-GOTSBHOMSA-N 449.551 2.949 0 3 IFAF COCCCN(C(C)=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 2487604 VSDDHILBTAWSTO-UXHICEINSA-N 445.560 2.572 0 1 IFAF CCCCc1nn([C@H](C)C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832686 AXEIUUWKJNJHAE-OAHLLOKOSA-N 447.499 2.928 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82214511 KOOCZKFKIXSSHN-MDAGVLKTSA-N 430.545 2.567 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)C2CC2)Oc2ncc(C3=CCCC3)cc2C1=O 95701570 VYSZTMGQWVOUHX-XFQAVAEZSA-N 427.545 2.737 0 1 IFAF COc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)ccc1O[C@H]1CCOC1 141905363 LPRSGRSPCFWAHI-WBVHZDCISA-N 435.480 2.988 0 1 IFAF C[C@H](O)[C@@H](C)Nc1nc(Nc2ccc([S@](=N)(=O)CCO)cc2)ncc1Br 146791734 KJSJBGZSEZVHMS-PYCNNQBISA-N 444.355 2.562 0 1 IFAF O=C(Nc1ccc(N2CCC(C(=O)N3CCOCC3)CC2)cc1)N1Cc2ccncc2C1 167046837 LGWBBGBVOASMGN-UHFFFAOYSA-N 435.528 2.705 0 1 IFAF COc1c(OCCCCN(CCO)CCO)cc(O)c2c(=O)cc(-c3ccccc3)oc12 205961171 QWQDULIQJQIEKB-UHFFFAOYSA-N 443.496 2.620 0 1 IFAF O=S(=O)(Nc1nccs1)c1ccc2c(c1)OCCN2c1ccccc1[C@@H](O)CO 220243964 XOMLJUWIFVXBPX-KRWDZBQOSA-N 433.511 2.500 0 1 IFAF CCN1CCC[C@@H]1CNc1[nH]c(N2CCOCC2)nc(=O)c1-c1ccc2ccccc2n1 221555072 FBXXLGYLCDDZBQ-GOSISDBHSA-N 434.544 2.718 0 1 IFAF CCCCS(=O)(=O)N[C@@H](c1nc2cc(I)cnc2[nH]1)C(C)C 586933854 YVWGIHJEECZRSZ-GFCCVEGCSA-N 436.319 2.979 0 1 IFAF NS(=O)(=O)c1ccc2c(c1)[C@@]1(CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607180 KZARCOGSSYCRHK-SIKLNZKXSA-N 439.445 2.679 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2c(O)nc(=O)n(Cc3ccco3)c2N)N1 587760250 OJPQIQUTPMOVAL-ABKXIKBNSA-N 449.280 2.698 0 1 IFAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1CC1CCN(Cc2ccc(F)cc2)CC1 587947067 RJHJTANZRWPBJZ-UHFFFAOYSA-N 448.491 2.811 0 1 IFAF CC(C)(C)OC(=O)NCCOC[C@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962967454 NGJKNVKHPDGPOA-YJYMSZOUSA-N 434.867 2.974 0 1 IFAF Cc1cc2c(cc1O)[C@]1(CC(=O)[C@H](n3cncn3)[C@H](c3cccs3)C1)N[C@H](C(=O)O)C2 963487003 ARYFUCZDQABXEN-HBOMGNMWSA-N 438.509 2.536 0 1 IFAF CC(=O)C[C@]1(c2c(C)nn(-c3ccccc3)c2O)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963547212 AAENLXXSMWSEKW-CYFREDJKSA-N 435.480 2.722 0 1 IFAF CCc1nc(C)cn2nc(-c3cc(=O)n4cc(N5CCN6CCC[C@]6(C)C5)ccc4n3)cc12 1857599857 YTUBBAHINYIPEL-RUZDIDTESA-N 443.555 2.950 0 1 IFAF C=CC(=O)N1CCC[C@H](NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)C1 1857601938 VZNLHJNZOVNRFX-NSHDSACASA-N 436.299 2.876 0 1 IFAF CCc1cc(=O)oc2c3c(cc(OCC(=O)NCCCN4[CH]NC=C4)c12)OC(C)(C)CC3 2356807241 OFGUDFDUOVXRCL-UHFFFAOYSA-N 440.520 2.840 0 1 IFAF CC(=O)O[C@@H]1CC[C@]23C(=O)O[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@H]2[C@H]5CC[C@]3(O)C1 118913786 RPIVIODUUUOQDD-HZJZGVDTSA-N 444.524 2.835 0 3 IFAF in-vitro O=C(NCc1ccccc1)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1cc(F)cc(F)c1 198623508 WBRMKEMLQVGTFE-NHCUHLMSSA-N 441.478 2.877 0 3 IFAF COc1ccc(-c2noc(C)c2C(=O)NCCOCCO)cc1OCc1ccccc1 2484547 JEADMELINUVRBD-UHFFFAOYSA-N 426.469 2.976 0 1 IFAF COCc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2CCSCCCC(=O)O)c1 3972998 ORSJUPRAHPZYRL-XHTUOEPPSA-N 436.570 2.847 0 1 IFAF in-vitro COc1cccc(Cn2c(=O)c(-c3ccccc3)nc3cnc(N4CCN(C)CC4)nc32)c1 4238940 PRDFGMJLAZWUGM-UHFFFAOYSA-N 442.523 2.662 0 1 IFAF CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)N(CC)CC 27090740 HFYOGNGOLJYRDM-RTBURBONSA-N 433.549 2.660 0 1 IFAF CC(=O)Nc1ccc(-c2nnc(O)n3c(Br)c(Br)nc23)cc1 28013748 SJTOZAWOROCTBQ-UHFFFAOYSA-N 427.056 2.980 0 1 IFAF C=CC(C)(C)[C@]12Nc3c(O)cccc3[C@]1(O)C[C@H]1C(=O)O[C@@H](Cc3ccccc3)C(=O)N12 66031687 VMKCIRAJEVFSFR-PLSORDRCSA-N 434.492 2.683 0 1 IFAF biogenic CC(=O)N1CCN(c2ncc(C(=O)NCCc3cccc(F)c3)c(-c3ccccc3)n2)CC1 82133353 XWUQATIWPRSDJH-UHFFFAOYSA-N 447.514 2.924 0 1 IFAF CC(=O)N1CCC(Cn2c(C(C)(C)C)nc3cc(S(=O)(=O)CCCO)ccc32)CC1 82151597 ZXNXVLWQTMVGIP-UHFFFAOYSA-N 435.590 2.748 0 1 IFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO2 95688157 AQNXNBUYRLAZPE-XFQAVAEZSA-N 448.564 2.571 0 1 IFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C 95711515 RACODSLPTPSRLF-MRUHUIDDSA-N 436.549 2.823 0 1 IFAF Cn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCN(c4nc5ccccc5s4)CC3)cc21 101021649 HBFIVVFDNHGQKU-UHFFFAOYSA-N 435.509 2.755 0 1 IFAF C=Cc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCC3)cc1 206270134 FNGVMIINZIBOIU-ZXGKGEBGSA-N 430.928 2.577 0 1 IFAF NC1=N[C@](CF)(c2cc(NC(=O)c3ccc(Br)cn3)cnc2F)[C@H]2C[C@H]2O1 226082976 VWBHVOJKDZJIAQ-GDKCJGSASA-N 438.232 2.529 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)[C@H](C)O)cc1 586937295 LOCDBEQRHMEAQW-MGPLVRAMSA-N 429.420 2.991 0 1 IFAF COc1cc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2cc1OC 586941912 FZPFVEMUXKKOAS-UHFFFAOYSA-N 432.321 2.883 0 1 IFAF COC(=O)c1cc(Br)c2[nH]c(-c3sc(NS(C)(=O)=O)nc3C)nc2c1 586953980 VWRYSTWGJJNWLV-UHFFFAOYSA-N 445.320 2.915 0 1 IFAF CCOC(=O)c1nnn(C[C@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OCC 587517627 RHOKXAGOIUTKNQ-QHCPKHFHSA-N 441.484 2.934 0 1 IFAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1-c1ccnc2c1c(=O)n(C)c(=O)n2C 587866769 OWXYWFYYDVWKPI-UHFFFAOYSA-N 445.401 2.902 0 1 IFAF CC(=O)O[C@@H]1C(C)=CC[C@@H]2[C@](C)(CCC(C)=C3OC(=O)C[C@H]31)OC(=O)C(=O)[C@@]2(O)C(C)C 2356725279 CESQHLZQMYFGMZ-FGOODKDYSA-N 448.512 2.773 0 1 IFAF COC(=O)c1ccccc1-c1ccc(CNC(=O)C2(NC(=O)c3cncnc3)CC2)cc1 13681598 PFRCFLJPPNZTNJ-UHFFFAOYSA-N 430.464 2.509 0 1 IFAF Cc1cccc2c1Oc1cc(Cl)ccc1[C@H]2NC(=O)CCN1CCN(CCO)CC1 19365423 PLXNZYLEZNYLHB-JOCHJYFZSA-N 429.948 2.960 0 1 IFAF O=C(CN1CCCCC1)N1CCc2[nH]c(-c3cc4cc(Cl)ccc4[nH]c3=O)nc2C1 68267327 DSECKXAVNUIOCU-UHFFFAOYSA-N 425.920 2.942 0 1 IFAF COc1ncnc2[nH]cc(C(=O)c3c(F)ccc(NS(=O)(=O)c4cccnc4)c3F)c12 115197867 NMIWYJBIGBZKLE-UHFFFAOYSA-N 445.407 2.672 0 1 IFAF CC(C)Oc1cc2nc([C@@H](C)NS(=O)(=O)c3cnn(C)c3)[nH]c2cc1Br 586937906 HCLJBXWQGSSIHB-SNVBAGLBSA-N 442.339 2.886 0 1 IFAF COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@]1(c2ccc(C)cc2)CC(=O)c2cc(C)cc(N)c2O1 587401583 SQQWNTAAXVYCOZ-XUZZJYLKSA-N 435.480 2.875 0 1 IFAF COC(=O)C(=O)C[C@]1(c2cn(C)nc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587759478 UFJZDVSZZALVSD-GIGQVBGESA-N 438.297 2.540 0 1 IFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1csc(N2CCOCC2)n1 587869957 WCQCKURJRYJVGM-UHFFFAOYSA-N 439.419 2.954 0 1 IFAF O=C(O)C1=CN(C2CC2)c2cc(F)c(F)cc2[C@]12N[C@H](C(=O)O)Cc1cccc(F)c12 962924684 UQJVTLDIAHQLGL-JTSKRJEESA-N 430.382 2.897 0 1 IFAF CCOC(=O)[C@H](C(=O)c1ccc(OC)cc1)[C@@H](NC(C)=O)c1ccc(OC)c(OC)c1 1857618260 BNDANRUETKGXFE-SFTDATJTSA-N 429.469 2.952 0 1 IFAF c1cc(-c2ccc3c(c2)OCO3)nc(N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3NCC2CCCCC2)n1 2356860182 UCLGJYNPHWGLIV-NNLJWKLDSA-N 438.528 2.989 0 1 IFAF CCOC(=O)[C@]12Cc3c(cc(OC)c(OC)c3OC)[C@H]1N(C)C(=O)c1cc(OC)ccc12 95568827 UQNMWUWYGBTXAM-QPPBQGQZSA-N 441.480 2.905 0 3 IFAF Cc1nc(N)ccc1CNC(=O)Cn1c(C)cnc(NCC(C)(C)c2ccccc2)c1=O 13493130 YTDWOXUEZRXCIH-UHFFFAOYSA-N 434.544 2.543 0 1 IFAF O=c1ccc(Cl)nn1CCN1CCN(C[C@H](O)c2ccc(Cl)c(Cl)c2)CC1 26637080 MUMDNGAQWBHVJP-INIZCTEOSA-N 431.751 2.555 0 1 IFAF CN[C@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3ccc(C)o3)cc2)C1 40919004 RXJTYVLXDZYFPB-ICSRJNTNSA-N 431.558 2.619 0 1 IFAF CCC(=O)N1CC2(CN(Cc3cccnc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95864965 OPVOAWGGVFTBMC-OAQYLSRUSA-N 434.540 2.621 0 1 IFAF O=C(CN1CCOCC1)N1CC[C@@H]2[C@H]1c1cc(-c3ccccc3F)ccc1N[C@H]2CO 95878581 GQLWPIWMWJFYOF-OEOAZWSVSA-N 425.504 2.501 0 1 IFAF O=C(Nc1ccccc1F)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1 95893410 ISYNSUOGRFBGBH-VSKRKVRLSA-N 439.487 2.960 0 1 IFAF Cn1c(=O)ccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c21 117684069 NVMQZCJPKNUECR-UHFFFAOYSA-N 444.543 2.947 0 1 IFAF CC(=O)N[C@@H](CSCc1ccccc1)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1 586974955 ZCRHPLRDTJACDI-IBGZPJMESA-N 432.571 2.924 0 1 IFAF CCCCNS(=O)(=O)c1ccc2nc(CNC(=O)[C@@H](C)Oc3ccccc3)[nH]c2c1 587225217 NQTNUPSUWSSNCN-OAHLLOKOSA-N 430.530 2.725 0 1 IFAF CCOc1ccc(-c2nn(-c3ccc(C(N)=O)nn3)c(=O)c3ccccc23)cc1OCC 587668867 HHJPIZFHAHJONC-UHFFFAOYSA-N 431.452 2.739 0 1 IFAF C[C@@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@H]4C[C@@H]3CO4)n2)C1 653665378 KFPXMNAVNHHASM-VFGMZZLHSA-N 436.438 2.638 0 1 IFAF O=C(CN1CCC(O)CC1)N1N=C(c2cc3ccccc3oc2=O)C[C@H]1c1ccccc1 653721484 LZSURFBYNUYTDS-QFIPXVFZSA-N 431.492 2.927 0 1 IFAF O=c1c2nnnn2c2cnc(Nc3ccc(N4CCSCC4)cc3)nc2n1C1CCCC1 1857597801 YYACTSLBXDIOKM-UHFFFAOYSA-N 449.544 2.641 0 1 IFAF COc1ccc(C(=O)[C@@H]2CO[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2CO)cc1OC 2356583543 WZJHOKWDMKAFDJ-DMPWYTOCSA-N 432.469 2.909 0 1 IFAF C[C@@]1(CO)[C@H]2Cc3sc(=N)[nH]c3[C@H](CC(=O)Nc3cccc(O)c3)[C@@]2(C)CC[C@H]1O 2356811571 BPNZZHDNXIVLAP-INMDSIMCSA-N 431.558 2.706 0 1 IFAF COc1cc([C@@H](c2ccc3c(c2)OCO3)N2C(=O)CC[C@@H]2C(=O)O)cc(OC)c1OC 1645038 WCESIUPIBSZELE-JLTOFOAXSA-N 429.425 2.606 0 1 IFAF COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n(C)c3ccccc13)C2=O 13744341 MQAMJBWHBAKNTI-UHFFFAOYSA-N 442.493 2.852 0 1 IFAF CC(C)N1C(=O)c2ccccc2[C@H](NC(=O)[C@H](C)NC(=O)CC2CCCCC2)C(=O)N1C 27109073 JLQLEAFPUREBCN-KKSFZXQISA-N 442.560 2.557 0 1 IFAF COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2sccc2Cl)C(=O)O)cc1 29127934 CKVRPDLELYWMQI-AWEZNQCLSA-N 447.900 2.597 0 1 IFAF NC(=O)c1ccc2c(c1O)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1c([nH]c2ccccc12)C3 40896649 SYDFANRJNFCVKV-GDKKVTFASA-N 443.547 2.781 0 1 IFAF COC(=O)c1sccc1S(=O)(=O)N1c2cc(F)ccc2NC(=O)[C@H]1CCSC 40952673 ANKYSSKFBWJNPZ-GFCCVEGCSA-N 444.531 2.943 0 1 IFAF O=C([C@@H]1CN(CC(F)(F)F)CCO1)N1CC[C@@](O)(c2ccccc2)[C@@H]2CCCC[C@@H]21 71316971 OQRATWGXJJYXEM-XODKDNOYSA-N 426.479 2.928 0 1 IFAF CCCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)[C@H](c1ccccc1)CN2 82224406 GBQMHOYOWGZBFJ-IBGZPJMESA-N 434.496 2.834 0 1 IFAF O[C@](Cc1cn(Cc2ccc(Cl)cc2)nn1)(Cn1cncn1)c1ccc(F)cc1F 84617293 SBPXEIBUHONPIJ-HXUWFJFHSA-N 430.846 2.980 0 1 IFAF CCS(=O)(=O)N[C@H]1CC[C@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@H]1CO 95675133 DNFBTYFNFJSDKD-HKBOAZHASA-N 432.542 2.530 0 1 IFAF NS(=O)(=O)c1ccc(-n2nc(C(=O)NCc3ccccc3)nc2-c2ccccc2)cc1 169353221 VPQXDAWTQZSNTK-UHFFFAOYSA-N 433.493 2.512 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-c2ncccn2)c1 205648487 RHBCBAZYIYZIMR-HXUWFJFHSA-N 426.480 2.808 0 1 IFAF CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O 238730896 OASOZYQSSVWTER-ABUYPPPMSA-N 440.577 2.921 0 1 IFAF CCOC(=O)C[C@]1(c2ccc(S(=O)(=O)N(C)C)cc2)CC(=O)c2cc(C)cc(N)c2O1 587408077 DQSVWIJEVSTMKA-QFIPXVFZSA-N 446.525 2.641 0 1 IFAF COC(=O)c1n[nH]c(-n2cccc2[C@H]2N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587755140 OJASGCWGEIQHDV-PSLIRLAXSA-N 434.269 2.907 0 1 IFAF COc1c(CN2CC[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 19796121 FKSGEKIXJAJHJF-ORAYPTAESA-N 429.492 2.756 0 3 IFAF biogenic,in-man CCOc1ccc([C@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCOCCO)cc1 4152120 FUDDCDONMLNNPU-JTHBVZDNSA-N 442.512 2.701 0 1 IFAF COc1ccc2c(c1)C[C@H](C(=O)NCCCN1CCN(c3ccccc3F)CC1)CO2 8610504 MYDDKOVLWKFJKA-IBGZPJMESA-N 427.520 2.714 0 1 IFAF CC(C)(O)[C@H]1SCN(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O 13759394 XKVRLBCGIKZDIN-SFHVURJKSA-N 434.631 2.871 0 1 IFAF CCCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3OC)n2C)n(CCC)c1=O 13827017 WZBXVSZNWRBPGC-ZRDIBKRKSA-N 442.516 2.913 0 1 IFAF COc1ccc(C(=O)OC[C@H]2[C@H](O)CO[C@@H]2c2cc(OC)c(OC)c(OC)c2)cc1OC 14585264 JPTCYNOREVRAKD-GCKMJXCFSA-N 448.468 2.635 0 1 IFAF CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O 29399893 PMOSFSDURALSCQ-PMACEKPBSA-N 425.529 2.677 0 1 IFAF NC(=O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5ncccn5)n4n3)cc2)CC1 82152476 HENGJELRUQAYJK-UHFFFAOYSA-N 428.500 2.595 0 1 IFAF O=S(=O)(NC[C@@H]1CCCN(Cc2cccc(OCCO)c2)C1)c1ccc(Cl)cc1 95784670 XSQWIKUFELFCBL-SFHVURJKSA-N 438.977 2.902 0 1 IFAF CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21 95891953 BPZMSPNAHXLDCN-DSKINZAPSA-N 438.480 2.723 0 1 IFAF Cc1cn(C2=NCC(=O)N3CCc4c(I)cccc4C3=C2)c(C)n1 149269302 FGHLZANGDTXCLO-UHFFFAOYSA-N 432.265 2.791 0 1 IFAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCOCC1 169697015 NNECCFXSSVWBTA-TYKWCNGQSA-N 442.604 2.630 0 1 IFAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)N1C1CCCCC1)[C@H]1[C@H]2C(=O)N(C4CCCCC4)C(=O)[C@@H]2[C@H]31 195446343 KSOCXRSCFJVURG-IIPSAPQISA-N 436.552 2.916 0 1 IFAF CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)CCCC3)cc1 214189368 MSUCWDRRTZAFOI-HFBCXCLPSA-N 446.971 2.887 0 1 IFAF C[C@]1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1=O 473083683 CXCPAGXXMATBFX-HSZRJFAPSA-N 425.916 2.705 0 1 IFAF CC(C)C[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N[C@@H]1C[C@@]2(C)CC[C@H]1C2(C)C 473134986 DPOMCPGADCDXDE-GIFQPEHOSA-N 438.613 2.614 0 1 IFAF Cc1cncc2nc(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)[nH]c12 586944421 QKCUBIVKGLVVNL-UHFFFAOYSA-N 447.948 2.878 0 1 IFAF COc1ccc(/C=C\Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(OC)c1 587929046 KZFXYYPJRVARSK-ARJAWSKDSA-N 443.525 2.857 0 1 IFAF COc1cnc2ccc(=O)n(CCN3CCN(C(=O)Nc4ccc(Cl)cc4)CC3)c2c1 653811038 ZPEZLPJGHTVKPP-UHFFFAOYSA-N 441.919 2.908 0 1 IFAF O=C(c1cc(-c2ccccc2)[nH]n1)N1CC[C@@H]2C=C(S(=O)(=O)Nc3ncccn3)C=C[C@@H]21 1772602596 NZCBZLXDFDDAAE-UZLBHIALSA-N 448.508 2.593 0 1 IFAF C[C@@H]1CN(c2ccc(F)cc2)CCN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1 1857616097 UQLNFMWULDICJZ-QGZVFWFLSA-N 447.532 2.770 0 1 IFAF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)[C@H](OC(C)=O)[C@H](O)[C@@H]3[C@H](C)c4ccoc4C[C@H]3[C@]12C 2356506835 QLAJOCWFNJFMSZ-ASKQONRNSA-N 434.529 2.967 0 1 IFAF Cc1cc(CNC(=O)C[C@@H]2C(=O)NCCN2CC(c2ccccc2)c2ccccc2)on1 59796166 WNXLWPJFYKCXRM-HSZRJFAPSA-N 432.524 2.622 0 3 IFAF O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3cccnc3)c21 6140628 LOJYOYFEPHJVFS-UHFFFAOYSA-N 436.331 2.622 0 1 IFAF Cc1ccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)cc1 8593541 KRZSGSKQIUBMTF-UHFFFAOYSA-N 443.459 2.887 0 1 IFAF CCCn1c(=O)c2[nH]c(/C=C/c3cc(OC)c(OC)c(OC)c3)nc2n(CCC)c1=O 12405390 WTWPCLLAFIHNPC-CMDGGOBGSA-N 428.489 2.903 0 1 IFAF CC(C)Cn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)c(F)cc(CCCN(C)C)c21 45258143 YHLNHQYFWQHMDO-UHFFFAOYSA-N 438.440 2.971 0 1 IFAF COc1ccc(S(=O)(=O)N2CCS[C@@H]2C(=O)NC2C3CC4CC(C3)CC2C4)cc1 66258889 PLOHHELARDKNLH-VZINHPKJSA-N 436.599 2.700 0 1 IFAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 95871468 RZDAJEOWHOVTSN-JENIJYKNSA-N 448.292 2.791 0 1 IFAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cc4ncccn4n3)c2)c2cncnc21 169707954 PVWRGGNXSUPOPZ-UHFFFAOYSA-N 426.440 2.933 0 1 IFAF CCOC(=O)CN(C)c1ncc([C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587569496 GDIZFMKIKSXFTG-UGKGYDQZSA-N 435.436 2.884 0 1 IFAF C[C@]1(n2cc([C@H]3Oc4ccccc4C(=O)[C@@H]3C(=O)c3ccco3)cn2)CCS(=O)(=O)C1 587612022 ILILQPZRZNKZTR-QIJUGHKUSA-N 440.477 2.825 0 1 IFAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2cccc(S(=O)(=O)N3CCNCC3)c2)N1 962955405 SDQNFCHMYVYQAF-MHECFPHRSA-N 438.597 2.950 0 1 IFAF COc1ccc(-c2cccn2C)cc1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1857638271 IHDDHGODZLFIPZ-ACESQOTJSA-N 445.468 2.567 0 1 IFAF COc1ccccc1[C@H]1c2c(nc3c(c2N)CCCC3)-n2c(=O)c3ccccc3c(=O)n21 1857758059 TWHPNYFELJDTTN-QFIPXVFZSA-N 426.476 2.968 0 1 IFAF CN1C[C@@H](NCc2nccs2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356301991 JKCUQQCUFIGHOH-YJBOKZPZSA-N 436.528 2.845 0 1 IFAF C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1 13478918 QJTTZEMRSNNKTB-QZSBBSRZSA-N 436.512 2.507 0 3 IFAF N=C(N)c1cccc(CNC(=O)c2cc3c(O)cccc3n2Cc2cccc(C(=N)N)c2)c1 2007314 MTIISILSXHNZMT-UHFFFAOYSA-N 440.507 2.893 0 1 IFAF COc1ccccc1[C@@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCC(C)(C)CO 4046309 JFNFVUPFUNOWTP-UNMCSNQZSA-N 425.529 2.988 0 1 IFAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCOCCO)cc1 4152117 FUDDCDONMLNNPU-GGAORHGYSA-N 442.512 2.701 0 1 IFAF Cc1cn([C@H]2C=C[C@H](CO[P@@]3(=O)OCc4cc(Cl)ccc4O3)O2)c(=O)[nH]c1=O 25991631 RVLRBHLDPAIIAN-ZUUYNELLSA-N 426.749 2.686 0 1 IFAF C[C@@H]1CN(S(=O)(=O)c2ccccc2)CCN1Cc1cc(Cl)ccc1OCC(=O)O 35849719 KQVTZYFUHDWJOQ-OAHLLOKOSA-N 438.933 2.698 0 1 IFAF COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(OC4CCCC4)cc3)NC(=O)NC1=O)C2 58583463 NIDIGSMSQOBKBC-DEOSSOPVSA-N 435.480 2.707 0 1 IFAF Cc1ccc2c(-c3cnc4[nH]cc(C(=O)NC(C)(C)CO)c4n3)nn(CCCN(C)C)c2c1 95604669 YVQSMIMOPKDASQ-UHFFFAOYSA-N 449.559 2.735 0 1 IFAF CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H]1C 95667598 IYBONAPYVNZMDF-QYWGDWMGSA-N 448.564 2.571 0 1 IFAF O=C(c1ccccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO 95868838 UQDDCKCWCGNADH-AOHZBQACSA-N 431.467 2.699 0 1 IFAF COc1ccc(-n2c(SCc3cc(=O)n4ccccc4n3)nc3nncc-3c2O)cc1 103976217 GUWPDLFGLSOQHU-UHFFFAOYSA-N 432.465 2.782 0 1 IFAF CN(C(=O)c1cnn(C)c1C(=O)NCCc1nc(-c2ccccc2)cn1C)C1CCCC1 144088306 RKFVKVGSEIFKMV-UHFFFAOYSA-N 434.544 2.808 0 1 IFAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(Br)cc1F 221676886 YTKUKOMQKYDZGC-JOAULVNJSA-N 444.236 2.791 0 1 IFAF COc1cc2c3c(c1)O[C@@H](c1c(N4CCSCC4)nc4ccccn4c1=O)[C@@H](C2)C3=O 587449978 CSJDKZKTBJFBJO-YCRPNKLZSA-N 435.505 2.745 0 1 IFAF O=C1Oc2cc(O)ccc2C(=O)[C@@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1 587564056 YDCADRRHCMZJOW-HKUYNNGSSA-N 443.415 2.886 0 1 IFAF CCOC(=O)c1c[nH]c2ccc([C@@]3(C)N[C@H](C(=O)O)Cc4cc(C)c(O)cc43)cc2c1=O 963548344 FGTZOMDDPSEODJ-YADARESESA-N 436.464 2.581 0 1 IFAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2cc(F)cc(F)c2)C1 1772569788 HXUZVSGUUCSPRU-GFCCVEGCSA-N 431.443 2.986 0 1 IFAF CN(C)c1ccc(-c2nc3ccn(CCN4CCOCC4)c(=O)n3c2NC(C)(C)C)cc1 1857560422 JZTYTZUSJZINDY-UHFFFAOYSA-N 438.576 2.772 0 1 IFAF COc1ccc2cc([C@H](C)C(=O)NCCOc3ccc(S(N)(=O)=O)cc3)ccc2c1 1857641816 PXTIXWMAPRZGGO-HNNXBMFYSA-N 428.510 2.795 0 1 IFAF CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4cccc(N5CCOCC5)c4)c(C)nc23)C1 1911575153 AIBQBESRCOODHO-HXUWFJFHSA-N 434.544 2.565 0 1 IFAF CCOC(=O)Cn1nnc(-c2cc(CC)c(O)cc2O)c1-c1cccc(S(C)(=O)=O)c1 1911585789 RETVESQAKYGCHD-UHFFFAOYSA-N 445.497 2.552 0 1 IFAF COC(=O)[C@H](Cc1ccc2c(c1)OCO2)[C@@H](Cc1cc(OC)c2c(c1)OCO2)C(=O)OC 15268414 KTVCMDZMYIVGEN-HZPDHXFCSA-N 444.436 2.516 0 1 IFAF biogenic Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C\[C@@H](C)COC(=O)C/C=C/[C@@H]2C)cc1 34148754 QJWFFIANGJIMFM-UAEINWTKSA-N 435.542 2.907 0 1 IFAF COc1ccccc1N1CCN(CCCN2C(=O)[C@@H]3Nc4ccccc4[C@@H]3N(C)C2=O)CC1 40980211 LOPOWGDCEGLSLV-PKTZIBPZSA-N 449.555 2.637 0 1 IFAF O=C(NCC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CCc1ccccc1 95881323 HSTGCWABCVOSIL-KUSCKROYSA-N 449.595 2.751 0 1 IFAF Cc1c(Cc2ccccc2S(=O)(=O)c2ccccc2)c2c(n1CC(=O)O)CCNC2=O 205449015 YCWLFLYOMFXNRF-UHFFFAOYSA-N 438.505 2.591 0 1 IFAF COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1cc(F)ccc1F 1857656525 FKSMCAMGSCQLDD-UHFFFAOYSA-N 444.419 2.844 0 1 IFAF CCOP(=O)(CCCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)OCC 1857766791 FNWCZUFYCSEDJB-ZDUSSCGKSA-N 428.513 2.620 0 1 IFAF O=C(NC1CCCCC1)c1nnc2n1CCN(C(=O)c1cccc(OC(F)(F)F)c1)C2 205230396 AXRRENXSNCPJFX-UHFFFAOYSA-N 437.422 2.895 0 3 IFAF Cn1c(=O)c(Cc2ccc(C(=N)N)cc2)nc2cc(C(C)(C)C(=O)N3CCCC3)ccc21 1483781 NSRPFWUFZRMLQX-UHFFFAOYSA-N 431.540 2.708 0 1 IFAF CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 2487230 PRTGGSASDUQQDC-LJQANCHMSA-N 433.549 2.564 0 1 IFAF CC(C)[C@@H](NC(=O)[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)O 27658035 CWDRFKNQJRTHQB-DOIPELPJSA-N 440.496 2.517 0 1 IFAF CC(C)C[C@H](CSCC(=O)O)NC(=O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1 28018675 KRIKXFUPXOJMHX-SJORKVTESA-N 436.530 2.663 0 1 IFAF COc1cc(/C=C2\CCCN3C2=NOC[C@@H]3CN2CCOCC2)ccc1-n1cnc(C)c1 95573951 PXTKGOXMNWSPGV-HNLWVNFGSA-N 437.544 2.713 0 1 IFAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(F)cc1 95796937 CVUNABHMWBLLPR-UXPWSPDFSA-N 433.455 2.701 0 1 IFAF O=C1CN(S(=O)(=O)c2ccccc2)C[C@@H]2[C@H](c3ccc(C4=CCCC4)cc3)[C@@H](CO)N12 95797888 BHEGRATUMOHSRD-AKFKNWHVSA-N 438.549 2.614 0 1 IFAF O=C(Nc1ccccc1F)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1 95893568 ISYNSUOGRFBGBH-FDFHNCONSA-N 439.487 2.960 0 1 IFAF CNc1nc2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@](C)(=N)=O)CC2)n1 100630866 JESNSKPPMWEWAT-JKGBWWFKSA-N 441.561 2.748 0 1 IFAF COc1ccc(OCC(=O)Nc2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)cc1 139300395 PTZORIUDBSTDLU-UHFFFAOYSA-N 438.459 2.884 0 1 IFAF O=C(COC(=O)[C@H]1C[C@H]2C=C[C@@H]1C2)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 169295517 QXNIAWXOIMCJBX-QKLQHJQFSA-N 432.542 2.945 0 1 IFAF CC(C)(C)[C@H]1COC(=O)CC/C=C/C[C@@H](CC(=O)N[C@H](CO)Cc2ccccc2)C(=O)N1 169355050 DSQBGMXEIQOKRF-UJSDAUJYSA-N 444.572 2.527 0 1 IFAF O=C1[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C(=O)N1OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 195128306 SDJKZQGULMYBGL-LTDCPUDJSA-N 435.446 2.566 0 1 IFAF Cc1ccc(C(=O)N2C[C@H](C)OC[C@H]2Cc2cccc(-n3nccn3)c2)c(-n2nccn2)c1 205664843 XDAZJJGYLDZHNW-GHTZIAJQSA-N 443.511 2.629 0 1 IFAF c1cc(N2CCCNCC2)nc(-n2ncc3cnc(-c4cncc(C5COC5)c4)cc32)c1 216475713 ACVVOPWTQGINNG-UHFFFAOYSA-N 427.512 2.791 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@@H]2O)N(C(=O)c2cc(OC)ccc2OC)C1 299886243 WWDKPRXENPSRHG-PMXSJFBMSA-N 448.560 2.523 0 1 IFAF CN1CCN(c2ccc3nc(CCC(=O)c4ccc(S(C)(=O)=O)cc4)[nH]c3c2)CC1 586925909 KVXGPOZZBRDEID-UHFFFAOYSA-N 426.542 2.534 0 1 IFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cncc(Br)c3[nH]2)c1 587229771 BWWRTXQALKFKHF-UHFFFAOYSA-N 446.305 2.668 0 1 IFAF COC(=O)C1=C(CN2CCOCC2)N=C(c2ncccc2C)N[C@]1(C)c1ccc(F)cc1 1857546578 RWARUPYPSQYMGH-XMMPIXPASA-N 438.503 2.554 0 1 IFAF Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2cc(OCc3ccccc3)ccc2oc1=O 1911584424 RFWDMTUNUIIEGP-UHFFFAOYSA-N 446.459 2.978 0 1 IFAF COC(=O)C[C@@H]1OC(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@]3(C)Oc4cc(C)oc(=O)c4C[C@@H]3[C@@]12C 2356325491 XZUBQSJKQPRBGE-KTAYYQLASA-N 448.512 2.956 0 1 IFAF O=C(O)C1=C[C@H](O)[C@H](O)[C@H](Oc2c(-c3ccccc3)cc(O)c(-c3ccccc3)c2O)O1 2356438858 VRZBVQFMJSCRPH-REIDKSKDSA-N 436.416 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O=C(O)CNC(=O)[C@@H]1CS[C@H](c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)N1 1772601273 FGOUKGYRKDDNNS-SUMWQHHRSA-N 427.404 2.797 0 1 IFAF CC(C)CCC[C@H](C)CCOc1cccc(=NCC(P(=O)(O)O)P(=O)(O)O)[nH]1 1857619388 XSPYFECBVOCSDS-AWEZNQCLSA-N 438.398 2.828 0 1 IFAF C[C@@H](NC(=O)CCC(=O)O)C(=O)S[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26575774 KRWSUFKNDYYCTG-RDTXWAMCSA-N 429.494 2.979 0 1 IFAF CN(c1ccccc1)c1cc(NCc2ccccc2)c(S(=O)(=O)O)cc1S(N)(=O)=O 39298598 MXKQAWHHYMXQFI-UHFFFAOYSA-N 447.538 2.961 0 1 IFAF COc1ccc(Oc2nc(NCc3cc(OC)cc(OC)c3)nc(N(C)CCO)n2)cc1 82066483 KUBMMXPDPINGRR-UHFFFAOYSA-N 441.488 2.730 0 1 IFAF C[C@H]1CN(Cc2ccc(NS(=O)(=O)c3ccc(N4CCCCC4)nc3)cc2)CCN1 95598501 LRFZHQJZDRLBGA-SFHVURJKSA-N 429.590 2.666 0 1 IFAF COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 95715759 YQTCIELABCKZDG-JLHGSKIFSA-N 448.585 2.692 0 1 IFAF O=C(c1ccc(C(=O)N2CCC([C@H]3CCCN3)CC2)cc1)N1CCC([C@H]2CCCN2)CC1 96284337 HTEPOQOWHCXEIX-DNQXCXABSA-N 438.616 2.895 0 1 IFAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3cccc(C(=O)O)c3)C(C)(C)C2=O)cn1 116675704 LOCAIAXFQMVFAI-UHFFFAOYSA-N 437.456 2.982 0 1 IFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(F)cc(F)c4[nH]3)c2c1)N1CCOCC1 586961443 RMENOOFZIZIXCJ-UHFFFAOYSA-N 446.435 2.783 0 1 IFAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587532714 SCALYQUGIIJPBB-GMAHTHKFSA-N 441.505 2.602 0 1 IFAF CCOC(=O)CN(C)c1ncc([C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587569487 GDIZFMKIKSXFTG-DENIHFKCSA-N 435.436 2.884 0 1 IFAF COc1nc(N)nc(N2CCCC2)c1[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587596212 RIMJBQMQSPONBZ-OXJNMPFZSA-N 434.452 3.076 0 1 IFAF Cc1nc(O)c(C(=O)O)cc1[C@@]1(C)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962694474 HJICCFPNZJQLKP-RDTXWAMCSA-N 428.338 2.814 0 1 IFAF COCCCNC(=O)C1=C(N)Oc2ccccc2[C@]12c1c(F)cccc1C[C@@H]1CCCN12 963110886 VYBRLAUUJYSRLF-GKVSMKOHSA-N 437.515 2.805 0 1 IFAF N=c1cc(C(F)F)c(-c2nc(N3[C@H]4CC[C@H]3COC4)cc(N3[C@H]4CC[C@H]3COC4)n2)c[nH]1 1857649698 XAHVLNVFXWQAON-AJNGGQMLSA-N 444.486 2.624 0 1 IFAF COc1ccccc1CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 6577508 SJDJIADQWDSXPC-SFHVURJKSA-N 425.510 2.713 0 3 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)Cc2ccccc2OC)C1 4545999 SQMOSQDHNHGLCX-PWRODBHTSA-N 434.577 2.547 0 1 IFAF COc1ccc(C[C@]2(OC(C)=O)C(=O)OC[C@@H]2Cc2ccc3c(c2)OCO3)cc1OC 15265690 AJJJAWBHPZAOKJ-GAJHUEQPSA-N 428.437 2.693 0 1 IFAF biogenic O=C(c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12)N1CCOCC1 40392256 CXKBBHHWTVXIFW-UHFFFAOYSA-N 435.415 2.588 0 1 IFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cc(OC)ccc2OC)C1 82200225 WWDKPRXENPSRHG-NRDMVMEKSA-N 448.560 2.523 0 1 IFAF O=C(CN1CCOCC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21 95878580 GQLWPIWMWJFYOF-RVSNTGDXSA-N 425.504 2.501 0 1 IFAF CC(C)Oc1ccc(NC(=O)[C@@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2cn(C)cn2)C3)cc1 101283304 QSCFUZBKDKOVCC-IPELMVKDSA-N 432.546 2.635 0 1 IFAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@H]2[C@H]1C)N1CC[C@H]3[C@]41/C=C/C=C/C=C/CO 101994798 YLAGUKSDJBZKIZ-DEQAIAOBSA-N 439.508 2.560 0 1 IFAF CC[C@@H](NC(=O)c1cc(C(=O)N(C)CC(=O)OC(C)C)n2c1COCC2)c1ccccc1 143877568 QXENVNGJYNCVCK-LJQANCHMSA-N 441.528 2.923 0 1 IFAF O=C1N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C23[C@H]4CC[C@@H](C4)C12[C@H]1CC[C@H]3C1 253975559 OSVVGECYSBZWFD-PHSJNSSDSA-N 449.599 2.580 0 1 IFAF NS(=O)(=O)c1ccc2nc(/C=C\c3cccc(I)c3)[nH]c2c1 587184446 TYNYVKFDFGVWBD-DAXSKMNVSA-N 425.251 2.985 0 1 IFAF CCCCNS(=O)(=O)c1ccc2nc([C@@H]3CCCC[C@H]3C(=O)NCCOC)[nH]c2c1 587230814 MUPCHGOQRSYGFL-IAGOWNOFSA-N 436.578 2.678 0 1 IFAF O=C1Oc2c(O)cccc2C(=O)[C@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1 587563026 OUWRRTGOFRFMBY-FUHWJXTLSA-N 443.415 2.886 0 1 IFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@H](c2c(O)nc(=O)n(Cc3ccco3)c2N)N1 587756311 DANKEJDAMJVAFC-XXFAHNHDSA-N 449.280 2.698 0 1 IFAF COCCn1ncc(-n2nc(-c3ccc(C(F)(F)F)nc3)cc2OC)c(Cl)c1=O 587867655 BSSPXPNJMYXGBO-UHFFFAOYSA-N 429.786 2.818 0 1 IFAF CCCN1C=C(C(=O)O)[C@@]2(NCCc3ccc(C(=O)N(C)C)cc32)c2cc(OC)ccc21 962930542 LTWWKYNEMHHKRT-VWLOTQADSA-N 435.524 2.985 0 1 IFAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2cnc3ccccc3n2)C1 1772587513 UBHPYPLWXJWXMI-AWEZNQCLSA-N 447.499 2.651 0 1 IFAF O=c1c2nncn2c2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1C1CCCC1 1857552212 OUEDCBBIDICKOT-UHFFFAOYSA-N 432.488 2.530 0 1 IFAF COc1ccc(CNC(=O)[C@H]2CCC[C@@H](NCc3c(C)noc3C)CN(C)C(=O)C2)cc1 2356336367 JWTAJAJSQLGYBE-VQTJNVASSA-N 442.560 2.723 0 1 IFAF CC(=CC=C[C@H](C)C[C@]1(C)O[C@H](C)[C@H](O)[C@H](C)[C@@H]1O)[C@@H]1O[C@H](CC(=O)O)C[C@@H](O)[C@@H]1C 2356806938 WAZQUIGPZRLPLC-SNOPXZDSSA-N 440.577 2.680 0 1 IFAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)O 13833779 UNCOFUQMWOIDMS-UXHICEINSA-N 440.496 2.709 0 1 IFAF CC(=O)Nc1ccc(Sc2ccc(N3C[C@H](CNC(=S)NN)OC3=O)cc2F)cc1 28372781 AGSHQFAPVYPRHQ-AWEZNQCLSA-N 449.533 2.598 0 1 IFAF O=c1[nH]c2cccc(N3CCN(CCOc4cccc5[nH]c(C(F)(F)F)nc45)CC3)c2[nH]1 40836603 GJBKSEISTOFDSM-UHFFFAOYSA-N 446.433 2.952 0 1 IFAF CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(=O)[nH]c2)c2ccc(F)cc2)cc1 43064015 MZFCKIHKZFJAOJ-FQEVSTJZSA-N 428.485 2.870 0 1 IFAF C[C@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1 73166524 YAYPZOSESAPDFR-VHRBIJSZSA-N 428.860 2.705 0 1 IFAF CCc1[nH]c2nc(Oc3cnc4ccc[n+]([O-])c4c3)nc(N3CC[C@@H](N)C3)c2c1Cl 95585910 SJVZFHRYAWPLGI-LLVKDONJSA-N 425.880 2.685 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95688435 HCBZRBWAINIAIP-XFQAVAEZSA-N 433.549 2.778 0 1 IFAF C[C@@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1 114106497 HEPQFXHMADPWQG-CYBMUJFWSA-N 439.472 2.849 0 1 IFAF Cc1noc(-c2ccccc2C(=O)N2C[C@@H]3CN(c4nc(C)c5c(n4)CCC5)C[C@H]3C2)n1 116824468 KWUIJSNANKEMLK-IAGOWNOFSA-N 430.512 2.841 0 1 IFAF C[C@]1(c2ccc(S(N)(=O)=O)cc2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O 138767284 IHGLCRWOZBKKCZ-GOSISDBHSA-N 444.292 2.801 0 1 IFAF CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(OC)c4)c3)nc2n(CCC)c1=O 144855454 DDFDJFWYCHFQOC-UHFFFAOYSA-N 446.511 2.630 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3[C@H]3C[C@H]32)CC1 195181807 YNJVCNKZQNAPMV-ZEQQQVMLSA-N 435.568 2.651 0 1 IFAF Cc1coc([C@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)C2(C)COC2)c1 207353606 PCXDKTNTSYUMHN-NRFANRHFSA-N 439.468 2.525 0 1 IFAF C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@H]12 261127324 KLPPCDHCQOJYKU-CSLDSYHLSA-N 437.584 2.825 0 1 IFAF CCOC(=O)Cc1ccc2nc(CNS(=O)(=O)c3ccc(F)c(F)c3F)[nH]c2c1 587134339 ODCSPUFGPFWARB-UHFFFAOYSA-N 427.404 2.564 0 1 IFAF COC(=O)C1CCN(C(=O)C[C@@]2(C)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)CC1 587579879 ALXYSPHFQASGDP-HYBUGGRVSA-N 439.464 2.914 0 1 IFAF CCOC(=O)C1=CN(C2CC2)C(=O)C[C@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587592644 IHCUGQABMCOQJZ-RDPSFJRHSA-N 435.432 2.934 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOc3ccc(S(N)(=O)=O)cc32)N1 587842935 WYCQIGBWCZUCHR-MGNBDDOMSA-N 441.322 2.796 0 1 IFAF COC(=O)[C@H]1[C@](C)([C@@H](CC(=O)O)C(=O)OC)CC[C@H]2C(=O)O[C@H](c3ccoc3)C[C@]12C 1772603977 PWOAPAYAZIUOOU-PFECHYNCSA-N 436.457 2.743 0 1 IFAF COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1cc(F)cc(F)c1 1857775000 ACSAZDYAONWBPF-UHFFFAOYSA-N 444.419 2.844 0 1 IFAF COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@H]3CNC(=O)c2ccccc2)CC1 2356298134 WDCFQFQEUQRNFB-VXNXHJTFSA-N 448.611 2.958 0 1 IFAF COC(=O)N1[C@@H]2[C@H](C[C@@]1(C)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1 1639339 LHLBHWPRGUKPKV-MMOPVJDHSA-N 430.482 2.709 0 1 IFAF COc1cc(CCC(=O)C[C@@H](CCc2ccc(O)c(OC)c2)S(=O)(=O)O)ccc1O 13377955 MWOFQBPRQXZTQC-QGZVFWFLSA-N 438.498 2.896 0 1 IFAF biogenic,in-vitro COc1cc(CN2CCc3nnc(CNC(=O)c4cccc(F)c4)n3CC2)ccc1F 23129880 ATHNZHYRFMXYCE-UHFFFAOYSA-N 427.455 2.553 0 1 IFAF O=C(O)CCC(=O)N1CC[C@H]2[C@@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1 25229305 BXWKDOYLYAWZLZ-QFBILLFUSA-N 445.472 2.690 0 1 IFAF biogenic COc1cc([C@@H]2c3[nH]c4ccccc4c3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(OC)c1O 28252507 KBWONIAAZHWKLL-NPPFBWRTSA-N 447.491 2.738 0 1 IFAF Cc1nonc1C(=O)N[C@@H]1CCCc2c1cnn2-c1ccc(NC(=O)C(F)(F)F)cc1 45245246 APBPQHDQKUSHHL-CQSZACIVSA-N 434.378 2.872 0 1 IFAF CN(C)Cc1nc2c(sc3ccc(-c4ccc(OC[C@@H](O)CO)cc4)cc32)c(=O)[nH]1 45289957 FDCZCIGFGKWALA-HNNXBMFYSA-N 425.510 2.598 0 1 IFAF O=C1Nc2ccc(S(=O)(=O)NCCCCC(F)(F)P(=O)(O)O)c3cccc1c23 49089796 XJAMZKSEHMSRHJ-UHFFFAOYSA-N 434.357 2.625 0 1 IFAF COc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4cccc(OC)c4)C3=O)CC2)c1 64728548 JDCWJIQXUUTICP-UHFFFAOYSA-N 427.888 2.850 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95850086 YMNPOIDUJWEILH-CKJXQJPGSA-N 432.565 2.580 0 1 IFAF CC(C)(CO)n1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175434 LRVPMRJOYSSMJC-UHFFFAOYSA-N 432.488 2.565 0 1 IFAF C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1)C(N)=O 142346949 UHOSYFWASOEKPE-JTQLQIEISA-N 446.389 2.734 0 1 IFAF COc1ccc(C(=O)N2C[C@H]3CN(c4nc(C)cc(C)n4)C[C@@H]3C2)c(-c2ncccn2)c1 167123170 DZNAVJDHQCRPQG-ROUUACIJSA-N 430.512 2.767 0 1 IFAF CCOC(=O)[C@H]1C[C@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc1cccc(F)c12 962903494 MKQFBQCPVFLVQV-DMPWYTOCSA-N 436.480 2.583 0 1 IFAF CC(C)(C)OC(=O)N1CCC(=O)[C@H]([C@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)C1 963228733 IMEBXYKGGWNZTG-POAQFYNOSA-N 425.485 2.701 0 1 IFAF COc1ccccc1Cn1cnc2sc3c(c2c1=O)CC[C@@H](NCc1cncnc1)C3 1772602225 PUJONPARVFEJNP-QGZVFWFLSA-N 433.537 2.952 0 1 IFAF NC[C@@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(Cc4ccc(-n5cccn5)cc4)c3c2)C1 1857551591 AVNJFGNKJILTLF-SFHVURJKSA-N 443.507 2.719 0 1 IFAF CSc1ccc(-c2nc(CN3CCNCC3)cs2)cc1NC(=O)c1coc(=N)[nH]1 1857559633 QNTUNSRAJOUKEF-UHFFFAOYSA-N 430.559 2.590 0 1 IFAF C/C=C/C=C\C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C(C)=C/C)C3)c1 13478805 SZSYXAMBJQHJDE-MWJCYNLMSA-N 436.512 2.673 0 3 IFAF CN(CCn1c(=O)[nH]c2ccccc2c1=O)C[C@H]1CCc2c(c3ccccc3n2C)C1=O 27738788 ISTQPZLQGMYCSA-MRXNPFEDSA-N 430.508 2.559 0 1 IFAF O=C([C@H]1CCCN1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1 28563239 KRHPKCNOPOMSIP-QGZVFWFLSA-N 435.359 2.796 0 1 IFAF CC(n1cc(C[C@H](N)C(=O)O)c2ccccc21)n1cc(C[C@@H](N)C(=O)O)c2ccccc21 28631072 DETVQFQGSVEQBH-DIJDEUIISA-N 434.496 2.572 0 1 IFAF endogenous,in-man NC(=O)c1c(NC(=O)Cn2cc(CN3CCC3)c(C(F)(F)F)n2)sc2c1CCCC2 64539423 CFTGBZNNRAGCKX-UHFFFAOYSA-N 441.479 2.786 0 1 IFAF O=C(c1cc(Cc2nnc(O)c3c2NCCC3)ccc1F)N1CCN(c2ccncc2)CC1 84688571 BDPJKAORASQKHG-UHFFFAOYSA-N 448.502 2.628 0 1 IFAF COc1cc2c(cc1OC)[C@H]1CN3C(=O)CC[C@H]3[C@H](O)[C@H]1c1cc(OC)c(OC)cc1-2 95573937 KIQPXAFGDZHFOT-QFUWZBAQSA-N 425.481 2.934 0 1 IFAF COc1cccc(CN2[C@H](CO)[C@H](c3ccccc3)C23CN(C(=O)C2CCOCC2)C3)c1 95667582 KZESWFZLPBKHKH-RPWUZVMVSA-N 436.552 2.663 0 1 IFAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)CC)C[C@H](C)[C@@H](OC)CN(C)C2=O 95686801 ZKXZAESSWRMLPB-YRNRMSPPSA-N 433.549 2.778 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)C3CCCCC3)cc2CC1=O 95821469 YWHCCLJNAQXNHD-IEGUWTFLSA-N 445.604 2.916 0 1 IFAF CC(=O)N1CC=C(c2nccnc2OC2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)CC1 96168874 LDXALMFESXDELH-UHFFFAOYSA-N 446.511 2.672 0 1 IFAF C[C@@H]1O[C@H]2O[C@@H]3C[C@@H](O)[C@H](C)O[C@H]3O[C@H](C)CCCCCCCCC(=O)O[C@@H]2C[C@H]1O 96903682 AHOPVTZJDFWEKL-NJONBPDHSA-N 444.565 2.815 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(Cc2ccccc2Cl)[C@@H](C(=O)NCC)[C@@H]1CO 100142344 FRGNTWRPDAOXEK-PJKNPHOHSA-N 441.959 2.835 0 1 IFAF COC(=O)c1ccc(NC(=O)CN2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C[C@@H]3C[C@@H]2c2ccccc2)cc1 100271203 WCRQSCXWTPREOC-DUYZSDFPSA-N 432.476 2.837 0 1 IFAF O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@H]2C1=O)c1ccc(Cn2cnc3ccccc32)cc1 101625836 FDABCCAYKRYDMJ-XNPXOOOUSA-N 438.487 2.783 0 1 IFAF CNc1nc(Nc2ccc(CC(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F 169705134 NDAKJJMFFLIJJP-UHFFFAOYSA-N 425.411 2.691 0 1 IFAF FC(F)(F)Cn1cc(-c2cc3c(cn2)cnn3-c2cccc(N3CC4(CNC4)C3)n2)cn1 211024552 HSKRSIYBQAHFCE-UHFFFAOYSA-N 440.433 2.651 0 1 IFAF CC1=C(c2ccc3nc(CCC(=O)c4ccc(S(C)(=O)=O)cc4)[nH]c3c2)NNC(=O)C1 586924777 AGKOZRFRHVTVDK-UHFFFAOYSA-N 438.509 2.537 0 1 IFAF CS(=O)(=O)c1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1 587188927 YRIXKAQFYPMRNI-UHFFFAOYSA-N 438.250 2.886 0 1 IFAF CCc1nc(C(F)(F)F)cnc1N[C@H]1CCC[C@@H]1NC(=O)c1ncccc1-n1nccn1 1772614012 UFGCLPDMIZHEED-KBPBESRZSA-N 446.437 2.797 0 1 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Cc1oncc1C(=O)Nc1ccc(Cc2nc3cccc(S(=O)(=O)N(C)C)c3[nH]2)cc1 587244488 JYIDOAAFUPNMDO-UHFFFAOYSA-N 439.497 2.953 0 1 IFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CCOc3ccc(S(N)(=O)=O)cc32)N1 587842940 WYCQIGBWCZUCHR-YPMLDQLKSA-N 441.322 2.796 0 1 IFAF NC(=O)c1c(F)ccc(OCc2nn(-c3ccc(Br)cc3)c(=O)o2)c1F 1857559290 VFAPQWKNTDUMNL-UHFFFAOYSA-N 426.173 2.544 0 1 IFAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 760377 JKGSQPSTYZDTCZ-ICSRJNTNSA-N 445.560 2.706 0 1 IFAF N=C(N)c1ccc2nc(-c3cc([C@@H](CC(=O)O)C(=O)O)cc(Br)c3O)[nH]c2c1 2047585 SJMNJNRKVVVGRB-SECBINFHSA-N 447.245 2.625 0 1 IFAF in-vivo CCOc1cccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)c1 4206633 QRPRDQXUCLQXJN-FPOVZHCZSA-N 432.904 2.956 0 1 IFAF COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCCNS(C)(=O)=O)CC1 26500384 ZAVNWVHRWHEXPJ-UHFFFAOYSA-N 431.986 2.545 0 1 IFAF COc1cc2c(cc1OC)[C@H]1[C@H](O)[C@H]3CCC(=O)N3C[C@H]1c1cc(OC)c(OC)cc1-2 31907994 KIQPXAFGDZHFOT-SMGXNKOPSA-N 425.481 2.934 0 1 IFAF O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)(O)O)[C@H]2CCCN2[C@@H]1c1ccccc1 35271075 OQBSZZRWZJKHLZ-XRXFAXGQSA-N 430.441 2.864 0 1 IFAF COc1ccc(S(=O)(=O)N2CCO[C@]23CCN(C(=O)Nc2ccccc2)C[C@@H]3F)cc1 73138664 BPXDRPKLRNEUEM-FPOVZHCZSA-N 449.504 2.688 0 1 IFAF O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1 95598792 JTIOTWTUDVMQPE-XUVXKRRUSA-N 446.935 2.514 0 1 IFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCC1 95902184 MOMUNQNAFOIKEQ-LHWDRQQYSA-N 428.529 2.869 0 1 IFAF CCn1cc(-c2n[nH]c3c2CN(C(=O)N[C@H]2CN(C)C[C@H]2c2ccccc2C)CC3)cn1 114631423 FMLYSMSXTPYBHX-UGKGYDQZSA-N 433.560 2.767 0 1 IFAF CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(C)c4)c3)nc2n(CCC)c1=O 115153811 HYGDZLHKDCRBKU-UHFFFAOYSA-N 430.512 2.930 0 1 IFAF CCOC(=O)CN(C)C(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2 143913641 ZCPQFAGJSGWHPT-GOSISDBHSA-N 427.501 2.535 0 1 IFAF CO[C@@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C 169363907 GWRLQYXJWRPPCU-PYNXMJQNSA-N 443.540 2.994 0 1 IFAF O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccs2)[C@H]1C(=O)c1cc2ccccc2o1 169690219 RNCLWXWOYQAXGF-VQTJNVASSA-N 438.505 2.778 0 1 IFAF COc1ccc(C(=O)Nc2cnc(F)c([C@]3(C)C[C@@H](C(F)(F)F)OC(N)=N3)c2)nc1 223551399 FLWXUGDYFSVDDG-GUYCJALGSA-N 427.358 2.758 0 1 IFAF CN(CCc1nc2c(O)nc(N)nc2[nH]1)C(=O)OCC1c2ccccc2-c2ccccc21 587194371 QFWJTEJLGLBMHA-UHFFFAOYSA-N 430.468 3.064 0 1 IFAF CCOC(=O)[C@@H](OC(=O)c1cnn(C)c1)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587517144 HTEZONCZCCAPCC-OFNKIYASSA-N 426.469 2.812 0 1 IFAF CCOC(=O)Cn1c(C)cc(=O)n2cc(-c3ccc(I)cc3)nc12 1857553758 LLAPYAXAJYWRTA-UHFFFAOYSA-N 437.237 2.639 0 1 IFAF CNc1ncnc2c1ncn2[C@H]1CN(Cc2ccc(-c3ccccc3)cc2)C[C@@H](CO)O1 61907754 XSZSRPDOYQUVHW-LEWJYISDSA-N 430.512 2.927 0 3 IFAF NS(=O)(=O)c1ccc(CCNC(=S)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 28968146 QMMKZBWCLBYRGR-UHFFFAOYSA-N 447.369 2.880 0 1 IFAF NC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2 38751651 XCBCSNKDPXVPNA-KRWDZBQOSA-N 447.919 2.746 0 1 IFAF CCNC[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 38841021 VJYQAJRYRDRRCI-LBPRGKRZSA-N 446.429 2.937 0 1 IFAF CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccc(OCCCO[N+](=O)[O-])cc1 43011309 UYAKJNDMYSQUAR-UHFFFAOYSA-N 433.369 2.560 0 1 IFAF c1ccc(CNCc2ccc(CN3CCNCCc4cccc(n4)CCNCC3)cc2)nc1 45245650 DZMPVGVHOGGLAB-UHFFFAOYSA-N 444.627 2.546 0 1 IFAF C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCN(c2ccc(Cl)cc2)CC1)C(=O)O 71329150 GCYXMFHUCWJAKI-VMRPVKRXSA-N 449.960 2.553 0 1 IFAF O=C1c2cccc3c2c(cn3S(=O)(=O)c2ccccc2)CCN1[C@@H]1CN2CCC1CC2 96169954 IQMIOVIDFWQLDA-JOCHJYFZSA-N 435.549 2.971 0 1 IFAF O=C(c1nn(CCc2ccccc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112931661 DLJSOCWCTMJAQF-UHFFFAOYSA-N 437.521 2.553 0 1 IFAF CCc1nn(-c2ccccc2)c2nc(C3CCN(C(=O)C4CCNCC4)CC3)nc(O)c12 147362108 RPNOYIVCQOAOSD-UHFFFAOYSA-N 434.544 2.789 0 1 IFAF CNC(=O)c1c(F)cc(F)cc1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701909 FUMPSJVWIWRSNX-UHFFFAOYSA-N 425.399 2.778 0 1 IFAF Cc1c(Cc2ccccc2S(=O)(=O)C2CCCCC2)c2c(n1CC(=O)O)CCNC2=O 205449035 BTDIRPDCLNJVOL-UHFFFAOYSA-N 444.553 2.864 0 1 IFAF COc1nc(NCCc2ccc(F)cc2)nc(-c2ccc(Cl)c(OCC(N)=O)c2)n1 206768654 JLFAXLTUCCQISG-UHFFFAOYSA-N 431.855 2.858 0 1 IFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@@H](O)C3)cc2F)cn1 212140512 HGFGPHMMSTWQNC-OAHLLOKOSA-N 428.489 2.677 0 1 IFAF COC(=O)CN1[C@H]2CC[C@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(I)cc1)C2 253638028 LHGWXWFENXILDS-IVSAIRAKSA-N 443.281 2.574 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(Br)c(S(N)(=O)=O)c1)O2 587409940 OIGAZHUESRIRQK-KRWDZBQOSA-N 425.304 2.868 0 1 IFAF CCCc1noc(C2=C(C)CS[C@@H]3[C@H](NC(=O)COc4ccc(Cl)cc4)C(=O)N23)n1 1857557345 VSBJWDHNSAZYIA-OXQOHEQNSA-N 448.932 2.885 0 1 IFAF CCOC(=O)N(C)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)[nH]c1=N 1857579201 FMTYYQZNPJTOIM-UHFFFAOYSA-N 442.480 2.725 0 1 IFAF CCOC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1ccc2[nH]c(C(=O)OC)cc(=O)c2c1 1857640311 CNYXXUUXJQEPGD-SFHVURJKSA-N 437.452 2.611 0 1 IFAF CN(C)C1=N[C@H](c2ccc(OCC(=O)c3ccc(Br)cc3)cc2)NC(=N)N1 1857642568 KXDNEVIBXCZYFY-QGZVFWFLSA-N 430.306 2.755 0 1 IFAF NC(=O)C1CCN([C]2C=C(c3noc([C@@H]4CCCN4Cc4cccs4)n3)C=CN2)CC1 2356314353 CLPCIBYOLLMCJQ-SFHVURJKSA-N 439.565 2.655 0 1 IFAF CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)C[C@@H](C(C)(C)O)O3)O1 2356663058 RORQQMOCYQXOLU-IBGZPJMESA-N 426.469 2.889 0 1 IFAF COc1cccc([C@@H]2C[C@@H](C(F)(F)F)N3NC(C(=O)NCc4cccnc4)=CC3=N2)c1 13124574 FEXONNANIHVBSQ-WMZOPIPTSA-N 431.418 2.885 0 3 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)CCc1cccs1 61925730 CVUMOEPITXALAW-SFHVURJKSA-N 426.947 2.830 0 3 IFAF CC(C)C[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26664925 ATVSTHAKNHXDKP-PMACEKPBSA-N 448.456 2.605 0 1 IFAF CCCCNC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28088397 DDRDBILMIMLNDF-UHFFFAOYSA-N 449.621 2.902 0 1 IFAF COCCNC(=O)c1cnc(N(C)CCc2ccc(OC)c(OC)c2)nc1-c1ccco1 82142993 UGYVPKAVICPHQK-UHFFFAOYSA-N 440.500 2.809 0 1 IFAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NS(N)(=O)=O)no2)cc1C#N 118273326 OFKALJLHPWKVJZ-SFHVURJKSA-N 439.497 2.843 0 1 IFAF NC1CCN(c2ccc(Nc3ncc4c5cc[nH]c(=O)c5n(C5CCCC5)c4n3)nn2)CC1 201258779 UPKPOMMWVPMJEA-UHFFFAOYSA-N 445.531 2.849 0 1 IFAF O=C1OCc2cc(/C=C/C3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21 219586561 BBMPBQFKQLZBBW-OWOJBTEDSA-N 429.480 2.827 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2ccco2)C1 299884442 TURBZXFUZBURJL-KZNAEPCWSA-N 449.548 2.805 0 1 IFAF COc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCCN1CCN(C)CC1 587398988 JZGTYFIMBFWGBT-QFIPXVFZSA-N 425.529 2.919 0 1 IFAF COC(=O)c1n[nH]c(-n2cccc2[C@@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587578842 RXLDNHVXCQSKEB-LPHOPBHVSA-N 432.392 2.791 0 1 IFAF COc1cc(C2(c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)CC2)ccc1C 587927627 UHFFNZQCHWOSAQ-UHFFFAOYSA-N 427.526 2.981 0 1 IFAF COc1ccc2cc3[n+](cc2c1OC(=O)N1CCOCC1)CCc1cc2c(cc1-3)OCO2 653895450 PXMWYEBBUKRJIU-UHFFFAOYSA-N 435.456 2.919 0 1 IFAF C[C@@H]1COCCN1c1nc(O)c(-c2nc3ccccc3s2)c(N[C@@H]2CCCNC2)n1 1772586765 XIKPTUAOPAULIH-ZIAGYGMSSA-N 426.546 2.848 0 1 IFAF Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)sc2n1 1857601965 ZQZKEXHIYZDVPG-UHFFFAOYSA-N 431.512 2.847 0 1 IFAF O=C([C@H]1CCCO1)N1CCN(c2c3c(nc4cc(-c5ccc(F)cc5)nn24)CCC3)CC1 4355448 YLPLDTXBKRCIJL-OAQYLSRUSA-N 435.503 2.852 0 3 IFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)C1 61904497 MOCCASSEVAROPY-HXUWFJFHSA-N 444.981 2.982 0 3 IFAF CCOc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)cc1 4205769 PEQVVJXNMHEHTP-CTNGQTDRSA-N 432.904 2.956 0 1 IFAF Cn1c2c(c3ccccc31)CCN1C(=O)[C@@H]3S[C@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31 5582910 ROBPMFOYMOZBLS-IPRDPGLQSA-N 429.501 2.651 0 1 IFAF Cc1cc(C)nc(Sc2cc(=O)c3c(O)cc(O)c([C@H]4CCN(C)C[C@@H]4O)c3o2)n1 14945073 SVSLKZGKLLNZJL-LRDDRELGSA-N 429.498 2.542 0 1 IFAF Cc1ccc(-c2ccc(OC[C@@H](CN3C(=O)N(C)C(C)(C)C3=O)N(O)C=O)cc2)cc1 29340242 KLPXBGLTDZNLHF-LJQANCHMSA-N 425.485 2.930 0 1 IFAF CSc1ccc(O[C@H]2C[C@@H](C(=O)N3CCCN(C4CCC4)CC3)N(C(C)=O)C2)cc1 49110850 GNICZGVXXCYLIS-UNMCSNQZSA-N 431.602 2.864 0 1 IFAF O=C(N[C@@H]1CCCCNC1=O)[C@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081320 NFBMVOFWOKREMY-DOTOQJQBSA-N 441.557 2.524 0 1 IFAF COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2OS(N)(=O)=O)OC(C)(C)CC4)cc1 95536695 LCMDCNFZGCEBKI-UHFFFAOYSA-N 447.465 2.860 0 1 IFAF COc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(C)=O)CC2)c(=O)n4C)cn1 95592788 TXQHNXLSHVFBCJ-UHFFFAOYSA-N 432.484 2.537 0 1 IFAF CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3C[C@@H](C(F)(F)F)C[C@H]3COC)ccc21 96271858 VOTKMSDBNDPLLK-STQMWFEESA-N 448.463 2.604 0 1 IFAF C[C@H](O)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1ccccc1 117297399 KNCLKCVPOFSORO-ABQRKTDGSA-N 435.568 2.906 0 1 IFAF C[C@@H]1C[C@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 137629446 KLPPCDHCQOJYKU-WQECCOASSA-N 437.584 2.825 0 1 IFAF CCS(=O)(=O)Nc1ccc(O[C@H]2CCCOC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146781806 OWIKIYFYTBPQPO-HNNXBMFYSA-N 431.514 2.853 0 1 IFAF NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2cnoc2)CC1 218694317 NMRPZLNVYXFBDQ-MRXNPFEDSA-N 433.438 2.555 0 1 IFAF O=C(O)c1nn(Cc2nc3c(F)c(F)c(F)c(F)c3[nH]2)cc1I 587186143 SHIOUTBLOAAWIQ-UHFFFAOYSA-N 440.094 2.667 0 1 IFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)NCCCN(C)C)cc1)[C@@H](C2)C3=O 587447698 CZIHKMURLUWJGA-CVDCTZTESA-N 444.553 2.588 0 1 IFAF C[C@]1(n2cc([C@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)CCS(=O)(=O)C1 587612013 ILILQPZRZNKZTR-BWAGFHJFSA-N 440.477 2.825 0 1 IFAF COC(=O)c1nc([C@@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)n2ccccc12 962664832 KSISSQZCZGPPDP-YADARESESA-N 430.464 2.857 0 1 IFAF CN1C[C@@H](NC(=O)C2CCCC2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356584082 SELKVMMVLJIYFC-XLIONFOSSA-N 435.515 2.905 0 1 IFAF CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(NC4CCC4)ncnc32)O1 61929829 ZOCRGATXFHOLND-VQTJNVASSA-N 436.516 2.753 0 3 IFAF COc1ccc(NC(=O)N2CCN(c3ccccc3OC)CC2)cc1N1CCN(C)CC1 836545 FBDANPRMCCLYRK-UHFFFAOYSA-N 439.560 2.810 0 1 IFAF CONC(=O)C[C@@H]1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2ccccc21 13601434 RBXOGOXBJKSYMH-HNNXBMFYSA-N 435.249 2.922 0 1 IFAF COC(=O)N1[C@@H]2[C@@H](C[C@@]1(C)C(=O)OC)c1ccccc1N2S(=O)(=O)c1ccccc1 17249336 LHLBHWPRGUKPKV-MDKPJZGXSA-N 430.482 2.709 0 1 IFAF O=C1Nc2ccc(-c3ccc(Cl)cc3)cc2C(=O)N2CCN(C(=O)c3cnccn3)C[C@H]12 25208011 YQGQFZVFZWQJPD-HXUWFJFHSA-N 447.882 2.716 0 1 IFAF biogenic COc1ccccc1-n1c(CN2CCN(C(=O)c3ccco3)CC2)nc2ccccc2c1=O 36382830 ASPSDFULUMJNFV-UHFFFAOYSA-N 444.491 2.945 0 1 IFAF CC(C)CCn1c(Cn2c(=O)n(S(=O)(=O)N(C)C)c3ccccc32)nc2ccccc21 38142851 KFNGMMAPJNGNHU-UHFFFAOYSA-N 441.557 2.902 0 1 IFAF C[C@H]1CNc2c(NC(=O)c3ccncc3)c(=O)n(Cc3cccc4ccccc34)c(=O)n21 82212325 AJSNZLMHCRCXDD-HNNXBMFYSA-N 427.464 2.845 0 1 IFAF CCNC(=O)c1cc2c(-n3ccc(C(F)(F)F)n3)c(-c3cncc(C(N)=O)c3)cnc2[nH]1 84690409 PPUPPIFFQORBOU-UHFFFAOYSA-N 443.389 2.678 0 1 IFAF CCN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N1CCCCC1 95879694 AXGGYOVEBJLLFM-KZKAQZJJSA-N 425.573 2.802 0 1 IFAF Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3C(=O)CC2CC2)c1 95893922 JRIFHIUQRVCHCC-QZNHQXDQSA-N 426.538 2.659 0 1 IFAF CC1=C[C@@H]2/C=C(\C)C[C@H](C)[C@H](O)[C@H](O)/C=C\C(=O)O[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 100090486 CTCWWHNYPVOMQP-WXZOGCPCSA-N 431.573 2.905 0 1 IFAF in-vitro N#Cc1cc(Cl)cc(COC(=O)N2CCC(NC(=O)CCCc3c[nH]nn3)CC2)c1 150314593 FBNYQHQPBLVLEE-UHFFFAOYSA-N 430.896 2.570 0 1 IFAF COCCOc1ccc(-c2ccc(COc3ncccc3C(=O)NCCO)nc2)c(C)c1 169349162 ZDXBHCXPDDSLMC-UHFFFAOYSA-N 437.496 2.778 0 1 IFAF COc1ccccc1N1CCN(C[C@H](O)CCNC(=O)c2cc3cc(F)ccc3o2)CC1 169702869 QKRYZEPUNXTJKK-LJQANCHMSA-N 441.503 2.884 0 1 IFAF C[C@H](NC(=O)c1cnn2ccc(N3C[C@@H](O)C[C@@H]3c3cccc(F)c3)nc12)C(F)(F)F 169704281 GZISOCBRRUTHKW-HZUKXOBISA-N 437.397 2.861 0 1 IFAF C[C@@H]1CN(c2ccc(Cl)c(F)c2)CCN1C(=O)C(=O)Nc1ccc2[nH]c(=O)oc2c1 201149588 VIXHEIAJUHWPCF-LLVKDONJSA-N 432.839 2.589 0 1 IFAF COC(=O)C1=CO[C@@H](C)[C@H]2CNCCc3c([nH]c4cc(OC)c(OC)cc34)C(=O)C[C@H]12 238775325 FGMDNSOIDGMRBU-DUVNUKRYSA-N 428.485 2.612 0 1 IFAF COc1ccc(S(=O)(=O)Nc2cccc3cc(-c4nc5ncnc(N)c5[nH]4)[nH]c23)cc1 586952523 FJFNDBBSNSZBEG-UHFFFAOYSA-N 435.469 2.893 0 1 IFAF Cn1nc(C(=O)O)c(I)c1-c1nc2ncc(C(F)(F)F)cc2[nH]1 587180424 QQOZWTXQIUCKID-UHFFFAOYSA-N 437.119 2.680 0 1 IFAF C[C@]1(c2cccc(S(=O)(=O)NCC(=O)O)c2)CC(=O)c2ccc3c(c2O1)CCCC3 587532814 OPSNVAWQCDMBAU-JOCHJYFZSA-N 429.494 2.809 0 1 IFAF CN(C)C(=O)C[C@@H]1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccccc2)C1=O 1857559003 SGLYTKUAFQGFJG-QHCPKHFHSA-N 435.568 2.974 0 1 IFAF C/C=C(/C1CCN(C(=O)c2cnn(-c3nc(=O)c4cccn4[nH]3)c2C)CC1)C(F)(F)F 1857592396 BFOMBNSLPHANAA-CQPUUCJISA-N 434.422 2.878 0 1 IFAF CC1(C)C=Cc2cc3c(cc2O1)C(=O)[C@]1(C[C@@]24NC(=O)[C@@]5(CCCN5C2=O)C[C@@H]4C1(C)C)N3 2356717687 VPZPMWLDKGSQNB-UEEUSRRGSA-N 447.535 2.897 0 1 IFAF CCC[C@@H](NC(=O)c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 13779855 ZFSXCHHVEXOSLC-GOSISDBHSA-N 430.549 2.609 0 1 IFAF CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CCC(C)C 40874288 DKWURVMIQCMWSA-FYQPLNBISA-N 427.630 2.762 0 1 IFAF O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1CN1CC[C@H](O)C1)OCO3 58541007 OAUPWEYGNWPTAY-HNNXBMFYSA-N 427.460 2.874 0 1 IFAF CCCS(=O)(=O)Nc1cc(F)c(F)c(C(=O)Nc2cnc3[nH]nc(OC)c3c2)c1F 72179899 CZWXBVZEFYKNTB-UHFFFAOYSA-N 443.407 2.788 0 1 IFAF CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCOCC1 95584151 FMFDMLOLARMKOL-UHFFFAOYSA-N 442.541 2.512 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H](C)NC[C@H]1C 95668572 CYBXXMFHQYVKCO-XFQAVAEZSA-N 432.565 2.844 0 1 IFAF Cc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3Cc2ccccn2)c1 95893944 IWKYHRQDJPSPOX-SGNDLWITSA-N 435.549 2.928 0 1 IFAF C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C=N 95920510 HCQNBMQEPLAEIJ-WCBMZHEXSA-N 425.146 2.560 0 1 IFAF in-vitro CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3C[C@H](C(F)(F)F)C[C@H]3COC)ccc21 96271860 VOTKMSDBNDPLLK-OLZOCXBDSA-N 448.463 2.604 0 1 IFAF CC(C)(NC(=O)c1ccc(N2CCCS2(=O)=O)c(OCC2CC2)n1)c1nccs1 150237690 DYELJUPTUVISDY-UHFFFAOYSA-N 436.559 2.532 0 1 IFAF COc1cc(C(=O)NC2=CCCC([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)=C2)ccn1 166981593 GRBADRHZGYZJTH-CQSZACIVSA-N 444.495 2.967 0 1 IFAF Cn1cc(F)cc([C@H]2CCCN2c2ccn3ncc(C(=O)Nc4cccnc4)c3n2)c1=O 169704293 XURYENAZODILKN-GOSISDBHSA-N 433.447 2.556 0 1 IFAF CN(C)S(=O)(=O)c1ccc2nc(C3(NC(=O)OC(C)(C)C)CCC(=O)CC3)[nH]c2c1 587234494 OADPBEFEKLPZNE-UHFFFAOYSA-N 436.534 2.676 0 1 IFAF CCOC(=O)c1cc(Br)c2[nH]c([C@@H](N)Cc3cccc(C(N)=O)c3)nc2c1 587260193 ULVDRNAVKKILPS-AWEZNQCLSA-N 431.290 2.844 0 1 IFAF CCOC(=O)[C@@H]1CCC(=O)[C@@H]([C@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3cc(F)ccc32)C1 962904165 BYTQAXDXNSQRFA-UMPSZQNBSA-N 431.382 2.731 0 1 IFAF CN(C)C[C@@H]1CCC[C@@H](CN(C)C)C12N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962975743 MPRWXHOFMYFDCB-GDZNZVCISA-N 429.939 2.952 0 1 IFAF O=C(CC[C@@H]1CNC(=O)[C@H]2C[C@@H](NCc3cccc(Cl)c3)CN12)NCc1cccs1 2356828832 ILHQKJUFASCKMA-QWFCFKBJSA-N 447.004 2.529 0 1 IFAF Cc1nc2ccn(Cc3cccs3)c(=O)c2cc1C(=O)N1CCN(c2ncccn2)CC1 9686114 MVFORGUGVHZRSW-UHFFFAOYSA-N 446.536 2.567 0 1 IFAF CC(C)Oc1ccccc1C1(C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@H]3C(=O)O)CCC1 12296296 GOAITGUXVDZGGV-JFIYKMOQSA-N 432.542 2.527 0 1 IFAF biogenic OCCN1CCN(Cc2ccc3c(c2)CN(Cc2cccc4ncccc24)CCO3)CC1 19740749 LIBJZOHGWMUCFJ-UHFFFAOYSA-N 432.568 2.739 0 1 IFAF Nc1ccccc1NC(=O)c1ccc(N2CCC3(CC2)C(=O)NCN3c2ccccc2)nc1 34997318 BMXDSXPQVASKNI-UHFFFAOYSA-N 442.523 2.849 0 1 IFAF COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccs1 35920517 DUZJHLXCAPABTB-GUXCAODWSA-N 440.521 2.837 0 1 IFAF COc1cc(OC)cc(C(=O)Nc2n[nH]c3c2CN(C(=O)[C@@H](OC)c2ccccc2)C3)c1 53296011 VDZYFAVQSNBHKI-FQEVSTJZSA-N 436.468 2.909 0 1 IFAF CN1CCN(Cc2nnc(C3CCN(c4ccccn4)CC3)n2Cc2ccccc2)CC1 72124545 OFXZNPMLTFLPDY-UHFFFAOYSA-N 431.588 2.853 0 1 IFAF O=c1c(NCc2ccc(O)cc2)c2n(c(=O)n1Cc1ccncc1)[C@@H](c1ccccc1)CN2 82209042 NRHLYZYOOPURNJ-OAQYLSRUSA-N 441.491 2.786 0 1 IFAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccccn5)C[C@@H]34)cc2)cc1 95871503 PXAZJLNLUTYWKB-JBRSBNLGSA-N 443.503 2.569 0 1 IFAF O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)[C@@H]1C(=O)c1cccs1 100286720 LUSNBDNOTWIJNQ-QZTJIDSGSA-N 432.929 2.685 0 1 IFAF Cc1nc2ccc(C(F)(F)F)nc2n2c(-c3cc(O[C@H]4COC[C@@H]4O)ccc3F)nnc12 145750958 DJABICIHWQYKES-GJZGRUSLSA-N 449.364 2.944 0 1 IFAF CCOC(=O)[C@@H]1C[C@H]2c3cc4c(O)nc(O)nc4nc3CC[C@@H]2CN1C(=O)OC(C)(C)C 587558381 RNCSNDPXMGELKL-HSMVNMDESA-N 444.488 2.655 0 1 IFAF CCCCN1C(=O)NC(=O)[C@@H](N(CC)Cc2nc3cc(C(F)(F)F)ccc3o2)[C@@H]1N 618015632 XIQPWBJSHAAOLX-JKSUJKDBSA-N 427.427 2.674 0 1 IFAF O=C(O)Cn1nc(C(=O)NCc2ccccc2)c2c1CCN(Cc1c[nH]c3ccccc13)C2 1857561147 LOYWVNXZFNCDGT-UHFFFAOYSA-N 443.507 2.937 0 1 IFAF CC=C(C)C(=O)O[C@H](C)[C@H]1CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C 2356466627 NVGOQZSLHLXOFV-KQGHXXQISA-N 448.600 2.881 0 1 IFAF CC1(C)C[C@@H](NC[C@@H]2CCCO2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 2488003 BUZQNLDBFSPRRZ-AZUAARDMSA-N 429.561 2.800 0 1 IFAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@H]1C(=O)NCCOCCO 4152092 CUTNQEUSIYYDFB-GMAHTHKFSA-N 442.512 2.701 0 1 IFAF CCc1ccc(NC(=O)[C@H](NC(=O)C2CCN(C(=O)[C@H](N)CC(C)C)CC2)C(C)C)cc1 15958306 TXCSUEWEIAHOCD-FGZHOGPDSA-N 444.620 2.940 0 1 IFAF biogenic CO/C=C(/C(=O)OC)c1cccc(Cn2cc(S(=O)(=O)c3ccc(C)cc3)nn2)c1 28822388 IGXJOEMEAZZZRC-XMHGGMMESA-N 427.482 2.628 0 1 IFAF CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@H]21 35335174 VXFJYXUZANRPDJ-BWUHRYBWSA-N 430.545 2.773 0 1 IFAF Nc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085104 QJAXZADNHNDPCY-SFHVURJKSA-N 434.452 2.574 0 1 IFAF CC[C@@H](C)Nc1ncc(C(=O)N2CCOCC2)c(-c2cc(OC)c(OC)c(OC)c2)n1 82143596 AIDAFMRSMQDSIC-CQSZACIVSA-N 430.505 2.852 0 1 IFAF COC(=O)Cn1c(=O)c(NCc2ccsc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82205377 CEABMSJGHDHALO-INIZCTEOSA-N 432.546 2.621 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NC(=O)C3CC3)cc2C1=O 95847590 MDOWIWGRMDNVQD-ZMPRRUGASA-N 429.561 2.597 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)NCC31CN(C(=O)Nc2ccc(F)cc2F)C1 95865156 HYRFXBOBNLPXSI-GOSISDBHSA-N 442.466 2.887 0 1 IFAF O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95904197 XNKHEMRHYIMIKZ-BBTUJRGHSA-N 447.532 2.532 0 1 IFAF COn1cc([C@@H]2CCN=C(NC(C)=O)N2)c2cc(Br)c(Br)cc21 136475920 NWRCBLLWFSPUMF-ZDUSSCGKSA-N 444.127 2.751 0 1 IFAF Cc1ccc(C(=O)N2CCO[C@H](C)[C@H]2Cc2cccc(-n3nccn3)c2)c(-n2nccn2)c1 222073919 WOQOCTXBEIMJQF-XMSQKQJNSA-N 443.511 2.629 0 1 IFAF CN(C)S(=O)(=O)c1ccc2nc([C@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)[nH]c2c1 587132783 UYLAMEDALYCVSE-GFCCVEGCSA-N 430.477 2.783 0 1 IFAF Cn1c(=O)c(C(=O)NCCC(=O)N2CCC(Cc3ccccc3)CC2)c(O)c2ccccc21 1772639303 ZWXVUDZIDCWOOT-UHFFFAOYSA-N 447.535 2.845 0 1 IFAF Cc1ccc2[nH]c(C(=O)N[C@H]3Cc4ccccc4[C@@H]3NC(=O)[C@H]3COCCN(C)C3)cc2c1 1857637313 XALIYINRGFCJIH-UCFCWBNQSA-N 446.551 2.567 0 1 IFAF CCO[C@]12C[C@@H]3[C@H](CC[C@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@@]34C)[C@](C)(O)C1=CC(=O)O2 2356610524 NZODKLNVRDZHSD-LXGHHNFWSA-N 436.545 2.872 0 1 IFAF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]23OC(=O)C=C[C@H](O)[C@@H](O)[C@@H](C)C1 2356671555 CTCWWHNYPVOMQP-NWQHQRINSA-N 431.573 2.905 0 1 IFAF CC1(C)C=Cc2c(ccc3c2N[C@@]32C[C@@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@H]4C(C)(C)C2=O)O1 2356766007 DHHBXKKLCQRTLJ-RRGUOAIQSA-N 447.535 2.740 0 1 IFAF CSCC[C@@H](c1nnnn1C(C)(C)C)N1CCC2(CC1)C(=O)NCN2c1ccccc1 95567499 DDJNRONEUQJHFQ-SFHVURJKSA-N 443.621 2.651 0 3 IFAF COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)O[C@@H](C)CC2=O)C(=O)O)cc1 13442323 KSRNGDACGBIPKZ-ZSCHSRKISA-N 441.480 2.619 0 1 IFAF CC(=O)SCC(=O)Oc1ccccc1CC[C@@H]1SCCN1C(=O)CSC(C)=O 27562031 RYXUXKHCXWOTCG-SFHVURJKSA-N 441.596 2.986 0 1 IFAF Cc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(I)cc32)cc1O 40420961 RFRCESCNSJACIA-DHDCSXOGSA-N 434.233 2.706 0 1 IFAF CO[P@@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(NC5CCCC5)nc(N)nc43)[C@](C)(F)[C@@H]2O1 66262452 CCRUMCNDOSUNJO-MMVPDAFWSA-N 442.388 2.559 0 1 IFAF Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCC[C@@H](NC(=O)c3ccccc3)C2)n1 71318094 YUJACPUEEGUFHA-MRXNPFEDSA-N 428.500 2.583 0 1 IFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@@H](OC)CN(C)C2=O 95691334 FGFJNWQPGUBCRY-MRUHUIDDSA-N 448.564 2.571 0 1 IFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1CC1CCCC1 95879630 YSWRGAWQRCWKGI-PJIZGREPSA-N 440.515 2.981 0 1 IFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCCCC3)O[C@@H]1CO2 95889517 SDFDDXJULRMKKP-KAGYGMCKSA-N 443.544 2.865 0 1 IFAF Cc1cc(CN2CCN(c3ccc(C(=O)NC4CC4)cc3)CC2)cc2c1O[C@H](C)C(=O)N2 96274147 ODABPGDGTYGIAU-QGZVFWFLSA-N 434.540 2.929 0 1 IFAF O=C(Nc1ccc(N2CCN(C(=O)c3cccnn3)CC2)cc1)N1Cc2ccccc2C1 166438463 DGLUVZAJZQPNMV-UHFFFAOYSA-N 428.496 2.987 0 1 IFAF CC(C)c1nn(-c2ccc(C(N)=O)c(N)c2)c2nccc(-n3cnc(-c4cnn(C)c4)c3)c12 169703513 ZUJAVWUYBFRCBG-UHFFFAOYSA-N 441.499 2.811 0 1 IFAF COC(=O)[C@@]1(O)[C@@H]([S@@](C)=O)CC[C@H]2[C@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@]21C 238769176 HLTQYYURIKFIDW-IDUKSBKASA-N 438.542 2.751 0 1 IFAF COc1cccc(OC)c1C(=O)Nc1c[nH]nc1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 299818842 AVDPZTAJYKVDBQ-KRWDZBQOSA-N 449.511 2.684 0 1 IFAF Nc1ccccc1NC(=O)c1ccc(CCNC(=O)/C=C/c2cnc3cccnn23)cc1 473109154 QACGNCHRUGGRDV-VAWYXSNFSA-N 426.480 2.936 0 1 IFAF COc1ccc2c(C)c(CCc3nc4cccc(S(N)(=O)=O)c4[nH]3)c(=O)oc2c1C 586918919 SZAHNUZLYKAYTG-UHFFFAOYSA-N 427.482 2.727 0 1 IFAF COc1cc2c(cc1OC)C(=O)N(Cc1ccc3c(O)nc(O)nc3n1)/C(=C/Cl)N2 587369113 VIBDWEIQVVLVRZ-VIZOYTHASA-N 429.820 2.559 0 1 IFAF CCn1cc([C@@]2(CN3CCOCC3)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587766846 XKEABKCTFCBMBF-VBKZILBWSA-N 437.357 2.915 0 1 IFAF COC(=O)N1CCC(N2C[C@H]3[C@H](CNC(=O)c4nc(C(C)C)n5ccccc45)[C@H]3C2)CC1 653793025 WVGIMPVVTDIZAL-LDLYASANSA-N 439.560 2.596 0 1 IFAF COc1cccc2c1OC[C@H](N)[C@@]21N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963200090 XTEHGQNWWUPEIX-URLQWDBASA-N 442.821 2.930 0 1 IFAF Cc1ccc(-c2cn(Cc3ccc(F)c(F)c3)nn2)cc1C(=O)NCCN1CCOCC1 1857581864 SOXFVDAUPMAGKW-UHFFFAOYSA-N 441.482 2.642 0 1 IFAF Cc1cc(C)nc(N2CCC[C@@H](C(=O)Nc3nc4ccc(S(C)(=O)=O)cc4s3)C2)n1 4411279 YGRRSLVPOCGKEF-CQSZACIVSA-N 445.570 2.962 0 3 IFAF Cc1ccc(C)c(N2CCN(C(=O)CCCn3ncn4c(cc5occc54)c3=O)CC2)c1 8611250 NKOWIGXMDKCRPC-UHFFFAOYSA-N 433.512 2.988 0 3 IFAF COC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N(Cc1ccc(OC)cc1)[C@H]2CC(=O)OC 12478767 JMMIENCWFWDMBX-SSVWKNEZSA-N 445.493 2.690 0 3 IFAF Cc1ccc(C)c(N(CC(=O)NC[C@H]2CCCO2)C(=O)CCC(=O)Nc2nccs2)c1 13151099 ZMGUEDVOTHJWED-QGZVFWFLSA-N 444.557 2.807 0 3 IFAF CCN(CC)C(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)[C@@H](CC(=O)NC2CC2)C1 61923570 IDGCGFVYRFHCIN-GOSISDBHSA-N 427.545 2.855 0 3 IFAF CN[C@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1cccc2ccccc12)C(C)C)C(C)C 61925528 ZLKBWOYLJUESSU-CZAAIQMYSA-N 426.561 2.668 0 3 IFAF COc1ccc([C@@H]2Cc3c(OC)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 13450554 GWUJJNKHFAVIBE-WMZHIEFXSA-N 426.513 2.870 0 1 IFAF O=C(N[C@@H]1CCN2C(=O)N(c3cccc4ccccc34)C(=O)[C@@H]2C1)[C@@H](O)c1ccccc1 25199559 FLDYHYCDHMWJOK-COPCDDAFSA-N 429.476 2.989 0 1 IFAF biogenic CCCN1C(=O)[C@H](NC(=O)Nc2cccc(C)c2)N=C(N2CCN(C)CC2)c2ccccc21 26824682 HIDXDIXMVZDVNO-QFIPXVFZSA-N 448.571 2.893 0 1 IFAF COc1cccc(-c2nc3c(-c4ccco4)n[nH]c3c(=O)n2NC(=O)c2cccnc2)c1 49089097 KWVWWEKZUDQGPZ-UHFFFAOYSA-N 428.408 2.834 0 1 IFAF CC[C@@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(N)=O 64573785 VMSZYKRQEOLBRN-GFCCVEGCSA-N 443.809 2.896 0 1 IFAF CCNc1nc(NCC(C)(C)CNC(=O)c2cnccn2)nc2cc(OC)c(OC)cc12 82119471 YUBHZXCNANPORQ-UHFFFAOYSA-N 439.520 2.737 0 1 IFAF O=C(NCc1ccc2c(c1)OCO2)c1cnc(N2CCOCC2)nc1-c1ccc(F)cc1 82140032 VRAWETWAQBGSQH-UHFFFAOYSA-N 436.443 2.778 0 1 IFAF O=C(Cc1ccccn1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1 95599443 JTIOTWTUDVMQPE-ZCNNSNEGSA-N 446.935 2.514 0 1 IFAF COc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1 95795320 REQXYHQUJXPQQP-JBRSBNLGSA-N 443.503 2.569 0 1 IFAF CC[C@@H](NC(=O)c1cc(C(=O)N[C@@H](C)C(=O)OC(C)C)n2c1COCC2)c1ccccc1 143670556 LYLKAPUONOAPHA-QFBILLFUSA-N 441.528 2.969 0 1 IFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(C)c(F)cc3[nH]2)cc1 586940512 VINMYDKDYUDDNX-IBGZPJMESA-N 430.505 2.961 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 586945740 KYOQPTSAEYPOEH-GFCCVEGCSA-N 427.486 2.578 0 1 IFAF CC[C@@H](c1nc2ccc(S(=O)(=O)O)cc2[nH]1)n1cc(I)c(C)n1 587186020 YNHFVHBHVPOPFQ-ZDUSSCGKSA-N 446.270 2.919 0 1 IFAF N=c1[nH]c(C(=O)Nc2cc(-c3ccc(CN4C[C@H]5CNC[C@@H]5C4)nc3)ccc2Cl)co1 1857602615 UBABEBXVXLBQTG-HZPDHXFCSA-N 438.919 2.706 0 1 IFAF N=c1[nH]cc(-c2ccc(S(=O)(=O)CC3CC3)cc2)nc1-c1ccc2c(c1)CCNC2=O 1857614436 RBPYGNNWFUTMPG-UHFFFAOYSA-N 434.521 2.693 0 1 IFAF CC1=C[C@H](CNS(C)(=O)=O)[C@@H](C(C)C)C[C@H]1CC(=O)N1CCN(c2ccccn2)CC1 2356301072 SZKXNWFXCSYGBQ-PWRODBHTSA-N 448.633 2.524 0 1 IFAF COC(=O)[C@@H]1CC2=C(CN1Cc1ccc(C(=O)O)cc1)N(Cc1ccc(OC)cc1)[CH]N2 2356826532 UCLJCSQKSWIOGA-NRFANRHFSA-N 436.488 2.577 0 1 IFAF CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2c(OCC(N)=O)cccc2o1 13438226 AFFUBARZZUKPQF-SFHVURJKSA-N 425.441 2.826 0 1 IFAF COc1cc2nc(N3CCN(C(=O)/C(F)=C/c4ccccc4)CC3)nc(N)c2cc1OC 25963951 OJVQDVDDAFKCSK-ATVHPVEESA-N 437.475 2.888 0 1 IFAF O=C(O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NCP(=O)(O)O)CCCC1 26651096 IKNOVKGMOHXNDO-IBGZPJMESA-N 446.440 2.503 0 1 IFAF COc1c(N2CC[C@@](CN)(C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 26718795 HAZDZMRUYXIOPZ-IBGZPJMESA-N 443.397 2.900 0 1 IFAF C[C@H]1C[C@@H](C)CN(S(=O)(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)C1 26962789 HVNLIEZQQHRHHM-SVMVAKDDSA-N 432.590 2.582 0 1 IFAF O=C(COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)NC1CCCC1 29463950 XLALRVBCWJMVFW-HXUWFJFHSA-N 428.529 2.533 0 1 IFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@@H]1CN(C)C 95854823 IPVHPKGMMKHKHQ-DRSNIGMVSA-N 431.577 2.987 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21 95889031 WYZUIPGVVUKYGY-POAQFYNOSA-N 442.443 2.933 0 1 IFAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1ccncc1 100061644 HHPQNKUDRNOSDS-UHFFFAOYSA-N 432.461 2.711 0 1 IFAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(/C=C/CN2CCN(C(=O)CN)CC2)cc1 144130283 PBLJKGCDUKLIGP-AATRIKPKSA-N 446.599 2.615 0 1 IFAF CCOC(=O)C[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(OC)cc4[C@@]2(CCN3CC2CC2)CC1=O 217075598 BLZWGGQJDWDCCU-VCRBZLFYSA-N 427.541 2.637 0 1 IFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)C1CCN(S(C)(=O)=O)CC1 587863420 ISPQFDBPDNYBSS-UHFFFAOYSA-N 431.436 2.889 0 1 IFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccccn2)C[C@H]1c1cccc(F)c1F 1772604670 PUCVVBOYBJSZKV-SFHVURJKSA-N 435.496 2.575 0 1 IFAF CC(=O)N1CCN(c2cccc(-c3cc(-c4ccnn4C4CC4)c4c(N)ncnn34)c2)CC1 1772612712 CKNUTANRFRGJSU-UHFFFAOYSA-N 442.527 2.845 0 1 IFAF Cc1ccc(CN2CC[C@@H]3[C@@H]2C(=O)NC[C@@H](CCC(=O)N2CCc4ccccc42)N3C)cc1 2356827929 IQTAFMGECRTWID-QIGHUWCUSA-N 446.595 2.738 0 1 IFAF Cc1sc2c(c1C)c(=O)n(-c1ccc(F)cc1)c(=O)n2CC(=O)NCc1ccco1 2466835 VRCHRQJCHWUQMU-UHFFFAOYSA-N 427.457 2.879 0 3 IFAF CC(=O)O[C@H]1CC[C@@]23C(=O)O[C@]45CC[C@@H](C6=CC(=O)OC6)[C@]4(C)CC[C@@H]2[C@@H]5CC[C@@]3(O)C1 299872647 RPIVIODUUUOQDD-VCMAOAIISA-N 444.524 2.835 0 3 IFAF in-vitro O=C(NCCc1ccccc1F)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1 790013 HJXNTYSQOJMIOU-NFBKMPQASA-N 448.498 2.775 0 1 IFAF CC(=O)CCC(=O)N1CCC([C@@]2(Cc3cccc(F)c3)NC(=O)N(CC(C)C)C2=O)CC1 12098945 PUAMNEBMNVGVNQ-XMMPIXPASA-N 445.535 2.923 0 1 IFAF CCCCn1c(=O)n(CCN2CCN(c3ccccc3OC)CC2)c(=O)c2sccc21 29481271 DRFNFNJDXSTXEK-UHFFFAOYSA-N 442.585 2.856 0 1 IFAF COC[C@H](C)Nc1nccc(N(CC2CCNCC2)C(=O)c2ccc3c(c2)CCO3)n1 49116489 NBGUZGNZRGJWIS-INIZCTEOSA-N 425.533 2.505 0 1 IFAF Cc1cc(Nc2nc(NCc3cc(C(=O)N4CCCC4)no3)ncc2Br)n[nH]1 84732101 LLOWDDRQFFYWBN-UHFFFAOYSA-N 447.297 2.850 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@H]1CN(C)C(=O)C1CC1 95701567 VYSZTMGQWVOUHX-MRUHUIDDSA-N 427.545 2.737 0 1 IFAF O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2 95900485 LQLAETCVZWZFIB-RMIRKMSDSA-N 428.529 2.822 0 1 IFAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H](C)C(=O)NCCN)c2c1C 118821226 ZLPINSTYRVCBQD-LLVKDONJSA-N 447.492 2.511 0 1 IFAF CNS(=O)(=O)c1cnc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146739629 WQTSGNBMNAAUMU-UHFFFAOYSA-N 446.435 2.907 0 1 IFAF O=S(=O)(O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2c1 586945292 CURVRVIIABIMAF-UHFFFAOYSA-N 439.496 2.610 0 1 IFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12CCCC[C@H]2N1CCS(=O)(=O)CC1 587615429 XKNRPWSWZFHOMQ-ZRCGQRJVSA-N 443.521 2.766 0 1 IFAF CCOc1cc([C@@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc(Cl)c1OCC 963207637 RKVVWCXQVYRORX-TXPKVOOTSA-N 444.919 2.708 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5ccccc5n4C)C[C@@H]3C2)c1 1772577008 JPXVDXZIPPRIBE-HDICACEKSA-N 427.512 2.671 0 1 IFAF O=C(CCNCc1cc[nH]n1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857584059 QLYGXZJCEYPWOZ-UHFFFAOYSA-N 439.570 2.907 0 1 IFAF CN=c1[nH]c2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@H]2CC(=O)N1CCC(C)CC1 2356742718 VHUZPWURBICHEP-HCEATEFRSA-N 435.634 2.671 0 1 IFAF COC(=O)[C@@H]1CC2=C(CN1Cc1ccc(NC(C)=O)cc1)N(Cc1ccc(OC)cc1)[CH]N2 2356820209 NWRHHXNIKPVRDR-QHCPKHFHSA-N 449.531 2.837 0 1 IFAF N[C@@H](CS[C@@](Cn1cncn1)(C(=O)c1ccccc1Cl)c1ccc(F)cc1)C(=O)O 2356859950 TZYAOSFLCQVQJN-FXAWDEMLSA-N 448.907 2.994 0 1 IFAF COc1cc(-c2oc3c(OC)c4c(c(OC)c3c(=O)c2OC)OCO4)cc(O)c1OC 14616673 WUDSCDNDSIMTCN-UHFFFAOYSA-N 432.381 2.937 0 1 IFAF biogenic CC(C)CNC(=O)[C@H](C)NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H]2c3ccccc3C(=O)N12 16033073 ZSCWQEMHSRKYMF-PNDGYVOYSA-N 444.535 2.915 0 1 IFAF biogenic O=C1Nc2cc(C(=O)NCCN3CCOCC3)ccc2S/C1=C\c1ccccc1F 95555986 ODDAZTKYEFUEQO-ZHZULCJRSA-N 427.501 2.973 0 1 IFAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1Cc1ccccc1F 95879809 ODLKVYAZQAFLKR-JVODISISSA-N 448.494 2.991 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95891690 WRKYVIHZIFPYOT-KPFFTGBYSA-N 442.443 2.933 0 1 IFAF CCN1CCC[C@H]1CNc1cc(NC2CC2)n2ncc(/C=C3\SC(=O)NC3=O)c2n1 144736731 FAQOWDYZKXSJDW-QDECMSLZSA-N 427.534 2.524 0 1 IFAF COc1ccccc1CN1C(=O)CC[C@H]1C(=O)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1 169340864 MYLURCCTXXEKDM-HKUYNNGSSA-N 445.560 2.950 0 1 IFAF Cc1nc2c(OCc3ccccc3F)cccn2c1C(=O)NC(CO)(CO)c1ccccc1 205605236 MPFBYTDPTNOTHB-UHFFFAOYSA-N 449.482 2.971 0 1 IFAF COC(=O)[C@H](Cc1ccc(OC)c(OC)c1)NC(=O)/C=C\c1ccc(OC)c(OC)c1 238770685 QHYRAXBDGLZICD-NLZINVLXSA-N 429.469 2.635 0 1 IFAF Cc1cccc(CNC(=O)c2sc(=O)n(Cc3ccc(S(C)(=O)=O)cc3)c2C)c1 61929017 LXUFCDNCTJVCFI-UHFFFAOYSA-N 430.551 2.908 0 3 IFAF NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)c(Br)c1 13561057 NQSWDDBATNLGJO-UHFFFAOYSA-N 427.173 2.905 0 1 IFAF N[C@H]1CC(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)=CC[C@@H]1c1cc(F)c(F)c(F)c1 36310851 OZGSRUFNNJFLLS-RISCZKNCSA-N 445.367 2.888 0 1 IFAF in-vivo O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@H](CO)O1)NCc1ccc(F)cc1 95797056 CVUNABHMWBLLPR-AHRSYUTCSA-N 433.455 2.701 0 1 IFAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 95869599 XMSICXCHANIYBI-SCTDSRPQSA-N 448.292 2.791 0 1 IFAF N#Cc1cccn1CC[C@H](NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCCC1 115832450 PMRHYYXYTRTUHI-FQEVSTJZSA-N 439.541 2.591 0 1 IFAF COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@H](O)CO 140542716 ZTTUKNMWECNHED-GOSISDBHSA-N 441.871 2.546 0 1 IFAF CC[C@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccc(C)cc1 145918766 YCYPPJYDOFSEEI-IUPCOXQMSA-N 432.488 2.751 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]3C2=O)[C@@H]2C[C@H]42)CC1 169365753 YNJVCNKZQNAPMV-FVLVKUNMSA-N 435.568 2.651 0 1 IFAF C[C@H](CO)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1 299864193 QTGHHNITLPXNNJ-HCYDWMJFSA-N 443.584 2.716 0 1 IFAF Oc1ccc(-c2nnc(SC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)[nH]2)cc1 299870602 WOAFFPPUONJEFQ-IBGZPJMESA-N 430.440 2.727 0 1 IFAF COc1cc(-c2nc3ccc(CN4CCOCC4)cc3[nH]2)ccc1OCC(=O)NC(C)C 587221109 TWVATCWUGZHTAA-UHFFFAOYSA-N 438.528 2.974 0 1 IFAF CCCCNS(=O)(=O)c1ccc2nc([C@H]3CCCC[C@H]3C(=O)NCCOC)[nH]c2c1 587230812 MUPCHGOQRSYGFL-DLBZAZTESA-N 436.578 2.678 0 1 IFAF C[C@H]1CN(Cc2c(F)cccc2F)C[C@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 1772578164 NUTHQDRLIDEIHP-DZGCQCFKSA-N 429.471 2.825 0 1 IFAF CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1F 1857647249 ZKNHSMSJLXGXSD-SFHVURJKSA-N 448.495 2.662 0 1 IFAF CN1C[C@@H](NC(=O)C2CCCC2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356584081 SELKVMMVLJIYFC-PXNSSMCTSA-N 435.515 2.905 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 61947844 XZCLZSCKQUIJEK-XFQAVAEZSA-N 426.517 2.770 0 3 IFAF NC(=O)c1cccc2[nH]c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc3c12 3938328 OSTWYWCXYVRVGR-UHFFFAOYSA-N 436.466 2.853 0 1 IFAF NS(=O)(=O)c1ccc(CCNc2nccn(-c3cccc(C(F)(F)F)c3)c2=O)cc1 8831201 SQZPGFLPVIJJFW-UHFFFAOYSA-N 438.431 2.553 0 1 IFAF COc1cccc(/C=C/C(=O)N2CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)c1 27415522 UNKUWABQOAKROC-BQYQJAHWSA-N 449.511 2.600 0 1 IFAF COc1cc2nc(NCCCN3CCCC3=O)nc(NC[C@H]3CCCO3)c2cc1OC 82119692 CTOBSTKCZTYXEM-OAHLLOKOSA-N 429.521 2.662 0 1 IFAF Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2cccc(F)c2)[C@H](N)CC3)c1 88260845 IOCKKSQPNZXNKA-NHCUHLMSSA-N 428.533 2.638 0 1 IFAF CCCCCO[C@]1(OC)C(Br)=C[C@@](O)(CC(N)=O)C=C1Br 101565389 MOVFJJINDJVLDR-OKILXGFUSA-N 427.133 2.714 0 1 IFAF Cn1c(-c2cn(CCOP(=O)(O)O)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1 103258497 ZVWHCBREOYGMEX-UHFFFAOYSA-N 444.363 2.656 0 1 IFAF CN(CCCOc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 140530860 HBIBSGLTPOUXJU-NRFANRHFSA-N 447.442 2.753 0 1 IFAF COc1ccc(F)cc1OCCN[C@H](C)Cc1cc(C(N)=O)c2c(ccn2CCCO)c1 221815817 ZPZSLCYMUPFPPB-MRXNPFEDSA-N 443.519 2.870 0 1 IFAF CC1=C(c2ccc3nc([C@H](CC(=O)O)NC(=O)OCc4ccccc4)[nH]c3c2)NNC(=O)C1 587208149 ZYAXELCKXICJPG-SFHVURJKSA-N 449.467 2.761 0 1 IFAF COc1cc(OC)c([C@@]2(CCCC(=O)O)N[C@H](C(=O)O)Cc3cccc(F)c32)cc1OC 962901636 RIILHABOKLOVPP-QMHKHESXSA-N 447.459 2.949 0 1 IFAF COc1cnc2c(c1)C(=O)c1c-2n(CCCN2CCC(O)CC2)c(=O)c2cc(F)ccc12 1772647340 AHRFPSKABRPTCE-UHFFFAOYSA-N 437.471 2.602 0 1 IFAF Cc1ccc2c(N)c(C(=O)NCCc3cc(F)c(N4CCNCC4)c(F)c3)sc2n1 1857596550 ZASHZDCDYRYABJ-UHFFFAOYSA-N 431.512 2.847 0 1 IFAF CC(=O)O[C@@H]1C=C2C(=O)OC[C@]2(O)[C@]2(C)C[C@H](OC(C)=O)[C@@H]3C(C)(C)CCC[C@]3(C)[C@H]12 2356634953 PLZQGNUEUWYONM-GHFWTADFSA-N 434.529 2.937 0 1 IFAF O=C1C(=O)N(Cc2cccnc2)[C@H](c2cccc(O)c2)[C@H]1C(=O)c1ccc2c(c1)OCCO2 1890474 GQJHMAQZOIPSAJ-FCHUYYIVSA-N 444.443 2.710 0 1 IFAF CC(C)[C@H](NC(=O)Cn1c(-c2ccccc2)nccc1=O)C(=O)c1nnc(C(C)(C)C)o1 13862577 OGKPWZJGSYIJSS-SFHVURJKSA-N 437.500 2.615 0 1 IFAF COc1cc(C)c2c3c1CO[C@](C)(O)O[C@@H]1OC(=O)c4c(O)c(C)c(c(c41)O3)OC2=O 14828550 PYXLIRYVDGURGG-SFTDATJTSA-N 430.365 2.724 0 1 IFAF biogenic CN1CC[C@]23c4c5ccc(OC(=O)CCC(=O)OC(C)(C)C)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 64526610 LQVFBQMFHGMAAN-OSMRTBRJSA-N 441.524 2.520 0 1 IFAF CCCC(=O)N1CC2(CCN(C(C)=O)CC2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95868548 UIXBCBGSNZXLFS-FQEVSTJZSA-N 427.545 2.743 0 1 IFAF CCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95885222 YJLZEKXXFSNZLA-SAKMYQHLSA-N 431.360 2.629 0 1 IFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2CCc2ccccc2)O1)NCc1ccccc1 95886898 BRRLXTVYUKBKIA-LIONHTAISA-N 438.568 2.545 0 1 IFAF C[C@]1(c2cccc(NC(=O)c3cnc(-n4ccc(C(F)(F)F)n4)cn3)c2)COCC(N)=N1 113658798 ZLPSIWKLMGIZEM-LJQANCHMSA-N 445.405 2.536 0 1 IFAF Cn1c(=O)n(CC(C)(C)C)c2ccc(C3=C[C@H]4CC[C@H]3CN4C(=O)c3csnn3)nc21 144979629 YBEWYHYVINQVQI-UONOGXRCSA-N 438.557 2.951 0 1 IFAF O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2cocn2)c2cocn2)CC1 205120130 UJNMSEISYLPHCA-UHFFFAOYSA-N 428.289 2.999 0 1 IFAF O=C1C(=O)N(C[C@H](CO)NCCNc2ccnc3cc(Cl)ccc23)c2ccc(F)cc21 299835568 XKZHQXLRDKWSOU-OAHLLOKOSA-N 442.878 2.619 0 1 IFAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 299879918 LLQLAEOBQNZAIE-ONTRVFCTSA-N 443.456 2.591 0 1 IFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3ccc(Br)c(O)c3[nH]2)cc1 586931647 HRNXWSIKUJVWBT-UHFFFAOYSA-N 426.292 2.860 0 1 IFAF N[C@@H](N=O)c1ccc2nc(CNS(=O)(=O)c3ccc(Br)s3)[nH]c2c1 586942231 IWUXBMMBIULIKT-ZDUSSCGKSA-N 430.309 2.589 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(Br)c(S(N)(=O)=O)c1)O2 587409941 OIGAZHUESRIRQK-QGZVFWFLSA-N 425.304 2.868 0 1 IFAF COc1cc2c3c(c1)O[C@H](c1c(N4CCSCC4)nc4ccccn4c1=O)[C@@H](C2)C3=O 587449971 CSJDKZKTBJFBJO-BTYIYWSLSA-N 435.505 2.745 0 1 IFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](CNS(C)(=O)=O)(c2ccccc2)N1 587841023 OUCCRRWWZNHCSM-SGTLLEGYSA-N 427.339 2.915 0 1 IFAF NC(=O)c1cc([C@@]2(c3ccccc3)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c[nH]1 962635029 NWDSXBSOHINQBD-WIYYLYMNSA-N 445.397 2.903 0 1 IFAF C[C@]1(c2cnc3[nH]c4ccccc4n3c2=O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963220664 IFXMZGLUPIBLDT-DVECYGJZSA-N 425.448 2.586 0 1 IFAF CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@H]3CCCC[C@@H](OC)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356359971 WQQAKTKDRZKHIO-XNQSMWKKSA-N 429.561 2.868 0 1 IFAF CCOC(=O)CCc1c(C)nc2cc([C@H]3CCCN(C(=O)OC(C)(C)C)C3)[nH]n2c1=O 103956550 JUFDCLCPJSKZQV-HNNXBMFYSA-N 432.521 2.941 0 3 IFAF O=S(=O)(c1ccc2ccccc2c1)N1CCN(Cc2cccc(OCCO)c2)CC1 95783995 RGBQHQZCDSKTPH-UHFFFAOYSA-N 426.538 2.717 0 1 IFAF CN(C)C(=O)c1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)C5CCOCC5)C[C@@H]3N4)cc2)cc1 100106141 CADCYXSMPVUNSD-BKFWDETESA-N 433.552 2.748 0 1 IFAF NCc1nnc2c3ccccc3c(-c3cccc(S(=O)(=O)NCc4ccccc4)c3)nn12 103240710 KFARLCPAULLYTH-UHFFFAOYSA-N 444.520 2.882 0 1 IFAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CCCc2ccccc2)C(=O)CO)c1 117301518 RBEQOHMLGWWJOC-QEIWAGNOSA-N 449.595 2.950 0 1 IFAF O=C(Nc1ccc2c(c1)S(=O)(=O)C=C2)c1cc(Cl)ccc1OCCN1CCNCC1 148032079 GVYBVYXNDJXMPL-UHFFFAOYSA-N 447.944 2.634 0 1 IFAF CO[C@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)C/C=C/[C@@H]1C 169294356 RFULMJQZKAYMPR-GAWYFCDQSA-N 427.563 2.504 0 1 IFAF CN(C)C(=O)Cn1ccc(Nc2ncc3c(n2)-c2c(nn(C)c2-c2ccc(F)cc2)CC3)n1 169702349 JLSDPOSJIPCPSR-UHFFFAOYSA-N 446.490 2.810 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@H](C)CC)N(C(=O)Cc2ccccc2OC)C1 299886034 WLYAFOIVTJHWLO-AYWYSENESA-N 434.577 2.547 0 1 IFAF CN(C)S(=O)(=O)c1ccc2nc(C[C@@H](N)c3ccc(Br)cc3F)[nH]c2c1 587144939 SAKYEKQKVVTMBY-CQSZACIVSA-N 441.326 2.957 0 1 IFAF COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@@]1(c2ccc(C)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438183 CVXUBXPSHSETNG-MCCOCYNGSA-N 448.475 2.775 0 1 IFAF Cc1cc([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)ccc1Oc1cccnc1 963225471 UYYHRQZWYWXHQH-IPJJNNNSSA-N 429.480 2.753 0 1 IFAF CNC(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O 1857600291 WREJJQUEKVRFCU-UHFFFAOYSA-N 435.683 2.674 0 1 IFAF CO[C@@H]1CO[C@H](Oc2cccc(CCCCCCCCCCC(=O)O)c2N)[C@H](O)[C@H]1O 2356411311 LLMFZOVGNJJJID-YJSIEXFISA-N 439.549 2.879 0 1 IFAF CSCC(=O)N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@@H]12 2356812255 BIWNJUWGAAXACJ-TZIWHRDSSA-N 437.521 2.577 0 1 IFAF N[C@H](CS[C@@](Cn1cncn1)(C(=O)c1ccccc1Cl)c1ccc(F)cc1)C(=O)O 2356859953 TZYAOSFLCQVQJN-YLJYHZDGSA-N 448.907 2.994 0 1 IFAF Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4CC=C(Cl)C[C@H]4C3=O)cc2)n1 100081934 FSFDUQGAIQKIDA-DLBZAZTESA-N 446.916 2.916 0 3 IFAF CC(C)(C)N1C(=O)c2ccccc2NC(=O)[C@H]1C(=O)Nc1ccc(N2CCOCC2)cc1 199248947 GZEUZBRBRRCBLW-HXUWFJFHSA-N 436.512 2.723 0 3 IFAF CCCCN1CCN(C(=O)[C@H]2CCCN(C(=O)c3ccc4c(c3)NC(=O)CS4)C2)CC1 203474575 IHBOPRZKQHUVMS-SFHVURJKSA-N 444.601 2.527 0 3 IFAF CC[C@@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cccc(OC)c1OC)CCO2 12022889 KFOGWBOIUGXXBV-OAQYLSRUSA-N 439.556 2.809 0 1 IFAF CCCCc1nnc(S(C)(=O)=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13825664 AAXLFCQNXVFETP-UHFFFAOYSA-N 437.529 2.920 0 1 IFAF CCN1CCN(C(=O)[C@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccs2)CC1 20114181 VYEOXMJZIYFXMC-LEWJYISDSA-N 443.569 2.840 0 1 IFAF CCOC(=O)c1c(SC)nn2c(=O)n(-c3cc(OC(C)C)c(Cl)cc3F)nnc12 35245060 UOTKOUJWALBVQC-UHFFFAOYSA-N 441.872 2.754 0 1 IFAF COC(=O)c1nnn([C@@H]2C(=O)N(C3CCCCC3)[C@@H]2/C=C/c2ccccc2)c1C(=O)OC 72177911 WTGOUVPSORICAT-WXVNRZFOSA-N 438.484 2.649 0 1 IFAF CC(=O)N1CCN(C(=O)c2cnc(N3CCC(C)CC3)nc2-c2ccc(F)cc2)CC1 82140707 NZMHBBPJQCLROK-UHFFFAOYSA-N 425.508 2.823 0 1 IFAF CCC(CC)(NC(=O)c1ccc(C2CC2)c(O[C@H](CCO)C(F)(F)F)n1)C(=O)NC 206690621 ZILQQLPCOPQXBI-OAHLLOKOSA-N 431.455 2.686 0 1 IFAF Cc1ccc(C(=O)N2CCO[C@@H](C)[C@H]2Cc2cccc(-n3nccn3)c2)c(-n2nccn2)c1 222114417 WOQOCTXBEIMJQF-PGRDOPGGSA-N 443.511 2.629 0 1 IFAF COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1-c1nc2c[nH]c(=N)[nH]c-2n1 587788324 XRCQBNQLNWDUJD-UHFFFAOYSA-N 437.412 2.691 0 1 IFAF Nc1ncc(-c2cc(C3CN(C4COC4)C3)cc(N3CC[C@H](F)C3)n2)cc1OC(F)F 653748771 YKBKBTTXTREFTA-HNNXBMFYSA-N 435.450 2.673 0 1 IFAF Cn1cc(Nc2ncc(Cl)c(NC3C[C@H]4CN(C(=O)C(F)(F)F)C[C@@H]4C3)n2)cn1 1772570219 DYHUFVDCUYDTBD-UWVGGRQHSA-N 429.834 2.818 0 1 IFAF Cc1cc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)sn1 1772587350 AVNUHUISPNHKBL-IBGZPJMESA-N 441.553 2.983 0 1 IFAF Cc1c(C(=O)N2CC[C@@H](C(F)(F)F)C3(CCC3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857577649 JFBSOUNBKKCWJY-OAHLLOKOSA-N 434.422 2.711 0 1 IFAF CC1(C)C=Cc2cc3c(cc2O1)NC(=O)[C@@]31C[C@@]23NC(=O)[C@@]4(CCCN4C2=O)C[C@@H]3C1(C)C 2356326579 XLSISWUDRYYGNI-HUBYXDFXSA-N 447.535 2.740 0 1 IFAF OC[C@H]1[C@H](Cc2ccnc(C3CC3)n2)[C@H](NCc2ccc(OC(F)(F)F)cc2)C[C@H]1O 2356566527 KWQOOBAYOWFZGB-VNTMZGSJSA-N 437.462 2.943 0 1 IFAF CC(=CC[C@@H]1OC(=O)C=C1C)CC[C@H]1[C@@]2(C)CC[C@H](O)[C@@](C)(CO)[C@H]2[C@@H](O)C[C@@]1(C)O 2356657859 WCXUHQRLXBOHIU-JFZSWNLJSA-N 436.589 2.882 0 1 IFAF O=C(C(=O)N1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)c1cc2ccccc2o1 199718694 ARCHBAYQBGWPRR-UHFFFAOYSA-N 444.484 2.972 0 3 IFAF COCC[C@H]1C[C@H]2CN3CCc4c([nH]c5ccccc45)[C@](C(=O)OCCN(C)C)(C2)[C@H]13 13522293 NLVQALDWFSJMGA-GMMXXOHYSA-N 425.573 2.814 0 1 IFAF in-vivo COc1ccc(CCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC(C)C)cc2)cc1 45285721 PQGSNDQPFAIROH-NRFANRHFSA-N 447.557 2.968 0 1 IFAF CNC(=O)Cn1c(=O)n(C2CCN(Cc3nccc4ccccc34)CC2)c2ccccc21 49033570 JTZDOEUJZWVVLB-UHFFFAOYSA-N 429.524 2.934 0 1 IFAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CC1CCCC1)N1CCc2ccccc2C1 95879035 AQXFRWQURDRTMN-KUSCKROYSA-N 447.579 2.587 0 1 IFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2Cc1cccnc1 95880954 DBRGVTZWZKKOFF-LGKPFJOYSA-N 435.524 2.538 0 1 IFAF NS(=O)(=O)NC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1 103288477 UEHURQNSYWSSCV-UHFFFAOYSA-N 446.488 2.704 0 1 IFAF COc1cccc(CN2C(=O)c3ccccc3[C@@]2(O)c2ccc3c(c2)NC(=O)CO3)c1OC 116256008 RAGSECJYBJNDNT-VWLOTQADSA-N 446.459 2.884 0 1 IFAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@H]3CC[C@H](N)CC3)c2c1=O 144803195 YCOSUWVNAFCVNY-HDICACEKSA-N 434.544 2.514 0 1 IFAF CCc1ncc(F)cc1[C@@H]1CCCN1c1ccn2ncc(C(=O)NCC(C)(C)O)c2n1 169704268 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NBWFYASPXYCIKZ-RBKXZXEQSA-N 430.589 2.893 0 1 IFAF CN(CC1CCOCC1)C(=O)C[C@@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1 12303509 AENANKAIZZMLSN-RUZDIDTESA-N 449.595 2.894 0 3 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)C1CCCCC1 61896393 OXKOTWRGVZJMPU-IBGZPJMESA-N 430.473 2.664 0 3 IFAF COc1ccc(OC)c(S(=O)(=O)N2C[C@H]3ON=C(c4c(F)cccc4Cl)[C@H]3C2)c1 205210403 YMWRHLSBXISQAW-BLLLJJGKSA-N 440.880 2.920 0 3 IFAF COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2COC(C)=O)ccc1O 13400186 ICLAWMWLMZMRGC-IEBWSBKVSA-N 428.393 2.960 0 1 IFAF biogenic,in-vitro COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)O[C@@H](O)[C@@H]3CC[C@@]12C 13607540 GBFCRFCLNSWPNN-OUWZSBNWSA-N 434.485 2.792 0 1 IFAF OC[C@@H]1O[C@H](n2cnc3c(NC4CCCCCCCCCCC4)ncnc32)[C@@H](O)[C@@H]1O 28769023 JOVCERVYWHVXTF-ZBPHCFQXSA-N 433.553 2.523 0 1 IFAF C[S@@](=O)CCN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21 28818222 ITZHANABIRXRJA-POXGOYDTSA-N 435.958 2.949 0 1 IFAF C[C@@H]1Oc2ccc(NCc3ccc(Cl)c(Cl)c3)cc2N(CCNC(=O)CO)C1=O 45286203 KVQKFFCAVDEFET-LBPRGKRZSA-N 438.311 2.828 0 1 IFAF Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95715636 ZNVMAPBNCMTEDW-KGVIQGDOSA-N 432.586 2.992 0 1 IFAF CCCN1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccccn1 95879849 IYJWAGKIBKLUCV-IQFVJIFQSA-N 448.567 2.501 0 1 IFAF CCn1cc(C(=O)Nc2nccs2)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 96905730 CVTBNXVVQNMQDY-NSHDSACASA-N 433.484 2.807 0 1 IFAF COc1cccc([C@@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)c1OC 104008475 YXVRAIQHVGZBDX-MRXNPFEDSA-N 431.448 2.650 0 1 IFAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(O)ncnc4[nH]2)cn3C2CC2)C1 587173423 VBOOFYRWVMVNJH-GFCCVEGCSA-N 449.490 2.832 0 1 IFAF N[C@@H](Cc1ccc(I)cc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587184972 HYEDAJQLPASQFR-LBPRGKRZSA-N 443.266 2.657 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1c(C)nn(CCC(=O)N3CCOCC3)c1C)O2 587392250 YAOBGGZCDOKIOR-HSZRJFAPSA-N 426.517 2.520 0 1 IFAF CCn1nccc1[C@@]1(CC(=O)C(=O)OC)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587583037 SXTLHSDMANXXFB-AUSIDOKSSA-N 436.420 2.598 0 1 IFAF COC1=C[C@]2(NC[C@H]3CC(=O)N(C)c4cccc2c43)C(C(=O)O)=NN1c1ccc(F)cc1 963033718 UJSNKBZAXTYFID-JCQPUDPBSA-N 436.443 2.523 0 1 IFAF CC[C@]1(C[C@H](N)C(=O)O)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963417083 QJRMLDNCKYYZOV-KDLAUNOPSA-N 435.480 2.727 0 1 IFAF COC(=O)C1=C(Cn2cc[n+](C)c2)N=C(c2ccccn2)N[C@H]1c1ccc(F)cc1Cl 1772606627 UYJLIKCTCZEEPW-FQEVSTJZSA-O 440.886 2.719 0 1 IFAF CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(=O)C(C)(CO)CO)c2)cc1 1857650376 IKOBFXIWTAXJNK-SNAWJCMRSA-N 428.437 2.604 0 1 IFAF CC1(C)C=Cc2cc3c(cc2O1)N=C1C(C)(C)[C@H]2C[C@@]45CCCN4C(=O)[C@@]2(C[C@@]13O)NC5=O 2356325391 ONXQVGKSPXHYRN-UEEUSRRGSA-N 447.535 2.824 0 1 IFAF COc1ccc(CN[C@@H]2C[C@H](O)[C@@H](CO)[C@@H]2Cc2ccnc(COc3ccccc3)n2)cc1 2356388418 DTSGBIQJMCRZSB-JBXUNAHCSA-N 449.551 2.754 0 1 IFAF Cc1cc(C(=O)N[C@H]2CCC[C@@H](C(=O)N(C)Cc3cccnc3)CC(=O)N(C)C2)c(C)o1 2356439122 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0 1 IFAF COc1ccc(Cl)cc1C(=O)NCNc1ccc(S(=O)(=O)Nc2ncccn2)cc1 28353313 ISOSXKIDULWGPR-UHFFFAOYSA-N 447.904 2.739 0 1 IFAF COc1ccc(Cl)cc1C[C@@H]1CNC(=O)CN(C(=O)N[C@H](C)c2ccccc2)C1=O 28895005 GPEPQPOPJWAZHO-RHSMWYFYSA-N 429.904 2.937 0 1 IFAF O=C(N[C@H](CCC(=O)N1c2ccccc2CC[C@H]1C(=O)O)C(=O)O)OCc1ccccc1 29344258 TUDWFDNQPRZMEZ-MJGOQNOKSA-N 440.452 2.579 0 1 IFAF COc1ccc(-n2nc3c(NC(=O)c4ccccc4)nc4c(N)cccc4n3c2=O)cc1 34800782 JCJKDJKCTJXHPY-UHFFFAOYSA-N 426.436 2.877 0 1 IFAF Cc1cc(N2CCCC[C@@H]2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1 35272709 SAKNCIOIYNBASO-GOSISDBHSA-N 434.500 2.765 0 1 IFAF CC(C)[C@H](NC(=O)Cn1ccc2c3ccc(C(=O)O)cc3nc-2c1O)C(=O)C(F)(F)F 100729465 LINXMDAHRLCHID-HNNXBMFYSA-N 437.374 2.817 0 1 IFAF Cn1cnc(S(=O)(=O)N2C[C@H]3[C@@H](C2)[C@]3(CNC(=O)c2ccc(Cl)cc2)CC2CC2)c1 103271442 KEFWRHRQUDGNAC-RMFSNUHRSA-N 448.976 2.540 0 1 IFAF CC(C)n1cc(-c2n[nH]c3ccnc(OC4CCOCC4)c23)cc1C(=O)NC1COC1 114772846 MGPJUSBOJZVCPN-UHFFFAOYSA-N 425.489 2.694 0 1 IFAF O[C@@H]1CCC[C@@H]1n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21 169706811 MAZYMHDZBKSRMW-AZUAARDMSA-N 430.516 2.614 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCO[C@@H](C)[C@H]2Cc2cccc(-n3nccn3)c2)c1 222064051 DZMITGRLYMROFK-FDDCHVKYSA-N 443.511 2.629 0 1 IFAF O=C(c1ncccc1-n1nccn1)N1C[C@H]2C[C@H](Oc3ccc(C(F)(F)F)cn3)[C@H]1C2 261096436 FLULXEHMBMNJCY-WQVCFCJDSA-N 430.390 2.758 0 1 IFAF COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1cccs1 299824027 AGEJZNKBSFIHNS-UHFFFAOYSA-N 428.499 2.848 0 1 IFAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccccc2[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587532715 SCALYQUGIIJPBB-JTHBVZDNSA-N 441.505 2.602 0 1 IFAF C[C@]1(COc2cc(Cl)cc(Cl)c2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963216465 CYOBJZGIIIZOIH-FTRWYGJKSA-N 435.311 2.769 0 1 IFAF Cc1ccc(-c2noc([C@@H](C)Nc3ncc(F)c(N4C(=O)OC[C@H]4[C@@H](C)O)n3)n2)cc1F 1772654985 SNSAPFWSGVJLEA-HFAKWTLXSA-N 446.414 2.992 0 1 IFAF O=S(=O)(c1cc(-c2ccon2)cs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 1857584900 GHPJIEZJEGROKC-UHFFFAOYSA-N 433.511 2.638 0 1 IFAF 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Cc1nc(N)cc(OCC(=O)C(C)(C)C)c1CNC(=O)c1cn(Cc2ccccc2)nn1 117497809 FWRKGUCVNZBFQQ-UHFFFAOYSA-N 436.516 2.536 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-n3cccn3)c2)c1F 205651073 KTJOHPLNNYAVJM-HXUWFJFHSA-N 446.486 2.984 0 1 IFAF Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2nc(C)nc2[C@H](O)C(C)C)n1 207196674 JVLGWSORNYPOBD-OAQYLSRUSA-N 432.532 2.854 0 1 IFAF COc1cc2c(C)c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)c(=O)oc2c(C=O)c1O 221070448 VRZUBYZPHLEMBP-UHFFFAOYSA-N 436.464 2.683 0 1 IFAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3cccnc3)cc2[nH]1 231466772 IJPDDEXQDCSGFU-QHCPKHFHSA-N 429.436 2.986 0 1 IFAF CO[C@@H]1COC(=O)CC=C[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)CC=C[C@H]1C 299812526 GWRLQYXJWRPPCU-YUVXSKOASA-N 443.540 2.994 0 1 IFAF O=C1CC=C(c2nc3cc(I)cnc3[nH]2)NN1Cc1ccc(F)cc1 587162320 ATLIPKKUDZRHTB-UHFFFAOYSA-N 449.227 2.980 0 1 IFAF CCCN1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(C)cc3)c(NC(C)=O)c2)CC1 618007505 GWDSSXINWJCIND-UHFFFAOYSA-N 443.569 2.954 0 1 IFAF Cc1ccnc2c(C(=O)N[C@H]3CCOC[C@@H]3O)cn(Cc3ccc(-c4ccn(C)n4)cc3)c12 653805750 DSAMNLHUPHEPGE-VXKWHMMOSA-N 445.523 2.673 0 1 IFAF COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5nc[nH]c(=N)c53)CCC4)cc2OC)cn1 1857533861 LQAORSDZZNLZRV-UHFFFAOYSA-N 444.495 2.915 0 1 IFAF CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC[C@H]5CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1 2356410304 GZBONOYGBJSTHF-FJXMTESOSA-N 438.536 2.723 0 1 IFAF CC(=O)OC[C@]1(C)CCC[C@]2(CO)C3=C(C[C@H](OC(=O)c4ccc(O)cc4)[C@@H]12)C(=O)OC3 2356717439 RFTCCHRJHJWRKA-TZYAJKAJSA-N 444.480 2.523 0 1 IFAF CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@]2(C)[C@@H]3CCc4cocc4[C@]3(CO)CC[C@@H]2[C@]1(C)CO 2356802567 SKESQOFUIMCLNZ-GGLGEIMISA-N 434.529 2.754 0 1 IFAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)CCN1C(=O)c1ccccc1 61906319 MOIADLXZZPSSBC-GOSISDBHSA-N 442.415 2.695 0 3 IFAF CC(=O)OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(NCC(C)C)ncnc32)O1 61930984 ICRGILHCWKQVHE-VQTJNVASSA-N 438.532 2.857 0 3 IFAF COC(=O)[C@@H]1CN(CCc2ccccc2)CCS(=O)(=O)N1Cc1ccc(Cl)cc1 96020381 OEAYSUNSRRTPQN-FQEVSTJZSA-N 436.961 2.572 0 3 IFAF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 3830334 VOVIALXJUBGFJZ-WBUYKUPNSA-N 430.541 2.717 0 1 IFAF Cc1ccc(-n2nc3c(N4CCC[C@@H](C(=O)NCCN(C)C)C4)nnc(C)c3c2C)cc1 9224403 YEMCDIRWIOOFOT-LJQANCHMSA-N 435.576 2.635 0 1 IFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN(C)CCc3c([nH]c4cc(OC)c(OC)cc34)C(=O)C[C@H]12 14655472 XAOOFOZJPUTOAS-KMFMINBZSA-N 442.512 2.954 0 1 IFAF biogenic O=C(O)COCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2cc3ccccc3s2)c1=O 25435310 DORJYBWBIUTDHC-ZBFHGGJFSA-N 438.505 2.777 0 1 IFAF biogenic COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(NC(=O)c3cccnc3)ccc2=O)cc1 25435396 RGTHGRIPEQGYPK-APWZRJJASA-N 444.491 2.764 0 1 IFAF biogenic COc1cc2nc(N3CCN(C(=O)/C(C)=C/c4ccccc4)CC3)nc(N)c2cc1OC 27417455 NXNXHRLCYHODEX-DTQAZKPQSA-N 433.512 2.981 0 1 IFAF COc1ccccc1N1CCN([C@H](C)CN2C(=O)[C@@H]3Nc4ccccc4[C@H]3N(C)C2=O)CC1 40943351 UCBWPLMMPGNDKQ-NLSFWIRASA-N 449.555 2.635 0 1 IFAF Cc1cc(NC(=O)CS(=O)(=O)c2cn(Cc3ccc(F)nc3)c3ccccc23)no1 70461160 YSYVMSDKUZQQPF-UHFFFAOYSA-N 428.445 2.933 0 1 IFAF O=c1nc(N(Cc2cccc3ccccc23)C[C@@H](O)C(F)(F)F)cc(N2CCOCC2)[nH]1 95557153 MXWJAQNSLIHCBU-GOSISDBHSA-N 448.445 2.690 0 1 IFAF O=C(C[C@@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1 95906766 VSQQHDAONHYKEH-ZCNNSNEGSA-N 437.968 2.887 0 1 IFAF Cc1cc(Br)cc(C)c1NC(=O)C(=O)Nn1c(S)nc2ccccc2c1=O 102959314 KDNRQLDQMJGKPE-UHFFFAOYSA-N 447.314 2.773 0 1 IFAF O=C(c1c(F)cccc1-n1nccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 150061218 NOAUFFLMJAOCOG-YWZLYKJASA-N 429.459 2.701 0 1 IFAF Nc1cnc(-c2ccc(-c3ccccc3CS(=O)(=O)N3CCC(N)CC3)cc2F)cn1 224765592 JXCYIKSTENFUDV-UHFFFAOYSA-N 441.532 2.785 0 1 IFAF NC1=N[C@@](c2cc(NC(=O)c3ncc(Cl)cc3CO)ccc2F)(C(F)F)[C@H]2C[C@H]2O1 226082958 PVPHWPFXWLZOIV-BBEJJTJUSA-N 440.809 2.813 0 1 IFAF CCn1c(Cn2ccc(C)n2)nnc1SCc1nc2cc(OC)c(C(=O)OC)cc2[nH]1 586964982 HEGFSKXCFMCJBD-UHFFFAOYSA-N 441.517 2.815 0 1 IFAF COc1ccc2c(c1)CCC=C2Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587935374 UFBBZUYXMVXVFL-UHFFFAOYSA-N 446.551 2.894 0 1 IFAF COc1cc(/C=C/C(=O)N[C@@H](NC(=S)Nc2cccnc2)C2CC2)cc(OC)c1OC 1772575895 AOBYOKKNLPZIIJ-JLXBBBJOSA-N 442.541 2.960 0 1 IFAF CCC[C@@H](C(=O)NCCC(C)C)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6501154 LFSAEXJZSHHPBK-INIZCTEOSA-N 445.589 2.798 0 3 IFAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4049044 MGYXAEUBVAPRHV-CVAIRZPRSA-N 428.485 2.691 0 1 IFAF Oc1ccc(CCNc2nc(NCCCc3ccccc3)nc(N3CCNCC3)n2)cc1 13492547 CHVWALVAKFEZLK-UHFFFAOYSA-N 433.560 2.686 0 1 IFAF C[S@@](=O)c1nccc(-c2c(-c3ccc(F)cc3)ncn2CCCN2CCOCC2)n1 26833138 OAGKJAFFWNYRCK-PMERELPUSA-N 429.521 2.606 0 1 IFAF CCOC(=O)Nc1nnc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)s1 40862959 QJJFWMTXQGUPRR-UHFFFAOYSA-N 448.530 2.635 0 1 IFAF CC(C)N1CCN(C(=O)c2ccc3c(CN4CCCCC4)cn(S(C)(=O)=O)c3c2)CC1 64528203 GHFVTTNBOLMPRU-UHFFFAOYSA-N 446.617 2.601 0 1 IFAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)c(Cl)c2)n1 72124307 UXHHASKNWWRBLI-UHFFFAOYSA-N 436.907 2.870 0 1 IFAF NCCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)C[C@H]3CS3)cc2)cc1 72140808 DJLYTRGAMWVKBZ-QUCCMNQESA-N 449.598 2.763 0 1 IFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)CC1CC1)CC31CN(C(=O)CC2CC2)C1 95865091 NNYDMGSDDIQUMB-FQEVSTJZSA-N 437.540 2.732 0 1 IFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)c1cccc(F)c1)CC31CN(C(C)=O)C1 95865566 ZYPXYXDRRGNLHZ-FQEVSTJZSA-N 437.471 2.605 0 1 IFAF COc1cc2c(cc1OC)[S@](C)(=O)=NC(N1CCCN(C(=O)c3ccco3)CC1)=N2 101766178 YHBGACMOSGBRQT-PMERELPUSA-N 432.502 2.603 0 1 IFAF COc1cc(C(=O)c2c(/C=C\C(N)=O)oc3c(O)c(OC)ccc23)cc(OC)c1OC 118102223 ZCXIFSYDVLGANP-FPLPWBNLSA-N 427.409 2.902 0 1 IFAF CCCCCC(=O)O[C@H]1C[C@](C)(O)[C@@H]2CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2 238775692 JQVVOIUDDPAGDM-XHJHYNGSSA-N 436.501 2.871 0 1 IFAF CCCCNC(=O)N1CCC2(CC1)OC[C@H](CN1CCN(c3ccccc3OC)CC1)O2 299838236 TXHNBTNTYPCQQT-FQEVSTJZSA-N 446.592 2.534 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](/C=C2\NCCNC2=O)(c2ccccc2)N1 587790517 DCYYACBJNDEZJG-TZKJPRAKSA-N 430.321 2.969 0 1 IFAF CCC(=O)N(c1ccccc1)C1(c2ccccc2)CCN(CCn2nnn(CC)c2=O)CC1 3786888 KLROARYWIWHHSX-UHFFFAOYSA-N 448.571 2.894 0 1 IFAF CC(C)[C@H]1NC(=O)[C@@H]([N+](=O)[O-])Cc2cn(c3ccccc23)C(=O)c2ccccc2NC1=O 14682444 CHXSSXCFGPZMCJ-VQTJNVASSA-N 434.452 2.611 0 1 IFAF biogenic CC(C)OCCCNC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15954108 CPVZKIXNEICQJF-CMJOXMDJSA-N 426.517 2.523 0 1 IFAF biogenic Nc1cc(N)c2cc(CCc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)ccc2c1 26969766 NCGBAWNVRQOZIT-OAQYLSRUSA-N 435.480 2.837 0 1 IFAF COCCCNC(=O)c1cnc(NCC2CC2)nc1-c1cc(OC)c(OC)c(OC)c1 82143184 LPJCAZHXUCJMKG-UHFFFAOYSA-N 430.505 2.758 0 1 IFAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]2N1CCC(F)(F)F 95881221 KHVYVYRXJLLSFZ-DKKFBQAASA-N 440.462 2.895 0 1 IFAF Cn1cc(-c2cnc3oc4c(-c5ccn(C)n5)nc(=O)n(CC[C@H]5CCCO5)c4c3c2)cn1 96907422 FVJHLTPVETWPQD-MRXNPFEDSA-N 445.483 2.908 0 1 IFAF N[C@H](C(=O)N1CCSC1)[C@H]1CC[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CC1 101403106 BXWYQMPOVCJLIS-BJJXKVORSA-N 431.480 2.734 0 1 IFAF Cc1nc(NC(=O)N2C[C@H](N(C)C)C[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1 140024804 MCNSLFPRKDRJAG-YPMHNXCESA-N 436.607 2.894 0 1 IFAF COc1ncnc2ncn(CCn3cc(NC(=O)c4ncoc4-c4cccc(C)c4)cn3)c12 201552543 IDSYFHNPFFYERL-UHFFFAOYSA-N 444.455 2.947 0 1 IFAF CSCC[C@H](NS(=O)(=O)c1ccccc1)c1nc2c(S)nc(S)nc2[nH]1 586938092 UQAIVALMTFDKLT-JTQLQIEISA-N 427.602 2.703 0 1 IFAF CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587581120 GEQZOTIAIIVIBY-HOSQHVHZSA-N 425.437 2.523 0 1 IFAF COC(=O)[C@H](N=O)[C@]1(C(C)C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922980 LCIOMCFKKHVAPX-CNNODRBYSA-N 428.441 2.943 0 1 IFAF COC(=O)c1noc(C)c1[C@@]1(C)c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963152245 ZCNWAFBEAPRXQN-WYRIXSBYSA-N 437.474 2.736 0 1 IFAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3C[C@H]4C[C@H]3CO4)c2cn1)c1ccc(F)cc1 1772590699 QOYRUUJPDWCQOU-KHYOSLBOSA-N 440.479 2.708 0 1 IFAF O=C([C@@H]1CCCN(c2ccc3[nH]c(-c4ccnc(NC5CC5)n4)nc3n2)C1)N1CCCC1 1772622758 VJVAROGSPXBROA-OAHLLOKOSA-N 432.532 2.828 0 1 IFAF COc1cc([C@@H]2c3cc4c(c(O)c3[C@H](OC)[C@H]3COC(=O)[C@@H]23)OCO4)cc(OC)c1OC 2356521102 JVOKCQZLVJRYCS-XZVYQEECSA-N 444.436 2.769 0 1 IFAF COCCCN(C(C)=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc21 2487603 VSDDHILBTAWSTO-VQTJNVASSA-N 445.560 2.572 0 1 IFAF O=C(N1CCC(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 26289349 AOVBOEGYWHUBFT-UHFFFAOYSA-N 432.521 2.527 0 1 IFAF COc1ccccc1OC[C@@H](O)CN1CCC2(CC1)CN(CCc1ccccc1)C(=O)O2 28760259 QWUNCUSSEKJSLF-NRFANRHFSA-N 440.540 2.964 0 1 IFAF O=S(=O)(c1cccc2nonc12)n1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21 43018802 JEGPFJOMJNNNAL-UHFFFAOYSA-N 449.496 2.598 0 1 IFAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)O)C(=O)N1CCN(c2nsc3ccccc23)CC1 96922986 LQZQHHXGFXZIMS-HNNXBMFYSA-N 448.545 2.703 0 1 IFAF Cc1ccc(NC(=O)CN(C)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1C 140429947 QCCTXXJYETYCRE-JOCHJYFZSA-N 429.471 2.631 0 1 IFAF CCn1cc(-c2cc(C(N)=O)nc3cc(CN4CCO[C@@H](C(F)(F)F)C4)ccc23)cn1 205643526 DUGBGRLDXKPEPF-LJQANCHMSA-N 433.434 2.980 0 1 IFAF O=c1nc(OC[C@H]2COc3ncccc3O2)cc2n1CCc1cc(-c3cncnc3)ccc1-2 219826115 XFIMSUZLQKFQIK-SFHVURJKSA-N 441.447 2.537 0 1 IFAF COc1cnc(C(=O)Nc2cc(Cl)c(F)c([C@@]3(CF)N=C(N)O[C@@H]4C[C@@H]43)c2)c(C)n1 226080793 FXGREOIXCKRWGW-VARDARPISA-N 437.834 2.737 0 1 IFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H]2CCCCNC2=O)c(OC)c1 299875070 CLARNBVWUVUPSR-VCOUNFBDSA-N 437.496 2.581 0 1 IFAF C[C@]1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCCS1(=O)=O 1772599098 LZNGOOULYXPJBO-RCDICMHDSA-N 440.525 2.646 0 1 IFAF CC(=O)O[C@H]1CC[C@]23C(=O)O[C@@]45CC[C@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@H]2[C@H]5CC[C@@]3(O)C1 118913789 RPIVIODUUUOQDD-QGFHEBKWSA-N 444.524 2.835 0 3 IFAF in-vitro COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)c(OC)c1 4310343 YRADMVNJPDHRPL-PZJWPPBQSA-N 448.903 2.574 0 1 IFAF COc1cccc(CN2[C@H](CO)[C@@H](c3ccccc3)C23CN(C(=O)C2CCOCC2)C3)c1 95667584 KZESWFZLPBKHKH-DNQXCXABSA-N 436.552 2.663 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(C)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95714911 AUJCMPLCUJFKAI-JLHGSKIFSA-N 425.529 2.755 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CCN(C(C)=O)CC1 95793744 WGESYJFWUORRCE-HXUWFJFHSA-N 442.560 2.534 0 1 IFAF Cc1ccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3Cc2cccnc2)cc1 95894703 SHQNIKSLQGYNDM-SMIHKQSGSA-N 435.549 2.928 0 1 IFAF COc1ccc(C)cc1NC(=O)C1CCC(C/N=c2/c(N3CCCC3)c(O)c2=O)CC1 103902471 YVQKZGDISXYRPZ-QQTULTPQSA-N 425.529 2.891 0 1 IFAF Cc1nc(C)c(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)o1 114183346 ZJBCXSIEUOVUAI-WFASDCNBSA-N 441.536 2.606 0 1 IFAF COc1ccc(OC[C@@H](O)CCCN(CCCCCCC(=O)O)S(C)(=O)=O)cc1 139919571 ZIJBTMTUCRKRQL-KRWDZBQOSA-N 431.551 2.512 0 1 IFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(NCc4cc5ccccc5s4)nc23)N1 205044416 LCJZWVJCXIDSTG-NVNXTCNLSA-N 446.496 2.706 0 1 IFAF CN(C)C(=O)c1cccc(Nc2c(N[C@H](c3ccccc3)[C@@H]3CCCO3)c(=O)c2=O)c1O 207401132 JBWWOFIQEXLSAB-ZWKOTPCHSA-N 435.480 2.766 0 1 IFAF C[C@]12CC[C@](O)(C[C@@H](O)CO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O 299846640 IUOVTMOUSUARLM-GMIOENNVSA-N 448.600 2.718 0 1 IFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CNS(C)(=O)=O)(c2ccccc2)N1 587839837 IWZYOWBIZULPQE-KPZWWZAWSA-N 427.339 2.915 0 1 IFAF CC(=O)Oc1ccc2c(c1)O[C@H]1c3ccc(OC(C)=O)c(OC(C)=O)c3CO[C@H]1C2=O 685935577 KEBCRIMCWHJEPU-VXKWHMMOSA-N 426.377 2.678 0 1 IFAF biogenic,in-vitro COc1cc2c(cc1OC)C(=O)[C@@H](Cc1cc[n+](CCc3ccccc3)cc1C(N)=O)C2 1857538050 HWZBTWWMRJDMIF-FQEVSTJZSA-O 431.512 2.931 0 1 IFAF C=CC(=O)N1CCN(c2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)ccc2F)CC1 1857590327 ZVUGNELWLPAZQJ-UHFFFAOYSA-N 444.466 2.709 0 1 IFAF CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)C[C@@H]1c1ccc(C(F)(F)F)cc1 1857608964 KDPCOXOOFWCXPK-QGZVFWFLSA-N 427.404 2.985 0 1 IFAF CCOC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2N=C1N 3779142 MSGATJYNCMZCIQ-UHFFFAOYSA-N 430.549 2.962 0 1 IFAF C[C@@H](O)CNC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 4612174 JPNNXLAJHOBLGB-UXPWSPDFSA-N 428.529 2.874 0 1 IFAF CN(Cc1ccc2cc(F)ccc2n1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1 26949055 SEZRREADYJVLBF-LJQANCHMSA-N 433.505 2.617 0 1 IFAF CC(C)[C@H](C(=O)NC[C@H]1CCCO1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 35805141 BJLNUBUORVZSKO-JLCUDIMXSA-N 438.528 2.523 0 1 IFAF biogenic Cc1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1 95866141 XCEHIQOMRGOZSM-SONWIMMPSA-N 427.504 2.868 0 1 IFAF CN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)NCCc1ccccc1)[C@@H]2CO 95881096 ORYUATYJWOQATD-VGCGRUFVSA-N 447.579 2.758 0 1 IFAF O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(Cl)cc2)[C@H]1C(=O)c1cccs1 100286711 LUSNBDNOTWIJNQ-ROUUACIJSA-N 432.929 2.685 0 1 IFAF O=C(c1nn(-c2ccc(Cl)cc2)c2c1CS(=O)(=O)c1ccccc1-2)N1CCOCC1 112931334 XMIXKIYGSBKJHW-UHFFFAOYSA-N 443.912 2.952 0 1 IFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cc(F)nc(F)c3)nc2n1 139559943 OMSDQKVPDJPDPQ-KBPBESRZSA-N 442.470 2.815 0 1 IFAF COc1ccccc1N1CCN([C@H](C)CCN2C(=O)N[C@H]3c4ccccc4N[C@@H]3C2=O)CC1 169361297 VQVKAYGUPIBMRC-VSDWSMLSSA-N 449.555 2.683 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C=C[C@H]54)[C@H]3C2=O)CC1 194943965 SPQLZFKUEFXYHP-CVTJIBDQSA-N 447.579 2.817 0 1 IFAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3nccc(Br)c3[nH]2)cc1 586945011 BEHNVDYGFSKIPY-GFCCVEGCSA-N 437.319 2.845 0 1 IFAF COC(=O)[C@]1(CC(=O)c2cnn(C)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587765771 UDTOPTLHKVSWEK-GIGQVBGESA-N 438.297 2.806 0 1 IFAF O=C1NC(=O)[C@@]2(C3CCC3)Cc3ccccc3[C@@]3(CCS(=O)(=O)c4ccc(F)cc43)N12 962626560 BUTHEICFGOLKSN-PKTZIBPZSA-N 440.496 2.894 0 1 IFAF COCCNC(=O)c1ccc(Oc2sc(C(N)=O)c3c2-c2sncc2CC3)c(C)n1 1772574952 GYCMNQWPVCUOPZ-UHFFFAOYSA-N 444.538 2.941 0 1 IFAF Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC[C@H](N)C(F)F)c4)cnn3c2)cn1 1857613883 LEZKKYMBNZATER-HNNXBMFYSA-N 431.472 2.571 0 1 IFAF CN1C[C@H](NCc2ccc(F)cc2)CCC[C@H](C(=O)N(C)Cc2cccnc2)CC1=O 2356332505 GWBKJPXJALTTEW-RBBKRZOGSA-N 426.536 2.986 0 1 IFAF COc1cc(C[C@]2(OC(C)=O)CO[C@@H](c3ccc(OC)c(OC)c3)[C@H]2CO)ccc1O 2356662374 MVFOICRFGMQTEI-VSDWSMLSSA-N 432.469 2.642 0 1 IFAF CC[C@@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4049045 MGYXAEUBVAPRHV-ZTNFWEORSA-N 428.485 2.691 0 1 IFAF COc1ccc(CCNC[C@@H](O)COc2ccc(Cc3nc(C)c[nH]3)cc2)cc1OC 26019706 LISSQGZPXPIKHH-HXUWFJFHSA-N 425.529 2.898 0 1 IFAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4snnc4C)n[nH]c2-3)C(=O)O1 28949220 FSSZAHJZGXJJHL-HNNXBMFYSA-N 438.513 2.854 0 1 IFAF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCCN(c4ccccn4)CC3)CN(C)[C@@H]1C2 28950403 RMFJZIZJUUGTGP-MQSCRBSSSA-N 434.584 2.864 0 1 IFAF CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 82171865 UFBBIKLLISTCPN-SFHVURJKSA-N 437.606 2.898 0 1 IFAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1 95888044 NOJSEWJLKXFTPT-CUWPLCDZSA-N 443.544 2.722 0 1 IFAF CCCNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1 95899281 RYECPGKWYGDOHH-MDRHQERFSA-N 431.533 2.661 0 1 IFAF CCN(C(=O)[C@@H](C)OC(=O)[C@H]1C(C(=O)OC)=C(C)N=C(C)/C1=C(/O)OC)c1ccccc1 101890532 YKCVWGFJJZABAN-KSAYXKQTSA-N 444.484 2.925 0 1 IFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12CCCC[C@H]2N1CCS(=O)(=O)CC1 587615424 XKNRPWSWZFHOMQ-QTEQDKRBSA-N 443.521 2.766 0 1 IFAF CCn1ncc(-c2nn(-c3ccccc3)cc2[C@H]2N[C@H](C(=O)O)Cc3c2nn(C)c3C)c1C 962718113 WKBWRDVTULHOLN-RBBKRZOGSA-N 445.527 2.794 0 1 IFAF O=C(NCc1ccc(CNS(=O)(=O)c2cccc(F)c2)cc1)c1cc2ccccn2n1 1772626661 MYXNABOPLDEADF-UHFFFAOYSA-N 438.484 2.882 0 1 IFAF CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cccc4OCCOC)C3)n2)c1 1772635903 HUQLFYNVQVZXOR-UHFFFAOYSA-N 434.500 2.563 0 1 IFAF COc1ccc(N(CCc2cc[nH]c(=N)c2)C(=O)NCCCn2cncc2C)cc1OC 1857612780 NTCFJRFEHPNUNG-UHFFFAOYSA-N 438.532 2.865 0 1 IFAF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@H]1C(=O)c1c(O)ncc([C@@]2(O)CCC(=O)C[C@@H]2O)c1O 2356400746 JBHMFFSKSHTICZ-PDEXOTPJSA-N 429.513 2.852 0 1 IFAF CN(Cc1ccccc1)[C@@H]1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O 14979461 SAUVKIVZRRWJCU-LJQANCHMSA-N 436.487 2.985 0 1 IFAF CN(C(=O)NC1CCN(c2ccc(F)c(Cl)c2)CC1)C1CCN(S(C)(=O)=O)CC1 29126463 QLLGDBSPFCBZLC-UHFFFAOYSA-N 446.976 2.513 0 1 IFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95703358 XIEDEXDZGNQBHW-ZOCZFRKYSA-N 443.519 2.976 0 1 IFAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccn5)C[C@H]34)cc2)c1 95871516 LCMIBNJXNZVXOY-OASJLCFRSA-N 441.531 2.797 0 1 IFAF Ic1ccc(CN[C@H]2[C@@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3C3(OCCO3)[C@H]6[C@@H]52)cc1 169296544 RWAPBWHKJIEQJV-DDLXHHJPSA-N 435.305 2.880 0 1 IFAF CC(C)OC(=O)N1CC[C@@H](N(C(=O)c2ccc(-n3cncn3)c(F)c2)C2CC2)[C@@H](F)C1 223658094 TWYSIUSXCSWBRV-PKOBYXMFSA-N 433.459 2.968 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NCC4(O)CCC4)c3F)C2)cc1 261102373 GRDREPBWIFZBAG-HNAYVOBHSA-N 443.523 2.797 0 1 IFAF COc1ccc(Cc2nc3cc(F)c(F)c(F)c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586957052 PFLURHZYUTUMAO-UHFFFAOYSA-N 441.431 2.601 0 1 IFAF CC[C@H](C)n1ncc(I)c1-c1nc2cc(S(N)(=O)=O)ccc2[nH]1 587181433 QRIQGWCUPGVKRQ-QMMMGPOBSA-N 445.286 2.649 0 1 IFAF COC(=O)[C@]1(c2ccc(Br)cc2)CCc2nc3nc(O)nc(O)c3cc2C1 587366116 JXHKFSCXXOXYTH-LJQANCHMSA-N 430.258 2.798 0 1 IFAF CN1CCc2cn(C)nc2[C@]12C(=O)Nc1cc(Br)c(Br)cc12 963954085 GPAKLTOQFOIQFS-OAHLLOKOSA-N 426.112 2.629 0 1 IFAF CNC(=O)[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(OCC(C)(C)O)c3Cl)C2)cc1 1772644510 DVZDVCYNWOMMOO-WMLDXEAASA-N 448.951 2.787 0 1 IFAF COCCCN1C(=O)[C@H](CC(=O)NCc2cccs2)[C@]2(C(=O)OC)CCCCC=C12 203464182 HVILQCGWOGLLRH-HTAPYJJXSA-N 434.558 2.867 0 3 IFAF COc1c(N2C[C@H](CN)[C@@H](C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 1904648 FNLVMYDBCGAHSS-ZANVPECISA-N 443.397 2.756 0 1 IFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cccnc2SC)C1 82198235 LTNKNARHKDGWEY-LNLFQRSKSA-N 437.606 2.727 0 1 IFAF C[C@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccc(F)cc1 95581235 ASDFSRNMHPUURW-MRXNPFEDSA-N 428.483 2.512 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@@H](C)NC[C@@H]1C 95688273 VZUNZOIZJCTHIO-YZZKKUAISA-N 439.556 2.961 0 1 IFAF CNC(=N)N1C=CC[C@@]2(C1)[C@@H]1CC[C@H]3CCCC[C@H](OC)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1 103524755 WQQAKTKDRZKHIO-SXUJLHSDSA-N 429.561 2.868 0 1 IFAF biogenic,in-vitro CCCS(=O)(=O)Nc1ccc(Cl)c(C(=O)Nc2cnc(NC(C)=O)nc2)c1F 142145317 SRBBOMBEHYDUNG-UHFFFAOYSA-N 429.861 2.632 0 1 IFAF CC(C)(O)CC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147577083 RWYJJIZNTJVITE-KDURUIRLSA-N 431.577 2.763 0 1 IFAF NC[C@@H](c1ccc(Cl)nc1)N1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1 206941138 HRDNQTRURDVWED-KRWDZBQOSA-N 427.915 2.735 0 1 IFAF CS(=O)(=O)c1ccc(-c2cnc3cnc(-c4cccc(S(C)(=O)=O)c4)cn23)cc1 473154603 JCWRFXIZEJWPNZ-UHFFFAOYSA-N 427.507 2.870 0 1 IFAF O=C(N[C@@H](Cc1nc2c(F)cnc(Br)c2[nH]1)C(=O)O)OCc1ccccc1 587202205 GOHFVQSYCJRVRU-NSHDSACASA-N 437.225 2.782 0 1 IFAF COc1cc2c3c(c1)O[C@]1(C(=O)Nc4cccc(I)c41)[C@@H](C2)C3=O 587426517 CXUMUISACIMYJK-XTZNXHDOSA-N 433.201 2.895 0 1 IFAF COc1ccc(CCCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1OC 587925942 UDZHOKCOMCUQLF-UHFFFAOYSA-N 445.541 2.776 0 1 IFAF O=C1CC[C@@H](C(=O)N2CCN(c3nccc(Oc4cc(Cl)cc(Cl)c4)n3)CC2)N1 1857633951 UNICKPQOHMBQJB-HNNXBMFYSA-N 436.299 2.503 0 1 IFAF Cc1c(O)c(=O)ccn1CCNC(=O)c1cc2ccc(OCc3ccccc3)cc2oc1=O 1911579998 VAEIFKJGBUEIRQ-UHFFFAOYSA-N 446.459 2.978 0 1 IFAF CC(=O)OCC=C(CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H](O)[C@]2(C)O)COC(C)=O 2356687973 HUZGDXVKSFMCQX-RQTGPBHBSA-N 440.577 2.754 0 1 IFAF CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NCCCOC)cc21 2487766 NSBYYIMMMDJVBD-IEBWSBKVSA-N 433.549 2.876 0 1 IFAF CC(=O)S[C@@H](CC(=O)N1CCC[C@H]1C(=O)O)C(=O)c1ccc(Br)cc1 27314215 OGAYJFQSMSLPAW-KBPBESRZSA-N 428.304 2.746 0 1 IFAF N[C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ncccn2)no1)Cc1cc(F)c(F)cc1F 45254609 GICQAJPKFGUIDE-WBMJQRKESA-N 432.406 2.568 0 1 IFAF COc1cc2nc(N3CCN(C4CCCCC4)CC3)nc(NC[C@H](C)O)c2cc1OC 82129813 ALEJURWRAIDNQA-INIZCTEOSA-N 429.565 2.894 0 1 IFAF CCS(=O)(=O)N[C@@H]1CC[C@@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@@H]1CO 95675134 DNFBTYFNFJSDKD-PWRODBHTSA-N 432.542 2.530 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)NC3CCCCC3)ccc2O[C@@H]1CN(C)C 95854114 VXFJIZOVTNBNAE-GSHUGGBRSA-N 446.592 2.923 0 1 IFAF 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437.525 2.956 0 3 IFAF CC[C@@H](CO)Nc1nc(NCc2ccccc2)c2nc(NCCCO)n(C(C)C)c2n1 13538310 OJRTVAGTPUZAKG-KRWDZBQOSA-N 427.553 2.996 0 1 IFAF CCOC(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1 103259025 RTSMVUOJXZZPIK-UHFFFAOYSA-N 445.501 2.816 0 1 IFAF COCC(=O)NC1(c2nc(-c3ccc(C)c(NC(=O)c4cnc5ccccn45)c3)no2)CC1 206108851 CYBYWHSMZVHBDF-UHFFFAOYSA-N 446.467 2.697 0 1 IFAF C[C@@H]1CN(c2ncc([C@@H](O)CO)cc2F)CCN1C(=O)Nc1nc2ccc(F)cc2s1 219085942 GWEKEPTYZIALJB-BZNIZROVSA-N 449.483 2.738 0 1 IFAF CC[C@@]1(C[C@@H](N)C(=O)O)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963417094 QJRMLDNCKYYZOV-YIGJPRQDSA-N 435.480 2.727 0 1 IFAF NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@@H]2Cc2ccccc2)cc1 1857634489 ZQMJRMGRRHWVKV-QHCPKHFHSA-N 449.576 2.903 0 1 IFAF c1ccc(CNCc2ccc(CN3CCNCCCSCCCNCC3)cc2)nc1 22451156 FGBPUOCVXGNHPY-UHFFFAOYSA-N 427.662 2.880 0 1 IFAF Nc1c(F)c(N2C[C@@H](N)[C@H](c3ccccc3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 38800632 XSGFILXQOLRWHQ-DZGCQCFKSA-N 440.450 2.826 0 1 IFAF 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N=C(N)NC(=O)c1nc(Cl)c(NCCc2ccc(OCc3ccccc3)cc2)nc1N 653866807 XAYSRBRUFLCMDR-UHFFFAOYSA-N 439.907 2.569 0 1 IFAF O=C(NCc1ccncc1)c1cc([C@]2(C3CC3)N[C@H](C(=O)O)Cc3cccc(F)c32)c[nH]1 962896198 AUFKXVRQNVGTQZ-RDPSFJRHSA-N 434.471 2.731 0 1 IFAF Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)[C@@H](c3ccccc3F)C2)cn1 1772612370 NOIHCLILHXRIAE-OAQYLSRUSA-N 431.533 2.744 0 1 IFAF Cc1ccc(-n2nc3c(N4CCC(C(=O)N5CCN(C)CC5)CC4)nnc(C)c3c2C)cc1 15942919 VPGRVAQQXHHYHD-UHFFFAOYSA-N 447.587 2.731 0 3 IFAF CCOC(=O)c1cnc(N(Cc2ccccc2)N2C(=O)C=C(C)C2=O)nc1C(F)(F)F 13818118 UCHODCTVESPVMA-UHFFFAOYSA-N 434.374 2.909 0 1 IFAF Cc1cccc2c1O[P@@](=O)(OC[C@H]1C[C@@H](F)[C@@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 29389809 IYKVVAGXWCLMQP-KNDFWCDDSA-N 436.336 2.788 0 1 IFAF CCCCNC(=O)CC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)C(=O)NCCCC 40402960 JTWXAHVVKHHRHX-GOSISDBHSA-N 425.595 2.563 0 1 IFAF Cn1cnc(-c2ccc(N)c(NC(=O)c3ccc(N4CCC5(CCNC5)CC4)nc3)c2)c1 40897390 QNKFAFLRGQUIPR-UHFFFAOYSA-N 431.544 2.897 0 1 IFAF 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CCNC(=O)c1cc2c(-c3cc(OCC(N)=O)c(Cl)cc3Cl)nc(N)nc2s1 37246119 FXDPYZMMXPTNNY-UHFFFAOYSA-N 440.312 2.861 0 1 IFAF O=C1NCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085232 UDXVLXLJQSAPSD-PZJWPPBQSA-N 446.507 2.884 0 1 IFAF CNC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 82172656 ZWCPITFPZJTTQP-IMFGXOCKSA-N 446.592 2.789 0 1 IFAF CCCCO[C@H]1C[C@@H](C(=O)NCCO)N(C(=O)c2ccccc2OCc2ccccc2)C1 82199131 ZJEFNPLODGWJRY-UNMCSNQZSA-N 440.540 2.774 0 1 IFAF CCN1[C@H](C(=O)N2CCCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]21 95881479 IVBSCMTWKAMHGA-RLBLXZPPSA-N 439.531 2.650 0 1 IFAF COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]5CN6C[C@@H](C)[C@@H](CC[C@@]52COC(C)=O)[C@]63O)CC[C@@H]41 95919476 SSBBDAORPHDCOF-RSXMBDRWSA-N 429.557 2.896 0 1 IFAF biogenic,in-vitro CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NCCN2CCOc3cc(F)c(F)cc32)CC1 101441322 LQJDCNJOZWJUNO-IYBDPMFKSA-N 431.549 2.640 0 1 IFAF COC1CCC2(CC1)Cc1ccc(-c3ccn(C4CC4)c(=O)c3)cc1[C@]21N=C(N)N(C)C1=O 141119298 LWLKPWXHMCISOA-NSBKXYHSSA-N 446.551 2.964 0 1 IFAF O=N[C@H]1CCc2cc(-c3[nH]c(C(=O)NCCN4CCOCC4)nc3-c3ccncc3)ccc21 169686171 IRBGRSTUDYOWRY-FQEVSTJZSA-N 446.511 2.954 0 1 IFAF COC(=O)C[C@@]1(CNC(=O)OCc2ccccc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587426718 AVMQPOARJMTLDD-HXOBKFHXSA-N 425.437 2.671 0 1 IFAF Cc1cc2c(cc1O)[C@@H](c1cc(C(F)(F)F)ccc1N(C)CC(=O)O)N[C@H](C(=O)O)C2 963521312 AZHZRDRTPAKTHS-KXBFYZLASA-N 438.402 2.929 0 1 IFAF O=S1(=O)CC[C@H](CNc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)C1 1772610480 JYSRNWDCGVBURG-SECBINFHSA-N 439.943 2.583 0 1 IFAF Cc1ccc2c(N)c(C(=O)NCCc3c(F)cc(N4CCNCC4)cc3F)sc2n1 1857586404 YJHKXWFZUOKRLM-UHFFFAOYSA-N 431.512 2.847 0 1 IFAF CC(=O)OCC[C@]1(CO)CC[C@]2(O1)[C@H](C)CC[C@H]1[C@]2(C)CC[C@H](O)[C@@]1(C)COC(C)=O 2356627866 YVZWXZJOBRCDOQ-VAVNUEAYSA-N 440.577 2.996 0 1 IFAF O=C1C(=O)N(CCCN2CCOCC2)[C@H](c2cccnc2)[C@@H]1C(=O)c1cc2ccccc2o1 1810040 FMPIUODJTJJNML-FGZHOGPDSA-N 447.491 2.502 0 1 IFAF CC(C)OC(=O)c1cc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)cc(C(=O)OC(C)C)c1 8016681 XBGRXJILLRDHNG-XMTFNYHQSA-N 433.457 2.634 0 1 IFAF Cc1ccc(CCNC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)cc1 8588769 BNEHJINPKPICDH-UHFFFAOYSA-N 436.917 2.502 0 1 IFAF COc1cc(C[C@H]2[C@@H](O)OC[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1OC 15271223 ADGULOHTKSMBCP-PXAQALGRSA-N 432.469 2.816 0 1 IFAF biogenic,in-vivo C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)C 95854830 VABJLQQHMRLJOL-PMAPCBKXSA-N 439.556 2.650 0 1 IFAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@H](CO)[C@@H]1O2)C1CCC1 95899495 PRYLYKQBYRUEPT-VARILPKDSA-N 428.529 2.822 0 1 IFAF C[C@@H]1[C@@H]2C3=CC(N4CCN(C)CC4)=CC[C@H]3[C@H](Cc3ccc(N4CCN(C)CC4)cc32)N1C 100931749 FWNZWKBCHJMASF-JXCSDODESA-N 447.671 2.858 0 1 IFAF CS(=O)(=O)Cc1ccc(-c2cc(OCc3ncccc3C(N)=O)c3cccnc3c2)cn1 147830639 PIGVCKKSSSRKSY-UHFFFAOYSA-N 448.504 2.914 0 1 IFAF CC1(C)CN(c2ccc(Nc3ncc4c5ccncc5n([C@@H]5CCNC5)c4n3)nc2)CCN1 169706788 VEXCIVPFYUARDM-QGZVFWFLSA-N 443.559 2.841 0 1 IFAF Cc1ccc([C@@H](Nc2c(Nc3cccc(C(=O)N(C)C)c3O)c(=O)c2=O)[C@H]2CCCO2)o1 207389328 XEJUWHPWBDYKSK-WBVHZDCISA-N 439.468 2.667 0 1 IFAF COc1cccc(S(=O)(=O)N2CCO[C@@]23CCN(C(=O)Nc2ccccc2)C[C@H]3F)c1 261095828 FIUPMMAMNDLSNH-TZIWHRDSSA-N 449.504 2.688 0 1 IFAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1C[C@@H]2C(Br)=NO[C@H]2C1 473156054 SHWQLRPDJNVQSQ-KKUMJFAQSA-N 438.322 2.688 0 1 IFAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587454223 VRIHHQMBBASGEA-AOSWFRPUSA-N 427.478 2.944 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2C2(CCN(CCN3CCOCC3)CC2)N1 587773147 JKHDDTZQGDQKJZ-OAHLLOKOSA-N 426.374 2.746 0 1 IFAF COC(=O)CCn1cc([C@@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cn1 963180577 MAMFPNFHFQWFHG-HOCLYGCPSA-N 431.798 2.807 0 1 IFAF CC=C1CN2[C@H](C(=O)O)Cc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@H](COC(C)=O)C(=O)OC 2356480260 VEQWPBRKMLTDQE-GIUOSPMZSA-N 440.496 2.839 0 1 IFAF O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3C[C@@H]4CCCN[C@@H]4C3)c(F)cc2c1=O 26935648 RRZDFVOTCHLZPM-APPDUMDISA-N 444.413 2.689 0 1 IFAF COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)c3c(-c4ccccc4Cl)noc3C)[C@H]2SC1(C)C 28754725 SXMINDUFMFBCLB-RVKKMQEKSA-N 449.916 2.637 0 1 IFAF CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CCO)OC3)cc1 71330227 KTDFILJQDSUXIQ-WNSKOXEYSA-N 441.532 2.638 0 1 IFAF CN(CCN1CCCCC1)c1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1 72139767 FBIKDAGCINCIRM-UHFFFAOYSA-N 449.481 2.691 0 1 IFAF COCC(=O)NCCCCNc1nc(NCc2ccco2)c2cc(OC)c(OC)cc2n1 82118521 GHCJATVRVIORGY-UHFFFAOYSA-N 443.504 2.807 0 1 IFAF CS/C=C\C(=O)O[C@H]1C[C@](C)(O)C(=O)CC[C@]2(C)O[C@@H]2[C@H](OC(C)=O)[C@@H]1C(C)C 238752895 PETOZMLBLGBQEC-REDOIAGCSA-N 428.547 2.640 0 1 IFAF COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC/C(=C/C(=O)OCCN(C)C)[C@@H](C)[C@H]3C(=O)C[C@H]21 238758704 COOVABWZUIWIFI-HALHDPEJSA-N 449.588 2.609 0 1 IFAF CC(C)(C)[C@H]1COC(=O)CCC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 299813974 ZYRGGPKLNWJXMQ-NHCUHLMSSA-N 444.572 2.828 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@H]2C[C@H]3CCN2C[C@H]3CN(C)CCc2ccccn2)cc1 2356495434 SAKOXCJNZNGGGA-MQSCRBSSSA-N 442.629 2.553 0 1 IFAF O=C1c2ccccc2[C@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1Cc1cccnc1 95599117 QMNVEROFWCOCSQ-OAQYLSRUSA-N 426.436 2.574 0 3 IFAF Cc1nn(-c2cccc(Br)c2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)COCC(=O)O)C1 8643285 WGNHGNOGMISZOZ-GDBMZVCRSA-N 448.317 2.881 0 1 IFAF biogenic CN1Cc2cc(C(=O)N3CCc4c([nH]c5ccccc45)C3)ccc2N[C@H](CC(=O)O)C1=O 14946227 YRBQVPLXZMRHLA-HXUWFJFHSA-N 432.480 2.594 0 1 IFAF CN(C[C@H]1Cc2ccccc2O1)C(=O)CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1 14990623 UJTKAEWHGVBBDE-CLOONOSVSA-N 436.508 2.849 0 1 IFAF CN(C(=O)c1cc(C(F)(F)F)nn1C)c1ccc(S(=O)(=O)N2CCCCC2)cc1 42922017 YVCIIXMXWHGIBX-UHFFFAOYSA-N 430.452 2.890 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2 95726153 GHPDCTDSYMTGDH-VKNUZYJBSA-N 438.528 2.502 0 1 IFAF O=C(NC1CCCCC1)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2CC1CCCCC1 95866757 YXORJIUAHFVOLP-NAMDQGSHSA-N 427.589 2.841 0 1 IFAF O=C(Cc1ccccn1)N1CCCCN2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO 95875197 HHLDRMSRJWVWNH-URVUXULASA-N 444.373 2.838 0 1 IFAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1 95903697 IVUYJGYOJUFOBT-RCCFBDPRSA-N 429.344 2.938 0 1 IFAF O=C(NCC[C@H]1CC[C@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(Cl)cc1 95906937 WMVSASBZASSCOR-QYZOEREBSA-N 432.908 2.585 0 1 IFAF O=C1N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C23[C@@H]4CC[C@@H](C4)C12[C@@H]1CC[C@@H]3C1 100679449 OSVVGECYSBZWFD-JHPVIZLTSA-N 449.599 2.580 0 1 IFAF C[C@@]12NC(=O)[C@H](C[C@@]13C(=O)Nc1ccc(Cl)cc13)n1c2nc2ccc(Cl)cc2c1=O 101682609 SLZUKPXOAAHOBW-ONGXBYRLSA-N 441.274 2.883 0 1 IFAF COCCn1c(SCC(=O)N2C[C@H](C)O[C@@H](C)C2)nc2c3ccccc3nc-2c1O 102246098 WNBHIYSDQYMKTR-KBPBESRZSA-N 430.530 2.616 0 1 IFAF C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H]1CC=C[C@H](c2ccccc2)N(C)C1=O 135862963 XGCLGFYBNGRVHO-ONGXBYRLSA-N 441.478 2.656 0 1 IFAF in-vitro N[C@@H]1C[C@@H](CO)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 169706491 HKOKUJNLAMXOED-CHWSQXEVSA-N 445.495 2.882 0 1 IFAF N[C@H]1C[C@@H](CO)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 169706492 HKOKUJNLAMXOED-OLZOCXBDSA-N 445.495 2.882 0 1 IFAF Cn1nc(C(=O)O)c(I)c1-c1nc2ncc(Cl)c(Cl)c2[nH]1 587180125 MZVINBCCPFUNPH-UHFFFAOYSA-N 438.012 2.968 0 1 IFAF CCn1ccc([C@@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587767436 YYYFKWZMADXVOD-NSPYISDASA-N 438.297 2.715 0 1 IFAF O=C1COc2cc3ncnc(Nc4cccc(F)c4)c3cc2N1CCCN1CCOCC1 653730412 BIQNFLRURAXZDG-UHFFFAOYSA-N 437.475 2.960 0 1 IFAF COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](CC(=O)O)C(=O)O)c3ccccc23)cc1 1857541026 UUCQIPNGKZKTME-IBGZPJMESA-N 444.465 2.989 0 1 IFAF COc1ccccc1NC(=O)N1CC[C@H](CC(=O)O)[C@@H](CCN2CCC(C(=O)O)CC2)C1 2356806847 AIEDJLMOXXBIFY-MSOLQXFVSA-N 447.532 2.827 0 1 IFAF COc1ccc(C[C@@]2(OC(C)=O)C(=O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc1OC 15265696 AJJJAWBHPZAOKJ-HXOBKFHXSA-N 428.437 2.693 0 1 IFAF biogenic O=C1N=C(O)C[C@@]12c1ccccc1S(=O)(=O)N2Cc1c(F)c(F)c(F)c(F)c1F 27523902 FBNDRFZFPMPYHR-QGZVFWFLSA-N 432.326 2.669 0 1 IFAF C=C1C(=O)C2=C[C@H]1CCC(=O)[C@]1(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)C(C)(C)[C@H]1C[C@H]2O 34012398 XZIWCGKVUXCSPI-OGUBRAFASA-N 432.513 2.698 0 1 IFAF biogenic CNC(=O)Cn1c(=O)n(C2CCN(Cc3ccc4ccccc4n3)CC2)c2ccccc21 49033835 KATQCYLUQBDXID-UHFFFAOYSA-N 429.524 2.934 0 1 IFAF CCOC(=O)C=C1CCN(c2ccc(N3C[C@H](Cn4cc(F)nn4)OC3=O)cc2F)CC1 95583245 CASBSLYTBBQBNV-INIZCTEOSA-N 447.442 2.671 0 1 IFAF CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H]1C 95688766 ISTJSGUPMUQIIL-CKJXQJPGSA-N 448.564 2.571 0 1 IFAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NCCC)cc3C(=O)N2C)O1 95794490 FHNKDEASBVFABM-ILZDJORESA-N 446.548 2.515 0 1 IFAF C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1ccccc1)c1ccccc1 95879377 XKBCNMWGRIYQHJ-YXEPUAIDSA-N 443.547 2.890 0 1 IFAF Cc1cc(CN2CCC[C@@H](O)C2)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O 169711361 ZYEUGCBFCJKHOT-JOCHJYFZSA-N 447.535 2.970 0 1 IFAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586936463 NCBTWVOXRQXGNV-OAHLLOKOSA-N 441.556 2.582 0 1 IFAF N[C@@H](Cc1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1)c1cccc2ccccc12 587258717 RCNSTNGOVXUELN-QFIPXVFZSA-N 443.551 2.709 0 1 IFAF CC(=O)Nc1cc(F)ccc1-c1csc(-n2c(O)cc([C@H](CC(=O)O)C(=O)O)c2O)n1 587945078 KKUNXWNDOLOLQP-LBPRGKRZSA-N 449.416 2.752 0 1 IFAF CC[C@@H](C(=O)NCCCN1CCN(C)CC1)n1nc(C)c2sc3ccccc3c2c1=O 22938960 ASVLUQXSPOMHBT-SFHVURJKSA-N 441.601 2.624 0 3 IFAF O=C(CN1CCN(c2nc(-c3ccccc3)cs2)CC1)NCc1ccc2c(c1)OCO2 36372508 WQNRABNOJWBXPJ-UHFFFAOYSA-N 436.537 2.977 0 3 IFAF O=C(N[C@H]1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4ccccc4)CC3)nc12 13539198 VFTSEFLBACBUKF-QHCPKHFHSA-N 444.583 2.709 0 1 IFAF COc1cc(OC)cc(-c2cc3cnc(NCCCN4CCN(C)CC4)cc3nc2N)c1 22933803 NLUPPEQIXOCYEE-UHFFFAOYSA-N 436.560 2.946 0 1 IFAF COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccc(F)cc2)cc1OC 40406275 IGGAUACBPJXFHC-ITHMCKDVSA-N 430.432 2.844 0 1 IFAF Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCCCc4ccccc4C(=O)O)c3)cc21 73294154 JTEJQCFKTJUZAW-UHFFFAOYSA-N 430.464 2.989 0 1 IFAF CCCCOC(=O)COC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(CC)n1 82074655 KCTQBQPZFDPDDY-QGZVFWFLSA-N 448.541 2.907 0 1 IFAF C[C@H]1OC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CCC1 103303510 GBZMTTRIANSFSP-OQPBUACISA-N 428.279 2.895 0 1 IFAF CN(C)CCN(C)S(=O)(=O)c1ccc2c(c1)[C@H](c1[nH]c3ccccc3c1N=O)C(=O)N2 169692422 KWHJPRFOJFGTCN-GOSISDBHSA-N 441.513 2.832 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1 206887893 AEZZJXJIJFSUEM-QFIPXVFZSA-N 447.474 2.862 0 1 IFAF C[C@@H]1CN(c2ncc([C@@H](O)CO)cc2F)CCN1C(=O)Nc1nc2ccccc2s1 219087308 UWYWVDMYBPLDHY-WBMJQRKESA-N 431.493 2.599 0 1 IFAF Cc1nc2[nH]c(COc3ccc(S(=O)(=O)N(C)C)cc3)nc2cc1Br 586932190 VZILZIVVXQTODZ-UHFFFAOYSA-N 425.308 2.858 0 1 IFAF Cc1ccc2nc([C@@H](CCS(C)(=O)=O)NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 586936342 LVUHGNSTYVXSJN-MRXNPFEDSA-N 441.962 2.979 0 1 IFAF O=C1C[C@@H](Cc2nc3ccc(-n4cnnn4)cc3[nH]2)c2c(Br)cccc2O1 587002968 IPWKWUZIZTZUIV-SNVBAGLBSA-N 425.246 2.937 0 1 IFAF COc1cc2c3c(c1)O[C@]1(c4cccc(O)c4C(=O)c4c(O)cc(CO)cc41)[C@@H](C2)C3=O 587449475 JSLRZBQIMRGWGU-LMKMVOKYSA-N 430.412 2.834 0 1 IFAF C[C@@H](Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccnn1C 653755652 IHATZDQTQIWTFH-COXVUDFISA-N 433.516 2.849 0 1 IFAF COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](CC(C)C)P(=O)(O)O)cc1 653764437 HGAFAUVSTAEQMN-GOSISDBHSA-N 428.447 2.831 0 1 IFAF c1cc(-c2ccc3c(c2)OCO3)nc(N[C@@H]2CO[C@@H]3[C@H](NCC4CCCCC4)CO[C@H]23)n1 2356860181 UCLGJYNPHWGLIV-DAVBRLECSA-N 438.528 2.989 0 1 IFAF O=C(NCc1cccnc1)c1cc([C@H]2CCCCN2S(=O)(=O)c2cccs2)on1 61926408 NUTNWJJKZNWKHD-MRXNPFEDSA-N 432.527 2.977 0 3 IFAF C[C@H](O)[C@@H]1CN2CCc3ccc(N4CCOCC4)cc3[C@@H]2C[C@@H]1N(C)C(=O)c1ccco1 203467171 PIVHXMWQKDMERO-ZMVGRULKSA-N 439.556 2.557 0 3 IFAF O=C(c1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95795696 NJAGQZRFVGVPNU-AKFKNWHVSA-N 431.467 2.699 0 1 IFAF COc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)cc1 95866048 SZPSDRUEQWIWAP-ARNLJNQMSA-N 443.503 2.569 0 1 IFAF COc1ccccc1-n1c(SCC(=O)NCc2cccs2)nc2nncc-2c1O 103976244 BQFOTNSOECBXKW-UHFFFAOYSA-N 427.511 2.951 0 1 IFAF CC(C)Oc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@H]2N(S(=O)(=O)c2cn(C)cn2)C3)cc1 144868025 QSCFUZBKDKOVCC-AYOQOUSVSA-N 432.546 2.635 0 1 IFAF O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2CCOCC2)ccc1F 217068802 FCVXGIAFPBNNDG-NRFANRHFSA-N 427.520 2.566 0 1 IFAF Cn1ncc(NC(=O)c2csc(-c3c(F)cccc3F)n2)c1[C@H]1CC[C@H](N)[C@@H](O)CO1 221388975 VVHHOTZIQTXKSG-VBNZEHGJSA-N 449.483 2.614 0 1 IFAF CC1=C[C@H]2/C=C(\C)C[C@@H](CO)C[C@@H](O)/C=C\C(=O)O[C@@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@H]1C 238776016 IXONDWQZWWLZDF-FVTYOIRZSA-N 431.573 2.907 0 1 IFAF C[C@H](Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299830900 ZCIKFKXYSZCGTE-HNNXBMFYSA-N 439.491 2.545 0 1 IFAF CCOc1ccc(-c2nn(C(=O)c3cnn(C)c3N)c(=O)c3ccccc23)cc1OCC 587668627 DGXIONRLPAIKPU-UHFFFAOYSA-N 433.468 2.865 0 1 IFAF CCn1nccc1C(=O)C[C@]1(C(=O)OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587760774 QODJDPYZWJWFJM-WYRIXSBYSA-N 438.297 2.980 0 1 IFAF Nc1ncc(-c2cc(N3C[C@H]4C[C@@H]3CO4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653667748 SKMKJBYBPYBDMN-VXGBXAGGSA-N 440.401 2.545 0 1 IFAF COC(=O)c1cc([C@]2(C)N[C@H](C(=O)O)Cc3cccc(OC(F)(F)F)c32)ccc1O 962623362 BKJPVWKPOAWVKQ-DJJJIMSYSA-N 425.359 2.940 0 1 IFAF Cn1ccc(C(=O)C[C@]2(C(F)F)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)n1 962719115 RYKUSOAOXNDZDH-DYVFJYSZSA-N 435.324 2.910 0 1 IFAF C[C@]1(c2c[nH]c(C(=O)NC[C@H]3CCCO3)c2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962730614 OKVIKRDAZDPAPY-LDBYXDLTSA-N 435.446 2.833 0 1 IFAF O=C1N[C@@H]2CS[C@@H](CCCCC(=O)N3CCN(CC=Cc4ccccc4)CC3)[C@H]2N1 2356756204 FWWCHTFGZADARC-URVUXULASA-N 428.602 2.570 0 1 IFAF Cc1cc(CN(C)[C@H]2CCCC[C@@H]2N(C)c2nc(N)n3nc(-c4ccco4)nc3n2)no1 13612404 WJMISHYGQPAYRU-HOTGVXAUSA-N 437.508 2.537 0 1 IFAF CC(C)[C@@H]1NC(=O)[C@H]([N+](=O)[O-])Cc2cn(c3ccccc23)C(=O)c2ccccc2NC1=O 14682446 CHXSSXCFGPZMCJ-UXHICEINSA-N 434.452 2.611 0 1 IFAF biogenic COc1ccc2c(=O)cc(C(=O)N[C@H]3CCCN(Cc4ccc5c(c4)OCO5)C3)oc2c1 40810620 DWQFUFCYKVFGPY-INIZCTEOSA-N 436.464 2.925 0 1 IFAF CNc1nc2sc3c(NCCN4CCOCC4)ncnc3c2c2c1COC(C)(C)C2 64538980 XFOVLZCCWBZMHW-UHFFFAOYSA-N 428.562 2.877 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)c2ccccc2OCc2ccccc2)C1 82199130 ZJEFNPLODGWJRY-IRLDBZIGSA-N 440.540 2.774 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(C)=O)[C@H](C)CO2 95689821 ADNFOFPYARHFIV-GCKMJXCFSA-N 433.549 2.778 0 1 IFAF Cc1ccc(NS(=O)(=O)/C=C/c2ccc(Br)cc2)c(S(N)(=O)=O)c1 143655871 HWNKAJDTOOPJAM-CMDGGOBGSA-N 431.333 2.818 0 1 IFAF O=C(CC1COC1)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147570507 LJYQDVKZJSSWJS-PUZFROQSSA-N 429.561 2.639 0 1 IFAF NC(=O)[C@@H]1CCCN1C(=O)CCCCN1CCN(c2cccc(Cl)c2Cl)CC1 169310359 IOKLCJAMAWQQLC-KRWDZBQOSA-N 427.376 2.762 0 1 IFAF CC(C)(C)[C@H]1C(=O)[C@@H](C2=Nc3ccccc3S(=O)(=O)N2)C(=O)N1Cc1ccc(F)cc1 169719339 RZYXKAGFXGHURZ-PKOBYXMFSA-N 443.500 2.790 0 1 IFAF Cc1ccc(-c2noc([C@@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)cc1F 218203419 CQNIUVQCNAZHDZ-LALPHHSUSA-N 428.424 2.853 0 1 IFAF C[C@@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(Br)cn1 221677476 RBAOXXAHDHLUBH-JRKPZEMJSA-N 426.246 2.652 0 1 IFAF CC(=O)N[C@@](C)(c1cccc(C(F)(F)F)c1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1 587114851 XQFTVQYZTVIMIO-KRWDZBQOSA-N 426.420 2.629 0 1 IFAF CS(=O)(=O)c1ccc([C@@]2(CO)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cc1 587608396 QJGAAUIMEHIVTB-SIKLNZKXSA-N 426.446 2.645 0 1 IFAF CCc1cnc2c(N)c(C(=O)NCCc3ccc(N4C[C@@H]5CC[C@H](C4)N5)cc3)sc2n1 1857587771 TVKGACZKSOSIKZ-CALCHBBNSA-N 436.585 2.749 0 1 IFAF COc1ccc(CN2C(=O)[C@@H](C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1 61959689 WAMGTYHZADDLPA-QGZVFWFLSA-N 445.527 2.554 0 3 IFAF NS(=O)(=O)c1ccc(-n2ncc3c(O)nc(SCc4ccccc4F)nc32)cc1 2457650 LKOGNQNIRLEENE-UHFFFAOYSA-N 431.474 2.600 0 1 IFAF COc1ccc(-c2onc(-c3ccccc3F)c2C(=O)NCCOCCO)c(OC)c1 2485112 LTELWGKGBPNJDM-UHFFFAOYSA-N 430.432 2.904 0 1 IFAF Cc1cccc(NC(=O)Cn2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c3ccccc32)c1 8648283 ATSCEESUYQQGFS-UHFFFAOYSA-N 443.459 2.887 0 1 IFAF Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCC[C@@H]2C)C1 13131786 PPZYXLPJPZNQIS-AFYWVDPBSA-N 438.594 2.611 0 1 IFAF CN1CCN(CNC(=O)c2[nH]nc3c2C[C@@H]2[C@H]4CCc5cc(O)ccc5[C@@H]4CC[C@]32C)CC1 28528605 RKHKHZBNBPXUKB-AIFZUELHSA-N 449.599 2.620 0 1 IFAF COc1cc2cncc([C@@H](C)c3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC 28881933 JCTTXTFNXRWTHE-CYBMUJFWSA-N 437.500 2.797 0 1 IFAF CCN(CC)CCOc1ccc(-c2cc(C(=O)N[C@H]3CCNC3)c(NC(N)=O)s2)cc1 40862512 VGSZOTPVMSLYQF-INIZCTEOSA-N 445.589 2.718 0 1 IFAF CCCCNC(=O)CC[C@H](NS(=O)(=O)c1cc(C)ccc1Cl)C(=O)NCCCC 40901575 NSXPDQBWIVSVJB-KRWDZBQOSA-N 446.013 2.908 0 1 IFAF Cn1cc(-c2c[nH]c(=O)c(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)cn1 84713823 YQNXDEQPYRYJGP-IBGZPJMESA-N 434.525 2.572 0 1 IFAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC)C[C@H](C)[C@H](OC)CN(C)C2=O 95686805 ZKXZAESSWRMLPB-TWOQFEAHSA-N 433.549 2.778 0 1 IFAF COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)N[C@H]3c4ccccc4N[C@H]3C2=O)CC1 195349552 VQVKAYGUPIBMRC-PDIWNELESA-N 449.555 2.683 0 1 IFAF CC(C)Oc1cccc(CNc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205029171 PLGRRHSWMIIOLF-NVMNQCDNSA-N 447.499 2.883 0 1 IFAF COc1cc(Nc2nccnc2NS(=O)(=O)c2cccc(NC(C)=O)c2)cc(OC)c1 299821482 KNYZCVPWIDRLCD-UHFFFAOYSA-N 443.485 2.997 0 1 IFAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)CSc1nnc(O)nc1O 587866536 MQTUMONMFVGLLU-UHFFFAOYSA-N 441.391 2.996 0 1 IFAF Cn1cc(-c2ccnc(Nc3cccc(Cn4nc(-c5cnn(C)c5)ccc4=O)c3)n2)cn1 653703240 ZPPSZAJURBXEBB-UHFFFAOYSA-N 439.483 2.626 0 1 IFAF O=C(O)C(=O)Nc1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1 653833266 TUXCPGXDTVELQJ-UHFFFAOYSA-N 431.040 2.815 0 1 IFAF C[C@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@@]2(CCc3cc(CO)ccc32)C1=O 1857744431 VYYXMRNGLDORDI-WGDIFIGCSA-N 447.535 2.700 0 1 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)CCc1cccs1 61907865 OZQSLYHNCRNUDA-SFHVURJKSA-N 426.947 2.830 0 3 IFAF CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)O)[C@]21C 27186872 QJQBZYLPTCSSKN-KPNLZMSGSA-N 438.561 2.831 0 1 IFAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CC1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95689984 VQXGITUCISALNO-VWKPWSFCSA-N 445.560 2.778 0 1 IFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2CCc1ccccc1 95879419 URARFGRBESSCHG-VGCGRUFVSA-N 444.531 2.895 0 1 IFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5C[C@@]5(N)C4)cn3)nc2n1C1CCCC1 118707782 IDEHOUYXOQLYHG-VOIUYBSRSA-N 446.559 2.924 0 1 IFAF CCS(=O)(=O)Nc1ccc(Oc2cncnc2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146725111 XAARGHYZIMMIKR-UHFFFAOYSA-N 425.470 2.878 0 1 IFAF CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1 203849927 QWHWBRJONVHBPD-UHFFFAOYSA-N 436.537 2.924 0 1 IFAF COc1cc2c3c(c1)O[C@]1(CC(=O)NCC14CCN(C(=O)OC(C)(C)C)CC4)[C@@H](C2)C3=O 587444864 RGYOUSKRJQMPFC-UPCLLVRISA-N 442.512 2.719 0 1 IFAF CNc1ncc2cc(-c3ccc(N4CCCC4=O)cc3Cl)c(=O)n(CCCN)c2n1 653869518 DGXXCBLTBPDFKB-UHFFFAOYSA-N 426.908 2.629 0 1 IFAF Cn1ncc(-c2nn(C)c3ncnc(NCCC(=O)O)c23)c1-c1ccc(C(F)(F)F)cn1 1772598920 PMEFUWBRVHNNNJ-UHFFFAOYSA-N 446.393 2.731 0 1 IFAF CCNC(=O)Nc1cc(-n2cc(Br)cn2)c(C(=O)Nc2cccnc2)cn1 1857551660 MHDUFODFABPRAE-UHFFFAOYSA-N 430.266 2.819 0 1 IFAF O=C1COc2ccc(-c3ccc(N4C[C@H](CNC(=O)C(F)F)OC4=O)cc3F)cc2N1 1857630544 AKLDQVGRVFDFRB-LBPRGKRZSA-N 435.358 2.530 0 1 IFAF CC1(C)CN(C(=O)c2ccccc2F)C[C@H]2CN(C(=O)COc3ccccc3)CCN21 2356729766 HRLMDTPPMZUDEV-GOSISDBHSA-N 425.504 2.652 0 1 IFAF C/C=C\C=C\C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)/C(C)=C\C)c3)=NO2)C[C@H]1C(N)=O 13478827 HDEZDYWBJBSWFK-OBRVHYTLSA-N 436.512 2.673 0 3 IFAF COc1ccc(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(C(=O)c5ccccc5)C4)nc2-3)cc1 103990930 OJGYAAKTLXSREQ-GOSISDBHSA-N 444.495 2.543 0 3 IFAF Cc1nc(CO)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 1484178 PYGFPKLNGWVHGK-UHFFFAOYSA-N 427.468 2.604 0 1 IFAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCOC(C)C)c21 2459229 ATFUQXXKTHGALY-UHFFFAOYSA-N 433.368 2.842 0 1 IFAF O=C(O)[C@@H]1CN(CCCP(=O)(O)O)CCN1CCC(c1ccccc1)c1ccccc1 26737345 VDQHHCNKARUPDD-QFIPXVFZSA-N 446.484 2.847 0 1 IFAF Cc1noc(C)c1-c1ccc([C@]2(CN3Cc4ccc(F)cc4C3=O)NC(=O)NC2=O)cc1 35970330 VGUBUIARGUEDGV-QHCPKHFHSA-N 434.427 2.788 0 1 IFAF Cc1cc(C(=O)N2CC(O)C2)ccc1[C@H]1CCCN1C(=O)c1cc(Cl)c(O)cc1O 40891886 WGQJLWUFEODORK-GOSISDBHSA-N 430.888 2.854 0 1 IFAF OC[C@H]1O[C@@H](n2ccc3c(SCc4ccc(Cl)c(Cl)c4)ncnc32)[C@H](O)[C@@H]1O 40934108 NVNAWNZGRGJAAA-ATNYBXOESA-N 442.324 2.642 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95716982 VFCWJKASGFIUHM-HAWJVFJJSA-N 437.540 2.950 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95854954 XZCLZSCKQUIJEK-ZOCZFRKYSA-N 426.517 2.770 0 1 IFAF O=C(NC1CCCCC1)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC1CCCCC1 95879506 ANRXQALTGPXPDX-JVODISISSA-N 427.589 2.841 0 1 IFAF O=C(C[C@@H]1C=C[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1 95906665 XHVPXRPDTSKFBG-ZCNNSNEGSA-N 435.952 2.663 0 1 IFAF CC(C)(O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 96175459 MFYUYFBKZJPGFN-UHFFFAOYSA-N 432.488 2.608 0 1 IFAF NC[C@H]1CN(c2ccc3nnc(C(F)(F)F)n3n2)C(=O)C[C@@H]1c1cc(F)c(F)cc1F 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CCCCO[C@H]1C[C@H](C(=O)NCCCSC)N(C(=O)c2cc(OC)ccc2OC)C1 82219477 MSXIGJPEWWXLLG-PKOBYXMFSA-N 438.590 2.973 0 1 IFAF COc1ccc(NS(=O)(=O)c2ccc(-n3cccn3)cc2)cc1N1C[C@H](C)N[C@H](C)C1 95598515 LJFFJGLAKTWTDO-CALCHBBNSA-N 441.557 2.868 0 1 IFAF O=C(Cc1ccccn1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95869514 CUEGKABNDJEYDB-MVERNJQCSA-N 445.494 2.628 0 1 IFAF CCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1 95899283 RYECPGKWYGDOHH-UPSSIMKTSA-N 431.533 2.661 0 1 IFAF Cc1ccc2nc(C)c(-c3cc4nc(N5CC(O)C5)cc(NC5CCOCC5)n4n3)nc2c1 118839253 ISMFGXFEMKZKGQ-UHFFFAOYSA-N 445.527 2.728 0 1 IFAF Cc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(-n3ccnc3C)n2)n1 143107795 ZJQACEHBAXTQEC-UHFFFAOYSA-N 440.515 2.659 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)CC1 253701771 YNJVCNKZQNAPMV-MOYUQDPVSA-N 435.568 2.651 0 1 IFAF CN(C)S(=O)(=O)c1cccc2nc(CNC(=O)c3cccc(C(F)(F)F)c3)[nH]c12 587111758 OTQYVAUXHDUCAL-UHFFFAOYSA-N 426.420 2.762 0 1 IFAF CCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587575449 BMAFYLAJPGXNSI-YWBKXGLFSA-N 425.437 2.715 0 1 IFAF CN(C(N)=O)c1nc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1 1772648173 QOCXSMWNSDMPMQ-DEOSSOPVSA-N 427.464 2.927 0 1 IFAF COc1ccccc1OCCN1CC[C@@H](NS(=O)(=O)c2cc(Cl)ccc2F)C1 1772657512 QBUHVNQVGWOLPV-OAHLLOKOSA-N 428.913 2.919 0 1 IFAF CCO[C@]12C[C@@H]3[C@H](CC[C@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@]34C)[C@](C)(O)C1=CC(=O)O2 2356610523 NZODKLNVRDZHSD-FMBQCYJXSA-N 436.545 2.872 0 1 IFAF O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1 790093 UJNHFQCIEGWRMJ-GGAORHGYSA-N 448.498 2.775 0 1 IFAF O=C(O)C[C@H](O)C[C@H](O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)n1cnnn1 3801965 XVOGPTRLJJHROM-BGGMYYEUSA-N 442.422 2.511 0 1 IFAF C[C@H]1C[C@H](C)CN(S(=O)(=O)N2CCC[C@@H](C(=O)NCc3ccccc3Cl)C2)C1 15962706 WALVRSGRPJYAPS-XYJFISCASA-N 427.998 2.891 0 1 IFAF CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCC2)CC[C@@H](N[C@H]2CCOC[C@H]2F)C1 66066473 AKMCXNQIYOMGQU-RQVKXMLXSA-N 449.611 2.900 0 1 IFAF Nc1ncnc2c1ncn2CCOC[P@@](=O)(O)OCCCCCCCCCCO 72106029 QQQFNTUAEZBGSG-UHFFFAOYSA-N 429.458 2.698 0 1 IFAF COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1 95710248 NHSJQIOFULOXTH-GSHUGGBRSA-N 448.585 2.692 0 1 IFAF C[C@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1C)c1ccccc1 95879449 UCIFKPGMFRAFQW-XWMPOLACSA-N 443.547 2.986 0 1 IFAF CC(C)(Oc1cccc(Cl)c1)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(S(N)(=O)=O)(C3)C2 101102562 ZZXWSNKEDMSRRS-DJPYIJFQSA-N 426.966 2.849 0 1 IFAF COC(=O)c1cccc(Cl)c1NS(=O)(=O)c1nc2c(Cl)c(C)nc(C)n2n1 103211138 LXKVRAOBSTVVOK-UHFFFAOYSA-N 430.273 2.635 0 1 IFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4ccc(F)c(F)c4[nH]3)c2c1)N1CCOCC1 586961107 POEJXJFZCKCFDV-UHFFFAOYSA-N 446.435 2.783 0 1 IFAF CCC[C@]1(CC(=O)N[C@H]2CCOC2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575447 BMAFYLAJPGXNSI-IGCHPXFFSA-N 425.437 2.715 0 1 IFAF CC=C(C)C(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]3[C@@H](O)C[C@@H]4C(C)(C)[C@H]1C[C@@]234 2356780762 GKBCYQZLYMMXKN-KZZOXYMFSA-N 448.512 2.643 0 1 IFAF Cc1ccc(Cn2[nH]nc3c(=O)nc(C4CCN(C(=O)Cc5cccs5)CC4)nc2-3)cc1 103952478 UZBRBSDFQXVDMJ-UHFFFAOYSA-N 448.552 2.833 0 3 IFAF COC(=O)[C@]1(C)C[C@@H]2O[C@@H]2[C@]2(C)C3=C(C)C(=O)O[C@H](c4ccoc4)[C@@H]3[C@H](OC(C)=O)[C@H]21 13403918 AEXWFPMRRNPYAM-MBXBZTIQSA-N 430.453 2.728 0 1 IFAF biogenic CCOC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C 13488651 KCUIKGJJXJVGBL-PCCBWWKXSA-N 432.561 2.820 0 1 IFAF CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@H](C)N2CCOCC2)C3)s1 20109535 CBEMCKKWNKOGTB-SUMWQHHRSA-N 432.517 2.897 0 1 IFAF O=C1N[C@H]2CCN(S(=O)(=O)c3ccc4ccccc4c3)[C@@H]2C(=O)N1Cc1ccccc1 25430013 UEKSUQZEVGNZMO-SFTDATJTSA-N 435.505 2.723 0 1 IFAF biogenic CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)Nc3ccccc3)C4)cc2)CC1 95603919 GPIRMZIWATXULY-UHFFFAOYSA-N 445.527 2.962 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(C)=O)[C@H](C)CO2 95689824 ADNFOFPYARHFIV-ZOCZFRKYSA-N 433.549 2.778 0 1 IFAF O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 95795286 CSXAVIOBTDLUSY-AKFKNWHVSA-N 431.467 2.699 0 1 IFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2ccccc2)O1)NCCc1ccccc1 95884954 CWSXDRNTEREEBO-LIONHTAISA-N 438.568 2.545 0 1 IFAF O=C(Nc1cccc(F)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1 95894352 NRBWATGGIVYVGD-BHDDXSALSA-N 439.487 2.960 0 1 IFAF O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(Cl)cc2)[C@H]1C(=O)c1cccs1 100286719 LUSNBDNOTWIJNQ-ZWKOTPCHSA-N 432.929 2.685 0 1 IFAF O=C(NCc1ccccc1)O[C@H](CN1CCN(c2ccccc2)CC1)CN1CCCC1=O 103209236 QZPVIQJHAKIIGU-HSZRJFAPSA-N 436.556 2.726 0 1 IFAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3ccccc3OC=O)C(C)(C)C2=O)cn1 116673962 NJALTNYBXXJMCF-UHFFFAOYSA-N 437.456 2.819 0 1 IFAF Cc1ccc(NC(=O)COC(=O)[C@@H]2C[C@@H]3C=C[C@@H]2C3)cc1S(=O)(=O)N1CCCCC1 169295820 QDEHMZNVCHSLCL-ZHALLVOQSA-N 432.542 2.864 0 1 IFAF O=C(NCCCCN1CCN(c2ncnc3ccccc23)CC1)c1cn2ccccc2n1 299827719 HISGEOZMKTZBBP-UHFFFAOYSA-N 429.528 2.610 0 1 IFAF CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cc1 474609909 XBHFMBJIYPVLCL-FQEVSTJZSA-N 448.541 2.629 0 1 IFAF C[C@]1(c2ccc(S(=O)(=O)NCC(=O)O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587534317 YPGARGWDBFTGCY-JOCHJYFZSA-N 429.494 2.809 0 1 IFAF CNc1ncnc(Cl)c1[C@@H]1c2scnc2C[C@H](C(=O)O)N1C(=O)OC(C)(C)C 963151540 WXMLPWGHMDZEKW-MWLCHTKSSA-N 425.898 2.964 0 1 IFAF [C-]#[N+]c1ccc(C(=O)Nc2cc([C@]3(C)C[C@@H](C(F)(F)F)OC(=N)N3)c(=O)n(C)c2)nc1 1772606992 URDLEYOXJFCRBU-KSSFIOAISA-N 434.378 2.674 0 1 IFAF C=CC(=O)N1CCC(NC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)CC1 1857574693 CUBONZWCXXXQMS-UHFFFAOYSA-N 436.299 2.876 0 1 IFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2ccc(C(F)(F)F)nc2C)C1 61897908 UANSMMSJYTZUAU-KRWDZBQOSA-N 435.468 2.507 0 3 IFAF Cc1ccc(C(=O)N2CCC[C@@H](c3nc4n(Cc5ccccc5)[nH]nc-4c(=O)n3)C2)cc1 100425718 KFMULCGTFSJPNT-LJQANCHMSA-N 428.496 2.843 0 3 IFAF CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)c1ccc(N2CCOCC2)cc1)C(C)(C)C 13588290 RMFDZNQYKLNRBN-DENIHFKCSA-N 447.576 2.891 0 1 IFAF O=C(NCCNC[C@H](O)COc1cccc2ccccc12)c1ccc(-n2ccnc2)cc1 26734301 ZXVYBVNQYMWTEB-QFIPXVFZSA-N 430.508 2.785 0 1 IFAF CCOC(=O)[C@H](CCc1ccccc1)O[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 28755622 JNGVBETXENHKFM-WTOYTKOKSA-N 439.508 2.994 0 1 IFAF O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)[C@H]1COC(c2ccccc2)=N1 49068346 RWGWFVGUGLMQMY-GOSISDBHSA-N 429.402 2.807 0 1 IFAF O=C(N[C@@H]1CCCCNC1=O)[C@@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081321 NFBMVOFWOKREMY-NVXWUHKLSA-N 441.557 2.524 0 1 IFAF CCN1[C@@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]1[C@@H](C(=O)N1CCCCC1)[C@@H]2CO 95879695 AXGGYOVEBJLLFM-LGKPFJOYSA-N 425.573 2.802 0 1 IFAF O=c1nc(N2C[C@H](F)[C@H](F)C2)[nH]c(N[C@@H]2CCCNC2)c1-c1ccc2ccccc2n1 221552105 YWNWDJLXTYWLRL-OAGGEKHMSA-N 426.471 2.645 0 1 IFAF Cc1cccc(C(=O)N2CCOC[C@H]2Cc2cc(-c3ncon3)ccc2F)c1-n1nccn1 222186818 OQWDRLJUBNCFEY-GOSISDBHSA-N 448.458 2.849 0 1 IFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(F)cc(F)c3[nH]2)cc1 586940671 ZTEFIBUAVRCTLB-KRWDZBQOSA-N 434.468 2.792 0 1 IFAF COC(=O)[C@]1(CC(=O)c2cnn(C)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587762769 FXOCNBGUAOJRQX-GIGQVBGESA-N 438.297 2.806 0 1 IFAF CCn1cc([C@]2(CN3CCOCC3)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587763935 NLGFLGHGDDUGTN-XOBRGWDASA-N 437.357 2.915 0 1 IFAF Nc1nc(F)nc2c1ncn2[C@H](NC(=O)OCCc1ccccn1)C(Cl)(Cl)Cl 1857607899 ZCBXDBMFSLEIAZ-LBPRGKRZSA-N 448.673 2.780 0 1 IFAF COc1ccc([C@@H]2[C@@H](C(=O)N3CCCN(C)CC3)CC(=O)N2c2ccc(OC)cc2)cc1 206494880 XNKKBRRTPVBLSJ-LADGPHEKSA-N 437.540 2.962 0 3 IFAF N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1c1ccc(O)cc1 38940907 YLEJQHLTZCZLCP-MAUKXSAKSA-N 441.434 2.950 0 1 IFAF C[C@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 40834450 KLPPCDHCQOJYKU-FRGXQRQMSA-N 437.584 2.825 0 1 IFAF CN1CCC(NCc2ccc(-c3cccc(S(=O)(=O)NC[C@@H]4CCCO4)c3)cc2)CC1 84854163 NNUVUXVSCFWCLA-QHCPKHFHSA-N 443.613 2.995 0 1 IFAF O=C(Nc1ccc(P(=O)(O)O)cn1)[C@H](CC1CCCC1)n1cnc(C(F)(F)F)c1 95556115 BSGKRWCDWPMZIQ-ZDUSSCGKSA-N 432.339 2.860 0 1 IFAF CN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1ccccc1 95881511 FCBXOAREBJGYON-YXPKMTABSA-N 433.483 2.887 0 1 IFAF CC(=O)Nc1ccc(S(=O)(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2)cc1 98084766 HEZJNTHQMGFIDZ-UHFFFAOYSA-N 448.504 2.823 0 1 IFAF COc1c(N2C[C@H]3[C@H](N)[C@H]3C2)c(F)cc2c1N(c1ccc(F)cc1F)C[C@H](C(=O)O)C2=O 100851418 AZKSUIDZMZYPJL-PFHKOEEOSA-N 447.413 2.541 0 1 IFAF CC(C)(O)Cn1cc(-c2nc([C@@](C)(c3ccc(-c4cnc(N)nc4)nc3)C3CC3)no2)cn1 114769395 FJPXGDSQJNAKFW-HSZRJFAPSA-N 446.515 2.854 0 1 IFAF O=C(Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12)N1CCNCC1 118237792 MVXJDZPCXDUCME-QGZVFWFLSA-N 427.459 2.786 0 1 IFAF O=C(Nc1ccc([C@H]2CNCCO2)c(F)c1)c1cnn(-c2cncc(C(F)(F)F)n2)c1 149869552 JWIDABJXMBXRBJ-OAHLLOKOSA-N 436.369 2.733 0 1 IFAF CN1CCN(CCc2ccc(NC(=O)c3ccc4nc(CC5CC(N)C5)[nH]c4c3)cc2)CC1 587255064 CSFIEXKIYDDGSI-UHFFFAOYSA-N 446.599 2.885 0 1 IFAF O=S(=O)(NCc1ccc(F)cc1)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1 587369857 QJOGFSFEGZOICX-UHFFFAOYSA-N 426.429 2.721 0 1 IFAF COc1cc2c3c(c1)O[C@]1(C(=O)Nc4cc(I)ccc41)[C@@H](C2)C3=O 587427676 KJVGAWGZHMZSBG-SGTLLEGYSA-N 433.201 2.895 0 1 IFAF CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NOCCO)cc21 1857577197 CPOUALFGGCMQDU-UHFFFAOYSA-N 431.492 2.994 0 1 IFAF CCCCC[C@@H](C(=O)NCNC(=O)[C@H]1CC[C@H](c2ccccc2)O1)[C@@H](CC)N(O)C=O 1857580863 QWJSNJDBDYZPHJ-XRXFAXGQSA-N 433.549 2.919 0 1 IFAF NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN(c2cc3ccccc3s2)CC1 1857633819 IBQYOXWYQAPNDB-LJQANCHMSA-N 435.549 2.900 0 1 IFAF CN(c1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1)S(C)(=O)=O 1857650545 JONTZUKTDXOBKU-UHFFFAOYSA-N 434.949 2.883 0 1 IFAF CCN(CC)C(=O)[C@H]1CCC[C@H](NC(=O)c2nc3ccccc3s2)CN(C)C(=O)C1 2356302197 OGRCFGVQYVFKJP-HOTGVXAUSA-N 430.574 2.912 0 1 IFAF CC1=C[C@H](CNC(=O)c2ccccn2)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356308037 LKNXZPGZTVVXCC-BHDDXSALSA-N 442.604 2.505 0 1 IFAF CO[C@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H]1C 13704216 RFULMJQZKAYMPR-RWCALKIKSA-N 427.563 2.504 0 1 IFAF 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N=C(N)c1cccc(N2C[C@H](CO)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1 653724807 YNTWFQFGHYXDEM-OAQYLSRUSA-N 435.572 2.733 0 1 IFAF C[C@H]1CN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CCO1 1772624995 LMNOTYYJQYYHJU-UONOGXRCSA-N 426.546 2.848 0 1 IFAF CC[C@H](O)[C@@H]1[C@H]2CC[C@@H]3CC=C4OC(=C5OC(=O)C(CO)=C5OC)[C@H](C)[C@@H]4[C@@H](CC2)N13 2356294215 ARCIERUQFYHBPC-AWFFNNJVSA-N 431.529 2.600 0 1 IFAF COc1cccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCN(C)C)CC(=O)N32)c1 26772212 QKRMGQWGVIDUHD-RCZVLFRGSA-N 446.551 2.813 0 1 IFAF biogenic CC(C)C[C@@H](N[C@@H](Cc1ccccc1)N[P@](=O)(O)CNC(=O)c1ccccc1)C(=O)O 28225501 INFXCMLEECQQJD-WOJBJXKFSA-N 447.472 2.807 0 1 IFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](CC(=O)O)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 29409577 IYVVNZIKCQPEJG-SPLKOUATSA-N 442.420 2.631 0 1 IFAF CC(C)n1c(=O)c(NC(=O)CCc2cccnc2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205606 NSRFRWRTBUQRDN-IBGZPJMESA-N 433.512 2.594 0 1 IFAF 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CC(=O)O[C@@H]1C(C)=CC[C@@H]2[C@](C)(CCC(C)=C3OC(=O)C[C@H]31)OC(=O)C(=O)[C@]2(O)C(C)C 2356725280 CESQHLZQMYFGMZ-GHUGBGHDSA-N 448.512 2.773 0 1 IFAF CCOC(=O)[C@H]1[C@H]2COc3ccc(C)cc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C 36389025 PJUNMOQNWHMZRM-BLZYYQICSA-N 448.519 2.867 0 3 IFAF CCOC(=O)[C@]12CCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCOCC1)C2 199205737 RWJFRVIEHZJWKD-DVECYGJZSA-N 426.513 2.511 0 3 IFAF O=C(Nc1ccc(F)cc1)[C@@H](c1cccc(F)c1)N1CCN(CC(=O)N2CCCC2)CC1 199247719 RMWYFEXFPOEWPN-HSZRJFAPSA-N 442.510 2.885 0 3 IFAF CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1[C@@H](C(=O)O)C[C@H]2CCCC[C@H]21 3831565 VXFJYXUZANRPDJ-QNDFHXLGSA-N 430.545 2.773 0 1 IFAF COc1cc(-c2oc3c(OC)c4c(c(OC)c3c(=O)c2OC)OCO4)cc2c1OCO2 14616675 IFRKPKWNSUEXHO-UHFFFAOYSA-N 430.365 2.952 0 1 IFAF biogenic COc1cc(OC[C@@H](O)CN2CCN(c3ccccc3SC)CC2)cc(OC)c1OC 26748729 JLENDPAKESTKQS-KRWDZBQOSA-N 448.585 2.996 0 1 IFAF CCC(=O)Nc1ccc(OC[C@@H](O)CNCCNC(=O)Nc2ccccc2)c(CC)c1 27179283 YINYKPDTNSGVQC-FQEVSTJZSA-N 428.533 2.749 0 1 IFAF CC(=O)O[C@@H]1C[C@](C)(O)C[C@H](OC(=O)c2ccc(O)cc2)[C@H]2[C@](O)(C(C)C)C=C[C@@]21C 31157345 VTKBDVQNTLNDPD-BFRWAMQBSA-N 432.513 2.974 0 1 IFAF biogenic Cn1c(=O)c2[nH]c(-c3ccc(COC(=O)N4CCc5ccccc5C4)cc3)cc2n(C)c1=O 40896981 VSSYIBSAPKWPMX-UHFFFAOYSA-N 444.491 2.927 0 1 IFAF Nc1ncc(-c2ccc3nccc(-c4ccncc4)c3c2)cc1S(=O)(=O)N1CCOCC1 45338127 OQJDYXLXTBJQLR-UHFFFAOYSA-N 447.520 2.962 0 1 IFAF Cc1cc2c(cc1Cl)NC(=O)[C@]2(NC(=O)CN1CCN(C)CC1)c1ccccc1Cl 95554426 JEJMGRCSHMSQSA-QFIPXVFZSA-N 447.366 2.861 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95709001 SBQYKGIHSSUGKV-VTJXTGGHSA-N 429.492 2.586 0 1 IFAF CC[C@@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(OC(F)F)cc3)ccc2NC1=O 96909534 QBHUGPKPNMGAOH-LJQANCHMSA-N 439.440 2.939 0 1 IFAF Cn1c(N2CCN[C@@H](c3ccc(Br)cc3)C2)nc(-c2ccncc2)cc1=O 116773098 UQEKIYCEBHEMQY-GOSISDBHSA-N 426.318 2.756 0 1 IFAF Cc1c(C(=O)NC[C@H]2COCCN2)sc2ncnc(Nc3cccnc3OC(C)C)c12 118824168 DSPGKEWVKNMRGA-AWEZNQCLSA-N 442.545 2.644 0 1 IFAF 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CC(C)(C)c1cc(F)c2c(=O)n(-c3cccc(-n4ccc(C(N)=O)n4)c3CO)ncc2c1 143509377 DANJNYZCLRCRPY-UHFFFAOYSA-N 435.459 2.599 0 1 IFAF Cc1ccc(-n2nc(C3CCN(C(N)=O)CC3)cc2NC(=O)c2cnn3cccnc23)cc1 145859636 WWMWJTFIQUMVHC-UHFFFAOYSA-N 444.499 2.734 0 1 IFAF CC(C)(C)c1ocnc1/C=c1\[nH]c(=O)/c(=C/c2ccc([C@H]3CCCS3)s2)[nH]c1=O 147604832 XFTBXVFAJHPFJX-NDRXOSIWSA-N 429.567 2.636 0 1 IFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC[C@H](CO)C3)cc2F)cn1 224702522 ZTRPRZPRBBKCJQ-AWEZNQCLSA-N 428.489 2.535 0 1 IFAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)C1CCOCC1 261143861 NNECCFXSSVWBTA-XUTJKUGGSA-N 442.604 2.630 0 1 IFAF CCCOC(=O)N[C@@H](CCc1ccccc1)C(=O)N1C[C@@H]2C(Br)=NO[C@H]2C1 473154433 HMESOMCFXDKCQW-JYJNAYRXSA-N 438.322 2.690 0 1 IFAF COc1cc(OCCCN(C)C)c(-c2cn3ccc(N4CCNCC4)nc3n2)cc1Cl 1857616769 GNJSNHFMGZYALH-UHFFFAOYSA-N 444.967 2.798 0 1 IFAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)CCc1cccs1 61925729 CVUMOEPITXALAW-GOSISDBHSA-N 426.947 2.830 0 3 IFAF CCOC(=O)CCCOc1ccc(OC)cc1Cc1cnc2nc(N)nc(N)c2c1C 13646403 YDVFDQCYFMIIKR-UHFFFAOYSA-N 425.489 2.819 0 1 IFAF C[C@H]1C[C@@]2(C[C@@](C)(C(=O)CSc3nc(-c4ccccc4Cl)n[nH]3)OC2=O)C(=O)O1 16319862 FTZRUURQZZDBSC-WQZPPZBRSA-N 435.889 2.814 0 1 IFAF CCc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(=O)n(CC(=O)N4CCOCC4)c32)cc1 20598060 PBHFTUDXNSRXAS-UHFFFAOYSA-N 448.445 2.936 0 1 IFAF CN[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C 28458409 WZLJYUDYRZOTKD-JPYMPUFUSA-N 445.604 2.862 0 1 IFAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(c2)CCO3)cc1CO 40762756 LCQAXSHQQXBLJK-UHFFFAOYSA-N 439.415 2.633 0 1 IFAF Cn1cc(C(=O)O)c(=O)c2cc(O)c(N3CCN(c4nc5ccccc5s4)CC3)cc21 40899368 HXAJIMZQQWRURC-UHFFFAOYSA-N 436.493 2.879 0 1 IFAF CN(C[C@H](O)c1ccccc1)c1ccc(CCNC[C@H](O)c2ccc(O)c(CO)c2)cc1 73224083 JHGYOHODXBDVBO-UIOOFZCWSA-N 436.552 2.920 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@@H](C)[C@H](OC)CN(C)C2=O 95688432 HCBZRBWAINIAIP-VWKPWSFCSA-N 433.549 2.778 0 1 IFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1 95886906 JOEKHTNVWLEBBB-KJJMTIBFSA-N 438.515 2.523 0 1 IFAF CO[C@@H]1CN(c2ncc(C(=O)O)s2)CC[C@@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl 139840932 VJLIVOQJQIHFHR-DTWKUNHWSA-N 433.317 2.808 0 1 IFAF CCOC(=O)C(CC)(CC)NC(=O)c1ccc(N2CCC23COC3)c(OCC2CC2)n1 150243753 NBBKJUPDXMTBPT-UHFFFAOYSA-N 431.533 2.701 0 1 IFAF O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@]12CCO[C@H]1C[C@@H](NC1CCOCC1)C2 169705992 CAGPJJHQNXWRMO-LMNJBCLMSA-N 439.478 2.691 0 1 IFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2cccc(CN3CCNCC3)c2)cc1 199940754 UPUNOOJBWVMHSK-UHFFFAOYSA-N 439.585 2.910 0 1 IFAF CC(C)OC(=O)N1CCC(O[C@H]2CC[C@H](Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1 473104166 OOZUGTUUVHOIQS-WKILWMFISA-N 441.550 2.596 0 1 IFAF COc1ccc(Cc2nc3ccc(OC(C)C)cc3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956518 CBAFKUFRQOWRST-UHFFFAOYSA-N 445.541 2.970 0 1 IFAF COc1ccc(Cc2nc3ccc4ncccc4c3[nH]2)cc1S(=O)(=O)N1CCOCC1 586956783 IJCJXIYCZUVVEL-UHFFFAOYSA-N 438.509 2.731 0 1 IFAF CC(=O)Nc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(C)cc(N)c2O3)cc1 587407691 CFIAYZPORXTACE-UHFFFAOYSA-N 443.525 2.724 0 1 IFAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)OCCN(C)C)[C@H](C)[C@@H]3C(=O)[C@@H](O)[C@@H]12 2356539123 DFDLSTQZQLKKOB-OJLYGHMNSA-N 449.588 2.609 0 1 IFAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@H]1C(=O)NCC(C)(C)CO 769953 JFNFVUPFUNOWTP-IFMALSPDSA-N 425.529 2.988 0 1 IFAF COc1ccccc1N1CCN(CCn2c(O)nc3cc(C(C)(C)C)[nH]c3c2=O)CC1 72114166 TVBSITAJLVQMCY-UHFFFAOYSA-N 425.533 2.559 0 1 IFAF CCC[C@H](O)[C@@H]1CC[C@H]([C@@H]2CC[C@H](C[C@H](O)CCC[C@@H](O)CC3=C[C@H](C)OC3=O)O2)O1 85643318 JYVASYGCFGLNAD-PWCOSRBESA-N 440.577 2.787 0 1 IFAF biogenic COc1ccccc1NC(=O)N[C@H]1CC[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@@H]1CO 95675391 BCMJULRZXHZHRC-UYKQMDHISA-N 441.528 2.993 0 1 IFAF COc1cccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@@H]34)cc2)c1 95795847 XIXMFKYZMQAWHS-SONWIMMPSA-N 443.503 2.569 0 1 IFAF O=C(O)CCn1c(=O)n(Cc2cc(Br)cc3c2CC(=O)N3)c2ccccc21 96270252 FZKNYRXOLCFYLB-UHFFFAOYSA-N 430.258 2.583 0 1 IFAF CC(C)NC(=O)c1onc(CS(=O)(=O)c2ccc(Cl)cc2)c1C(=O)NC(C)C 103209356 RRXDJIXMNBRJOF-UHFFFAOYSA-N 427.910 2.578 0 1 IFAF Cn1nc(C(=O)N2CCOCC2)c2c1-c1ccccc1S(=O)(=O)[C@@H]2Cc1ccccc1 112939333 SOJGBVDCCBCYCE-LJQANCHMSA-N 437.521 2.631 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1C[C@H]2CN(c3nccc(-c4cccs4)n3)C[C@@H]2C1 116822183 OURQUHFKKTXQAQ-IRXDYDNUSA-N 443.536 2.994 0 1 IFAF COc1ccc(C2CN([C@H](C)c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)cc1F 205424601 LTAJEFJIXFLORZ-CYBMUJFWSA-N 427.480 2.620 0 1 IFAF Cn1nccc1CS(=O)(=O)Cc1nc2c(Br)ccc(Br)c2[nH]1 586922811 ZXPJFIKWZOVZPE-UHFFFAOYSA-N 448.140 2.936 0 1 IFAF O=C(c1ccc2nc(Cc3csc(-c4ccco4)n3)[nH]c2c1)N1CCN(CCO)CC1 587017318 LBXWIDJPNPSSJL-UHFFFAOYSA-N 437.525 2.620 0 1 IFAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@@H]1c1nc2c(O)nc(S)nc2[nH]1 587108449 MXNUEBWNNPLNKV-SECBINFHSA-N 445.448 2.892 0 1 IFAF C[C@@H](CCN1CCN(Cc2ccccc2)CC1)CCN1CCN(c2cc[nH]c(=N)c2)C1=O 1857568282 ORSZEIXTKHXLPW-NRFANRHFSA-N 436.604 2.970 0 1 IFAF CC(=O)O[C@H]1CC[C@]23C(=O)O[C@]45CC[C@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@H]2[C@H]5CC[C@]3(O)C1 1857614294 RPIVIODUUUOQDD-ZVZNRMFRSA-N 444.524 2.835 0 1 IFAF O=C(Nc1ccc(F)cc1F)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(-c3ccccc3)cn2)[C@@H]1O 2356297657 XCWUNUBHJURYBK-ONUIULTDSA-N 442.422 2.676 0 1 IFAF CCO[C@@H]1CN(CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1 13522429 KZGHUSUHKCLMBC-QFIPXVFZSA-N 430.549 2.626 0 1 IFAF CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@H]1c2ccccc2C[C@H]1O 13740244 KUSKLLYLEMXVPL-QXUYBEEESA-N 440.540 2.648 0 1 IFAF O=C1[C@H]2CCCC[C@H]2C(=O)N1C[C@@H](CO)N1CCC(c2noc3cc(F)ccc23)CC1 87722242 RFPRZRMMLBXENH-OKZBNKHCSA-N 429.492 2.682 0 1 IFAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 95871470 RZDAJEOWHOVTSN-SCTDSRPQSA-N 448.292 2.791 0 1 IFAF COc1ccc(CN2CC(=O)N(c3cnn(Cc4c(C)noc4C)c3)C2=O)cc1OC 115733126 IJHIXTJOTUWRDT-UHFFFAOYSA-N 425.445 2.522 0 1 IFAF Cc1cc(N2C[C@H]3CN(C(=O)c4ccccc4-c4nnc[nH]4)C[C@H]3C2)nc(C(F)(F)F)n1 116821489 CSZDQGGZBSSMNQ-OKILXGFUSA-N 443.433 2.797 0 1 IFAF CN=[S@@]1(=O)C[C@@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)N1C 214011247 TYBVENNBOHKGFL-YRVHBCJASA-N 438.916 2.615 0 1 IFAF NCCNc1cc(N2CCN(C(=O)Cc3ccc(F)c(F)c3)CC2)nc2ccccc12 653837639 IUEADHDVIXHDLY-UHFFFAOYSA-N 425.483 2.775 0 1 IFAF CC(C)c1cc(-c2nnn(CC(=O)O)c2-c2cccc(NS(C)(=O)=O)c2)c(O)cc1O 1911578721 DVRHXNRNPFZZCQ-UHFFFAOYSA-N 446.485 2.603 0 1 IFAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3nnco3)ccc(F)c12 3648810 MUMHVCDCVFJSIS-UHFFFAOYSA-N 447.426 2.524 0 1 IFAF O=C1Nc2ccc(-c3ccco3)cc2C(=O)N2CCN(C(=O)COc3ccccc3)C[C@H]12 4235929 SGMVUBBMZHWZLS-HXUWFJFHSA-N 431.448 2.631 0 1 IFAF biogenic Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCOCCOCCOCCO3)c1 5729333 WUMWYQXFXMWTPA-UHFFFAOYSA-N 437.514 2.617 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@@H]12 25427910 KVNRSRYYNYXEBI-FIYPYCPBSA-N 437.456 2.514 0 1 IFAF biogenic O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2cccnc2)[C@H]1C(=O)c1cc2ccccc2o1 100281902 FMPIUODJTJJNML-VXKWHMMOSA-N 447.491 2.502 0 1 IFAF Cc1nc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)nc(C)c1Cl 116823387 SJRWBJIHRZDIPO-GJZGRUSLSA-N 441.898 2.675 0 1 IFAF CCOC(=O)c1c2c(c(C)n1C)-c1c(cc(S(=O)(=O)c3ccccc3)c(=O)n1C)CC2 169295005 HNEHLUMDRCATBN-UHFFFAOYSA-N 440.521 2.807 0 1 IFAF N[C@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(Sc3ccccc3)cc2[nH]1 587225444 OYISCSGGXWCUBX-GDBMZVCRSA-N 442.497 2.538 0 1 IFAF COC(=O)C1=CO[C@H](C)[C@H]2CNCCc3c([nH]c4cc(OC)c(OC)cc34)C(=O)C[C@@H]12 2356398841 FGMDNSOIDGMRBU-XNRPHZJLSA-N 428.485 2.612 0 1 IFAF CC[C@H](O)[C@H](O)CC=CCC=CCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)O 2356399321 SGWBJJCEIJQCHD-SLFFLAALSA-N 440.581 2.576 0 1 IFAF O=C(Nc1ccc2c(c1)OCCO2)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 6577377 YGRIAEZBSQKRPR-KRWDZBQOSA-N 439.493 2.798 0 3 IFAF CCOC(=O)c1sc(NC(=O)CCN2C[C@H](C)O[C@H](C)C2)c(C(=O)OCC)c1C 13479372 VPLBGNREFOSRMZ-BETUJISGSA-N 426.535 2.848 0 3 IFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(S(=O)(=O)c2ccc(C)cc2)C(=O)[C@@]31C 2109747 XVOUSPNZQYMUCX-JOCHJYFZSA-N 439.493 2.909 0 1 IFAF biogenic COc1ccc(CCC(=O)c2c(O)cc(OCCCP(=O)(O)O)cc2O)cc1O 27425444 QZCQLDNUGVQVDR-UHFFFAOYSA-N 426.358 2.574 0 1 IFAF O=C(c1ccc(/C=C/c2cc(-c3cc4c(=O)[nH]cnc4[nH]3)ccn2)cc1)N1CCOCC1 35286011 DSHFYIZZAXPSDI-ZZXKWVIFSA-N 427.464 2.956 0 1 IFAF NC(=O)c1cc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)cc(C(N)=O)c1 40393779 MCPINKCJNXYHSN-UHFFFAOYSA-N 426.820 2.544 0 1 IFAF CCc1ccc(CN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 40556639 CWBNDQGLXXRJPB-XMMPIXPASA-N 441.526 2.824 0 1 IFAF COc1ccc(-n2nc3c(NS(=O)(=O)c4ccccc4)nc4ccccc4n3c2=O)cc1 40938587 VCYUGUJKIBPHHS-UHFFFAOYSA-N 447.476 2.843 0 1 IFAF Cc1cc(C)cc(Oc2c(Cn3cnnn3)c(C)[nH]c(=O)c2I)c1 45289264 DJTFDVOOQAAGKO-UHFFFAOYSA-N 437.241 2.732 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@@H]1C 95679370 LYPJZJXVBHEUKS-DMPWYTOCSA-N 445.560 2.778 0 1 IFAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95892379 CVKUXGCCCXQKFR-YVWKXTFCSA-N 446.548 2.513 0 1 IFAF C[C@@H]1CN(Cc2c[nH]nc2-c2ccc(C(N)=O)o2)CCN1c1ccc(C(F)(F)F)cn1 115167226 DFICZHVRKPUPRJ-GFCCVEGCSA-N 434.422 2.893 0 1 IFAF O=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1CC[C@H]([C@@H](O)C(F)(F)F)C1 146436988 RFUMKWMZMFFVOG-SWLSCSKDSA-N 435.393 2.711 0 1 IFAF CO[C@@H]1COC(=O)C/C=C/[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C 169363906 GWRLQYXJWRPPCU-VOEGWKDKSA-N 443.540 2.994 0 1 IFAF CO[C@H]1[C@@H](O)CCC(C)=C[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)C[C@@H]1O 253723739 VDFBOYQHOXIVOC-IQOKLWNGSA-N 433.589 2.782 0 1 IFAF CO[C@H]1CCCN(c2nccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)C1 261181579 WFWGSZMOAQEIQP-BULFRSBZSA-N 439.560 2.947 0 1 IFAF COn1cc(CN2CCn3c(ccc(-n4cnc(C)c4)c3=O)C2=O)c2cc(Cl)ccc21 299868556 RTBMKGJLRAAEMT-UHFFFAOYSA-N 437.887 2.665 0 1 IFAF C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ccc(I)cc2[nH]1 586959562 RKXPMRWMGXDHMZ-OAHLLOKOSA-N 443.266 2.636 0 1 IFAF CCOC(=O)C(=O)NC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569943 HLLQLTYNKAIDFU-CPJSRVTESA-N 447.443 2.929 0 1 IFAF O=C(Nc1nn[nH]n1)c1cn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc12 621485742 IYNHZSRRLLNWOV-UHFFFAOYSA-N 436.375 2.663 0 1 IFAF C[C@@]1(c2cnc3[nH]c4ccccc4n3c2=O)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963220668 IFXMZGLUPIBLDT-NTKDMRAZSA-N 425.448 2.586 0 1 IFAF CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO 2356319118 DCLSORVKIYKBGI-JSRBNTPPSA-N 444.609 2.779 0 1 IFAF CC[C@@H]1CCCNC(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](NC)[C@@H]2O)CC[C@H](C)CCC1 2356528450 WZHRZOAOWSWFFT-MTFISMCVSA-N 442.641 2.585 0 1 IFAF CCN(Cc1ccccc1)C(=O)COc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1 13678869 BXVGJROAEXMGOL-UHFFFAOYSA-N 446.507 2.660 0 1 IFAF O=C1NCCCC[C@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1 28957551 BABVQHAUMWGULB-QGZVFWFLSA-N 436.917 2.928 0 1 IFAF COc1cc2nc(N3CCSCC3)nc(NCCCN3CCCC3=O)c2cc1OC 82131209 XFNLTPXQIOCEQV-UHFFFAOYSA-N 431.562 2.625 0 1 IFAF CCOc1cc(CCNc2nc(N3CCN(c4ncccn4)CC3)ncc2C)ccc1OC 82212964 CAISNOQNEMNVMU-UHFFFAOYSA-N 449.559 2.964 0 1 IFAF COc1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@@H](C)CN3)cc1 82224476 WJOCBMSSZXPMII-ZDUSSCGKSA-N 427.530 2.625 0 1 IFAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)C1CC1)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95689991 VQXGITUCISALNO-XFQAVAEZSA-N 445.560 2.778 0 1 IFAF Cc1nc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(C)C[C@@H]2C)C3(C)C)cs1 114183270 GYBHVLYADISLQC-NEPJUHHUSA-N 431.566 2.622 0 1 IFAF COC(=O)NCCOc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2ccccc12 204310965 OKTPSDXCMPFVAZ-KSFYIVLOSA-N 441.528 2.615 0 1 IFAF Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)COC(CF)(CF)C(N)=N2)c1 205061865 NAKZTXHQHCNVHW-FQEVSTJZSA-N 431.418 2.934 0 1 IFAF Cn1ncc(NC(=O)c2csc(-c3c(F)cccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](O)CO1 221393790 VVHHOTZIQTXKSG-WQVCFCJDSA-N 449.483 2.614 0 1 IFAF CCOC(=O)Cn1cc(COCc2c(-c3ccc(C)cc3)nc3sc(C)nn23)nn1 473249049 SDDBPDPKMHHYJC-UHFFFAOYSA-N 426.502 2.946 0 1 IFAF CN(C)S(=O)(=O)c1cccc(C(=O)c2c(CO)oc3cc(Br)cnc23)c1 587276731 SMKPOKAKFXGEBS-UHFFFAOYSA-N 439.287 2.564 0 1 IFAF CCn1nccc1[C@]1(CC(=O)C(=O)OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587762729 ZVTAEFPJLUCMHR-NSPYISDASA-N 438.297 2.715 0 1 IFAF CCc1ccc(C(=O)CCc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 587957148 QXRGHUOUJOMIEJ-UHFFFAOYSA-N 427.526 2.962 0 1 IFAF C=CN1CC[C@H]([C@]2(c3cc(OC)cc(OC)c3)NC[C@H]3CC(=O)N(C)c4cccc2c43)C1=O 963029371 RPWSJIKPMLBOMX-BSBLBABLSA-N 447.535 2.993 0 1 IFAF CNC(=O)c1ccc(OC)c(Nc2ncnc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1 1772615385 XECJWAZRQCGCRA-UHFFFAOYSA-N 440.891 2.904 0 1 IFAF N=c1nc(N2CCC(N3Cc4cccnc4OC[C@@H]3Cc3ccc(Cl)cc3)CC2)[nH][nH]1 1911584940 ANKHSKJBBNXMRM-IBGZPJMESA-N 439.951 2.740 0 1 IFAF COc1ccc(-c2cn(C[C@@H]3C[C@H]4CCN3C[C@H]4C(=O)NCc3ccccc3)nn2)cc1 2356300030 JXPYGXXTVTUUDQ-FUPPJEDESA-N 431.540 2.981 0 1 IFAF CC(=O)Oc1ccc2c(c1)O[C@@H]1c3ccc(OC(C)=O)c(OC(C)=O)c3CO[C@@H]1C2=O 2356338009 KEBCRIMCWHJEPU-FGZHOGPDSA-N 426.377 2.678 0 1 IFAF CCOC[C@@H]1C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@]31CN(C(=N)NC)C=C[C@H]1CNC 2356366884 RZWVJQAHWXQJCR-HZQADOSZSA-N 430.593 2.666 0 1 IFAF COc1cc(C[C@]2(OC(C)=O)CO[C@H](c3ccc(OC)c(OC)c3)[C@@H]2CO)ccc1O 2356662372 MVFOICRFGMQTEI-IMRHEYAYSA-N 432.469 2.642 0 1 IFAF O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NCc3ccccn3)c21 2459257 PIKRNZMPJIATLR-UHFFFAOYSA-N 436.331 2.622 0 3 IFAF O=C(C1=C[C@@H](c2ccc(Br)cc2)C[C@@H](OCCCCO)O1)N1CCOCC1 13656797 YNLIFEKUUUXABR-APWZRJJASA-N 440.334 2.811 0 3 IFAF COCCNC(=O)c1ccccc1N1C(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C)N2C1=O 15959194 DWAPMTSAHUFLLD-VBKZILBWSA-N 432.480 2.999 0 1 IFAF biogenic CS(=O)(=O)Nc1cc([C@H](O)CN[C@@H](CCCCCO)Cc2ccccc2)ccc1O 26819757 JUHZUCWXDYDXTC-SIKLNZKXSA-N 436.574 2.551 0 1 IFAF O=C1c2ccccc2C(=O)N1CCCN1CCN(CCCNCC2CCCCC2)CC1 29341888 WFLGVZBPAQEEGC-UHFFFAOYSA-N 426.605 2.850 0 1 IFAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4ccccn4)C[C@@H]23)cc1 95871451 HFKCFPWCSRBFFQ-JBRSBNLGSA-N 427.504 2.868 0 1 IFAF CSCC[C@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586938077 UNOBRYYPPQXDJJ-NSHDSACASA-N 440.982 2.760 0 1 IFAF O=C(c1ccc2nc([C@H]3SCCc4sccc43)[nH]c2c1)N1CCN(CCO)CC1 587036616 HPTNREQZSNRPJL-IBGZPJMESA-N 428.583 2.753 0 1 IFAF NS(=O)(=O)c1cccc2nc(/C=C\c3cccc(I)c3)[nH]c12 587184172 PGPRDLIQYVTRDK-FPLPWBNLSA-N 425.251 2.985 0 1 IFAF COc1cc2c(cc1OC)[C@H](c1cnn(C)n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963804908 BVAFMHMUAWYRFO-JOCHJYFZSA-N 445.479 2.671 0 1 IFAF O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc(CCC(=O)N2C[C@@H](O)[C@H](O)C2)cc1 1772638722 YMEOCAPNGDLIAF-RWQKXMEQSA-N 448.441 2.854 0 1 IFAF CCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21 1857548165 ZXWCVIPMPJIAAK-UHFFFAOYSA-N 444.543 2.970 0 1 IFAF Cc1cc(=O)oc2c3c(cc(OCC(=O)NCCCN4[CH]NC=C4)c12)OC(C)(C)CC3 2356867182 XVHQIOIDESYAKN-UHFFFAOYSA-N 426.493 2.586 0 1 IFAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NC[C@@H]3CCCN3CC)c21 2459215 HCDWVCUANCUKLS-HNNXBMFYSA-N 444.395 2.511 0 3 IFAF C[C@H]1COC(=O)CCCC/C=C\C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 34128753 INZBWQPUYVGOIC-LZNLIQBCSA-N 430.545 2.582 0 3 IFAF O=C(c1cccs1)N1CCC[C@@H](c2nc3n(Cc4ccc(F)cc4)[nH]nc-3c(=O)n2)C1 104179448 JIIOUYLSXBKRSP-CQSZACIVSA-N 438.488 2.735 0 3 IFAF CCCNC(=O)C1(C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)CCC1 28822909 WJWXNUKTBZWHEM-OAQYLSRUSA-N 432.524 2.639 0 1 IFAF COc1ccc(C(=O)[C@H]2CO[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2CO)cc1OC 40915665 WZJHOKWDMKAFDJ-PONJGIIJSA-N 432.469 2.909 0 1 IFAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)CCCc1ccccc1 58592361 HNLBQZLEPMCNMV-IBGZPJMESA-N 427.453 2.891 0 1 IFAF Cc1ccc(C[C@H](CNC(C)C)C(=O)N2CCN(c3ncnc4c3[C@H](C)OC4)CC2)cc1 66258791 WKFVBJAKYYNAAM-PZJWPPBQSA-N 437.588 2.882 0 1 IFAF C[C@@H]1[C@H](c2ccccc2)[C@]1(NS(=O)(=O)N1CCc2c([nH]c3cc(F)ccc23)C1)C(=O)O 71319171 VFXFWORULVVRDM-YIKPVDIZSA-N 443.500 2.756 0 1 IFAF CCS(=O)(=O)NC1CCN([C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72141453 MUFFADVTDULLBO-GOSISDBHSA-N 428.480 2.989 0 1 IFAF CC(C)[C@@H](NC(=O)c1csc(Nc2ccccc2)n1)C(=O)OCCOCCN(C)C 82082765 CLNWSLKRPLZLHU-GOSISDBHSA-N 434.562 2.763 0 1 IFAF COc1cccc(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)c1C(=O)N(C)C 95578578 PHVFORWYAJGQOQ-UHFFFAOYSA-N 433.472 2.850 0 1 IFAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@@H]34)cc2)c1 95795829 XIXMFKYZMQAWHS-ARNLJNQMSA-N 443.503 2.569 0 1 IFAF CN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCCc1ccccc1 95881097 ORYUATYJWOQATD-VLYJIQRVSA-N 447.579 2.758 0 1 IFAF N[C@@H]1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2F)C1 113086221 CHWLKSLEUUHXEB-YPMHNXCESA-N 438.912 2.833 0 1 IFAF O=S(=O)(N[C@@H](c1ccccc1)c1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccc(F)cc1 587172071 YIYFUIZHZKIJPY-FQEVSTJZSA-N 449.471 2.746 0 1 IFAF Oc1nc(O)c(I)c(-c2nc3cccc(Br)c3[nH]2)n1 587181757 BXVUOAQVNJTCNY-UHFFFAOYSA-N 433.003 2.798 0 1 IFAF COC1=C[C@@]2(NC[C@@H]3CC(=O)N(C)c4cccc2c43)C(C(=O)O)=NN1c1ccc(F)cc1 963033720 UJSNKBZAXTYFID-NPMABZOXSA-N 436.443 2.523 0 1 IFAF COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccco2)CC1 2356286445 VOAFTZOYAPMSKC-PWRODBHTSA-N 438.572 2.551 0 1 IFAF COc1ccc(CNC(=O)[C@@H]2O[C@H](CCN(C)CCc3ccccc3)CC[C@H]2O)cc1 2356493513 VPWKIXKQHCDJDN-RBZQAINGSA-N 426.557 2.785 0 1 IFAF CC(C)C1=C2[C@@H]3CC[C@@H]4CO[C@]5(O)[C@H](O)CO[C@@H]6O[C@H]([C@@H]4[C@@]65O)[C@@]3(C)CC[C@]2(C)CC1 2356565909 PYPUSSXUEHUWKP-KMLOQGOESA-N 434.573 2.748 0 1 IFAF CC(=O)N1CCC(N2CCN3[C@@H](CN(C(=O)c4ccc(Cl)cc4)CC3(C)C)C2)CC1 2356753647 QPFWVIJWJUOGSK-OAQYLSRUSA-N 432.996 2.572 0 1 IFAF CC(C)c1ccc(N2C(=S)N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)Nc4ccccc4)[C@@H]32)cc1 2356866035 WNTLTYDTXUVOEF-CRSSMBPESA-N 425.554 2.622 0 1 IFAF Cc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(F)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 61921241 DQVACYFTTIGQJO-QTDDQOEGSA-N 435.499 2.571 0 3 IFAF CCCCN1C(=O)[C@H](CC(=O)NCCCN(C)C)CC(C(=O)N2CCCCCC2)=C1C 199200653 OGIJKLQNXLXXKC-FQEVSTJZSA-N 434.625 2.770 0 3 IFAF CCC(C)(C)NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)CC1 8600868 QSSRUPGSMKRKDQ-UHFFFAOYSA-N 435.590 2.691 0 1 IFAF CCC(=O)N1c2c(cc(OC)c(OC)c2O)[C@]23CCN4CCC[C@]5(CC[C@H]12)CC(=O)O[C@]453 13434181 BLFMOGYIDFAYQY-LAWCQYHFSA-N 442.512 2.695 0 1 IFAF biogenic CN(C)c1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)CN4CCC(O)CC4)cccc2-3)cc1 13492160 ITGHQSNMEJUHKF-UHFFFAOYSA-N 445.523 2.749 0 1 IFAF COCCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NC(=O)Nc2cccc(F)c2)c1=O 25217876 DVRYYUMCDXRMJQ-CABCVRRESA-N 428.464 2.614 0 1 IFAF biogenic CN1CCc2nc(C(=O)N[C@@H]3CC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 28948621 IBKSUPDBSPALDK-HUUCEWRRSA-N 443.960 2.957 0 1 IFAF COC(=O)[C@H](Cc1cn(SC(C)(C)C)c2ccccc12)NC(=O)[C@@H](N)CCCCN 29401279 AGEVNELQBRAQOC-ROUUACIJSA-N 434.606 2.593 0 1 IFAF CC(=O)c1ccc(N2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)C4)CC2)cc1 29455842 VLLUKRPQSNNZJT-UHFFFAOYSA-N 433.917 2.548 0 1 IFAF CC(C)(C)OC(=O)N1C[C@@H]2c3cn[nH]c3C[C@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 45259303 BJZVQXNWHYKLNJ-CXAGYDPISA-N 438.937 2.971 0 1 IFAF C[C@@]12COCCN1c1nc(-c3ccc(NC(=O)NC4CC4)cc3)ncc1N(CC1CC1)C2=O 68249964 QSUSKMROELIXNC-DEOSSOPVSA-N 448.527 2.779 0 1 IFAF CCCCCCOc1ccc(-c2nc(C(=O)N(C)CC(=O)N3CCNCC3)co2)cc1 82073852 BAWMWJYMXQINRF-UHFFFAOYSA-N 428.533 2.805 0 1 IFAF CCS(=O)(=O)N[C@H]1CC[C@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@@H]1CO 95675130 DNFBTYFNFJSDKD-QHAWAJNXSA-N 432.542 2.530 0 1 IFAF C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1Cl 221715850 LJCBBTIERFXFGK-QMMMGPOBSA-N 441.776 2.851 0 1 IFAF NS(=O)(=O)c1ccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587001132 LKQSADUYUGFUQB-DAFODLJHSA-N 436.287 2.914 0 1 IFAF CCOC(=O)Cn1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)nn1 587344176 WDFXFXVMABBRNN-RBBKRZOGSA-N 425.416 2.960 0 1 IFAF COc1cc2c3c(c1)O[C@H](c1cc(Br)c(OCC(N)=O)c(OC)c1)[C@@H](C2)C3=O 587410929 AEVACCIWHDNLNB-HXPMCKFVSA-N 448.269 2.819 0 1 IFAF COC(=O)c1n[nH]c(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587578844 RXLDNHVXCQSKEB-QFBILLFUSA-N 432.392 2.791 0 1 IFAF Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2ccns2)C3)ccc2c1COC2=O 1772602782 ZAQOIFHFYOJXKC-SFHVURJKSA-N 427.526 2.674 0 1 IFAF O=C(N[C@@H](CO)Cc1ccccc1)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381362 ZBJCIYCCAYCMOB-XPWALMASSA-N 448.519 2.799 0 1 IFAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccncc3)c2=O)cc1 25231959 INSOLOYLAYWEEO-APWZRJJASA-N 444.491 2.764 0 1 IFAF biogenic CSc1ccc(OCc2nnc3n2N=C(NC(=O)c2ccccc2O)CS3)cc1 28709028 UBADINAJOYNQPQ-UHFFFAOYSA-N 427.511 2.982 0 1 IFAF CN1CCN(C(=O)c2ccc3c(c2)C[C@H](C(=O)Nc2ccc(-c4cn[nH]c4)cc2)CO3)CC1 40412879 BCRKOZGHEBYDJJ-FQEVSTJZSA-N 445.523 2.654 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(C)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95714904 AUJCMPLCUJFKAI-JKSBSHDWSA-N 425.529 2.755 0 1 IFAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2CCCO 169358994 WVYIUPVTXSPATQ-YVSFHVDLSA-N 429.298 2.783 0 1 IFAF O=C(N[C@H]1CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)c1ccccc1 169693012 JTROBHIBXSVMKT-HBDKFPAJSA-N 446.547 2.755 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1C[C@H]2C[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@H]1C2 261095363 FFRFKFZPBDAESX-JGGQBBKZSA-N 429.406 2.791 0 1 IFAF CNCCC(=O)N1CCN(c2nc3ccccc3c3c2-c2ccc(OC)cc2C3=O)CC1 473128114 YLGKOVTXSIVBDC-UHFFFAOYSA-N 430.508 2.713 0 1 IFAF CC(C)C[C@@H]1C(=O)N([C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(=O)[C@@H]1c1ccc(O)cc1 473198704 VBEJBTCSXMXZFG-WQANXHIZSA-N 432.517 2.511 0 1 IFAF CCCCNS(=O)(=O)c1ccc2nc(CS(=O)(=O)c3ccc(OC)cc3)[nH]c2c1 586920881 TYANEMSFJDRMSI-UHFFFAOYSA-N 437.543 2.624 0 1 IFAF O=C1CCc2cc3[nH]c(-c4ccc(S(=O)(=O)NC[C@H]5CCCO5)cc4)nc3cc2N1 586947029 RHLYJLDQFUOIFZ-OAHLLOKOSA-N 426.498 2.572 0 1 IFAF CCCCNS(=O)(=O)c1ccc2nc([C@H]3CCCC[C@@H]3C(=O)NCCOC)[nH]c2c1 587230816 MUPCHGOQRSYGFL-IRXDYDNUSA-N 436.578 2.678 0 1 IFAF CN1C(=O)[C@@]2(N[C@@H]1N)c1cc(OCC(F)(F)F)ccc1OC21CCc2ccccc2CC1 1772599228 KONWYQVVQYXFMT-REWPJTCUSA-N 447.457 2.837 0 1 IFAF COc1ccc2cc([C@@H](C)C(=O)NCCOc3ccc(S(N)(=O)=O)cc3)ccc2c1 1857641817 PXTIXWMAPRZGGO-OAHLLOKOSA-N 428.510 2.795 0 1 IFAF COc1ccc(CNC(=O)[C@H]2CCC[C@@H](NC(=O)c3ccccc3)CN(C)C(=O)C2)cc1 2356619633 NFGBWJZPWHNHNJ-LEWJYISDSA-N 437.540 2.759 0 1 IFAF COc1ccc(OC)c(NC(=O)N2CCC[C@@H](CNS(=O)(=O)c3cccs3)C2)c1 11842684 HLVSSVRNJUXEJW-AWEZNQCLSA-N 439.559 2.988 0 3 IFAF COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(-c3ccc(OC)cc3)c2=O)cc1 4239015 TWEGSPCKMWYBRO-UHFFFAOYSA-N 445.479 2.697 0 1 IFAF aggregator O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=CCC=CC3)CS[C@H]12 27759250 YXFGFDLYFPMKKC-VQIMIIECSA-N 448.591 2.996 0 1 IFAF CC(C)(C)[C@H]1COC(=O)CC/C=C/C[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N1 34127185 ZYRGGPKLNWJXMQ-HEPPIXLFSA-N 444.572 2.828 0 1 IFAF CN(c1nc(Nc2ccc3c(c2)S(=O)(=O)NC3)ncc1F)c1cccc2[nH]ncc12 34838115 AKKNJEBKJABIRC-UHFFFAOYSA-N 425.449 2.795 0 1 IFAF in-vitro O=C(OCc1ccccc1)N1CCN(CN2C(=O)N[C@](c3ccccc3)(C3CC3)C2=O)CC1 72126221 DSDOFKCXCPQEAC-RUZDIDTESA-N 448.523 2.756 0 1 IFAF OCc1cc([C@@H](O)CNCCc2ccc(NC[C@@H](O)c3ccc(O)cc3)cc2)ccc1O 73240797 WGPSKNWYOMXLRR-LOSJGSFVSA-N 438.524 2.601 0 1 IFAF CCCN(C)C[C@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95714581 JWMTYUWZDRZDBM-JBYIUTFZSA-N 447.601 2.859 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O 95861537 MWCQOQYATDENRI-GLJUWKHASA-N 445.482 2.749 0 1 IFAF COc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4CF)ccc32)cc1 103299385 DKRXATGOSDBMOO-HNNXBMFYSA-N 432.473 2.547 0 1 IFAF COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CC(=O)NO3)n2)cc(OC)c1OC 141876679 KUQRPNPVOPROCG-SJKOYZFVSA-N 425.441 2.910 0 1 IFAF C[C@H]1CN(C)CCN1C(=O)N1Cc2c(NC(=O)c3ccc(F)cc3F)n[nH]c2C1(C)C 149140322 FJOMXQMGXZMEJM-LBPRGKRZSA-N 432.475 2.747 0 1 IFAF CCc1nn(CCO)c2c1[C@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O 261188004 YDIQBHXHQQZJQQ-IBGZPJMESA-N 426.904 2.848 0 1 IFAF COC(=O)[C@]1(CC(=O)c2cn(C)nc2C)N[C@@H](C)Cc2ccc(F)c(Br)c21 587757571 OTRGLAUFIZLSIB-APBUJDDRSA-N 438.297 2.806 0 1 IFAF COc1ccc([C@@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(OCC(=O)O)c1 962972058 TZOJLXZYRWUIHR-VBKZILBWSA-N 441.814 2.953 0 1 IFAF CCN1CCN(C(=S)SCC(=O)Nc2cccc(NC(=O)c3ccccn3)c2)CC1 1857542369 RQULEZVOMNUAOM-UHFFFAOYSA-N 443.598 2.928 0 1 IFAF C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC(=O)N(CC1CC1)C2=O 13478331 LAOWAQFTGYIRIF-IWQHBPENSA-N 432.542 2.500 0 1 IFAF COc1ccc(-c2ccc3c(c2)C(=O)N2CCN(C(=O)c4ccco4)C[C@@H]2C(=O)N3)cc1 25207923 KRXWRUUFDIBNBM-HXUWFJFHSA-N 431.448 2.874 0 1 IFAF biogenic Cc1cc(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)nn1C[C@@H](O)CN 33989794 YZDZFELRGNTLSQ-KRWDZBQOSA-N 434.968 2.647 0 1 IFAF Nc1ccc([C@@H]2CN(c3c(F)cc4c(=O)c(C(=O)O)cn(C5CC5)c4c3F)C[C@H]2N)cc1 38430797 DHEIORAGGLVSDE-MAUKXSAKSA-N 440.450 2.826 0 1 IFAF O=C(Nc1cnccn1)[C@H](CC1CCCC1)n1ccc(S(=O)(=O)C2CCC2)cc1=O 71296044 UHDZSSMOLOUCNL-SFHVURJKSA-N 430.530 2.725 0 1 IFAF COc1cc2nc(N3CCC[C@@H]3C(=O)OC(C)(C)C)nc(NC[C@@H](C)O)c2cc1OC 82128840 ZQLLMAPLQPQRNC-CZUORRHYSA-N 432.521 2.750 0 1 IFAF O=C(Cc1ccccc1)NC1CCC2(CC1)NC(=O)N(CCOc1ccc(F)cc1)C2=O 103182284 MTLBVIUDKGPUQF-UHFFFAOYSA-N 439.487 2.797 0 1 IFAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@H]1C(=O)NCCCN1CCN(C)CC1 104187707 KFWYCAKTNQVSLI-VWNXMTODSA-N 436.556 2.541 0 1 IFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](CO)[C@@H](C)CC 104612719 DQZAYHBLUVBFKW-SUNBGSDNSA-N 432.561 2.671 0 1 IFAF C[C@H](NC(=O)c1cncc2c1cnn2-c1ccc(F)cc1)c1ccnc(S(C)(=O)=O)c1 114104025 HEPQFXHMADPWQG-ZDUSSCGKSA-N 439.472 2.849 0 1 IFAF CNCCCNC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1 168372795 WILUQYOKTKDCHM-ZMJPVWNMSA-N 441.395 2.622 0 1 IFAF COc1ccc2[nH]nc(C(=O)NCC3CCN(CCCNC(=O)c4ccccc4)CC3)c2c1 205786947 QEDSHPPMMPIPII-UHFFFAOYSA-N 449.555 2.833 0 1 IFAF COC[C@@H](C)N(C)c1ncc(F)c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 261180531 VZIHVEPWIKWANW-GQIGUUNPSA-N 445.539 2.942 0 1 IFAF O=S(=O)(NCCc1nc2cc3nc(O)[nH]c3cc2[nH]1)c1c(Cl)cccc1Cl 586941836 CGOCTRSLKUPBKC-UHFFFAOYSA-N 426.285 2.973 0 1 IFAF NS(=O)(=O)c1cccc2nc(-c3ccccc3NS(=O)(=O)c3ccc(F)cc3)[nH]c12 587169915 FSVNFYABPNZXCF-UHFFFAOYSA-N 446.485 2.817 0 1 IFAF C[C@]1(c2c[nH]c(C(=O)NC[C@H]3CCCO3)c2)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21 962730617 OKVIKRDAZDPAPY-QLVMHMETSA-N 435.446 2.833 0 1 IFAF COc1ncc(C(=O)Nc2cn3nc(-c4cn(C)nc4-c4ccc(F)cc4)ccc3n2)cn1 1772599020 AQHVPZVIOJXTII-UHFFFAOYSA-N 444.430 2.987 0 1 IFAF COc1ccccc1N1CCN(C[C@@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)c2ccccc2)CC1 2356298133 WDCFQFQEUQRNFB-RBZQAINGSA-N 448.611 2.958 0 1 IFAF CC1(C)C[C@@H](NCCCN2CCCC2=O)c2cc(C(=O)NC[C@H]3CCCO3)ccc2O1 2488165 ILNNKFUXRACVTL-UYAOXDASSA-N 429.561 2.800 0 1 IFAF CN(C)c1ccc(C2=NO[C@H](c3ccccc3)[C@@H]2C(=O)NCCCN2CCCC2=O)cc1 4042897 SYXUQOIBGLYDRF-ISKFKSNPSA-N 434.540 2.973 0 1 IFAF CC(=O)N1CCCc2cc(S(=O)(=O)N[C@H](C(=O)NCc3ccccc3)C(C)C)ccc21 20239778 RSLSANPSYDQVEL-QFIPXVFZSA-N 443.569 2.605 0 1 IFAF CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 43066392 KKBUCYMZTNOOQK-STQMWFEESA-N 444.463 2.767 0 1 IFAF CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3cccc(CN4CCCS4(=O)=O)c3)cc2C1 58541495 QFISGDWUAHNUKJ-QFIPXVFZSA-N 448.610 2.684 0 1 IFAF CN1CCC(c2nn(-c3cnc4[nH]cc(C(=O)NC(C)(C)CO)c4n3)c3ccccc23)CC1 95605298 IEQUBFCUKWRWSN-UHFFFAOYSA-N 447.543 2.607 0 1 IFAF O=C(c1ccccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95871628 WHMFVSQRSYIDSS-WMTXJRDZSA-N 431.467 2.699 0 1 IFAF CCCNC(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccncc1 95880736 QYNXDMRKANAFCI-IQFVJIFQSA-N 448.567 2.501 0 1 IFAF CCCN1CCN(C(=O)c2nn(-c3cc(OC)cc(OC)c3)c(=O)c3ccccc23)CC1 140312635 OJNKBDGCBDGMGL-UHFFFAOYSA-N 436.512 2.571 0 1 IFAF O=C1COc2ccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1 144186070 PGCSDTDTLCOUOY-GOSISDBHSA-N 433.468 2.935 0 1 IFAF CC1(C)Oc2ccc(NC(=O)c3ncc(Cl)cc3F)cc2[C@@]2(COC(N)=N2)C12COC2 207151395 NNCFJTIUQAEALJ-NRFANRHFSA-N 446.866 2.854 0 1 IFAF COC(=O)Nc1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3cccnc3)cc2[nH]1 231466804 IJPDDEXQDCSGFU-HSZRJFAPSA-N 429.436 2.986 0 1 IFAF C[C@H](O)c1ccc(S(=O)(=O)N2C[C@@H]3CCCN4CCC[C@@H]([C@H]34)[C@H]2CCCCO)cc1 474602149 ANBXVQIBWMFPMT-OFFHLNIDSA-N 436.618 2.766 0 1 IFAF COC(=O)[C@H]1CC(=O)[C@H](C(=O)OC)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586990866 GZXBSPMVOLZPEC-BUXKBTBVSA-N 431.400 2.638 0 1 IFAF CCCS(=O)(=O)Nc1ccc(F)c([C@@H]2N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c1F 963467636 GEKXIQSTEDBHEW-HNAYVOBHSA-N 440.468 2.819 0 1 IFAF Nc1ccccc1NC(=O)/C=C/c1cn([C@H]2C[C@H](CO)N(CCCc3ccccc3)C2)nn1 1772607803 KABCWLRJCDKRTD-JSJGNVMISA-N 446.555 2.753 0 1 IFAF COc1cc(-c2nnc(SCC(=O)N(C)c3ccc(C)cc3)n2N)cc(OC)c1OC 1857579223 QNIAAPDVSMTXOZ-UHFFFAOYSA-N 443.529 2.748 0 1 IFAF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@H]1C(=O)c1c(O)ncc([C@]2(O)CCC(=O)C[C@@H]2O)c1O 2356400747 JBHMFFSKSHTICZ-ZSOYMLAWSA-N 429.513 2.852 0 1 IFAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)C1(c2ccccc2)CC1 61926664 GFSLPZYQQIIJQO-HXUWFJFHSA-N 432.929 2.868 0 3 IFAF Cc1ccccc1CN1CCN2C=C(C(=O)Nc3cccc(-n4cncn4)c3)OC2=NC1=O 205225738 UCZRNMFEVKZLAX-UHFFFAOYSA-N 443.467 2.680 0 3 IFAF COc1ccccc1[C@H]1CN2C(=O)CN(CCCO)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2135387 IZHCLDJDQCGDCG-IQGLISFBSA-N 433.508 2.590 0 1 IFAF biogenic CCCS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1ccc(-c3ccccc3CN(C)C)c(=O)n1C2 25411644 XRXYZHLYUUHZRO-MJGOQNOKSA-N 429.586 2.736 0 1 IFAF biogenic Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCCCc4cccc(C(=O)O)c4)c3)cc21 73389777 ZRHQQWFYESFDOH-UHFFFAOYSA-N 430.464 2.989 0 1 IFAF COc1ccccc1N1CCN(C[C@H](O)CCNC(=O)c2ccc3cccnc3c2)CC1 473248414 NVECQJGBKKFGEZ-OAQYLSRUSA-N 434.540 2.546 0 1 IFAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cccnc3[nH]2)cc1 586953756 YZFYSYZCKJJSTQ-INIZCTEOSA-N 431.518 2.811 0 1 IFAF O=C(c1cccc(N2C(=O)C=CC2=O)c1)c1c(CO)oc2cc(Br)cnc12 587275790 FXMHYGZSGYICGW-UHFFFAOYSA-N 427.210 2.743 0 1 IFAF COC(=O)C(=O)C[C@]1(c2ccnn2C)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341455 JLAQYVHZBDOONZ-NFBKMPQASA-N 438.411 2.651 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@]3(C2)N[C@H]2Cc4c3ccnc4C2=O)cc1 963289269 LIJQKQVFENCZGA-WIOPSUGQSA-N 445.544 2.591 0 1 IFAF CCN1C[C@@H]2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@@H]2[C@@H](N2CCCC2)C1 1857645761 JXYHNJRQELUEGF-IRFCIJBXSA-N 426.388 2.932 0 1 IFAF CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(CCc4ccccc4)[C@@H]2C(=O)N(C)[C@H]3C1)OCO5 1857751064 PDKLOFBCFXCRND-XVZHEKKHSA-N 432.520 2.896 0 1 IFAF CO[P@@](=O)(CCCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)c1ccccc1 1857768492 YGOQORLCROYJEJ-QMTYFTJSSA-N 446.531 2.604 0 1 IFAF CCNC[C@](O)(CCCCCC[C@H](CCCO)CC[C@@H]1CC[C@H](O)[C@H](C)N1)CC(=O)O 2356293622 OPNMUXCGDBPGEJ-LKZRYDKBSA-N 444.657 2.813 0 1 IFAF COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@@H](c2cccs2)C(C#N)(C#N)[C@@H]1c1cccs1 8453299 GWOPPHUGLNDDGP-QKPAOTATSA-N 428.491 2.872 0 1 IFAF C[C@@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 26675581 YIMJMPFFIWOIDL-WMQCIHAUSA-N 436.508 2.699 0 1 IFAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(N)=O)[nH]c3ccc(Cl)cc23)c1 27307253 UDJDZBKDACDLLY-LBPRGKRZSA-N 433.917 2.875 0 1 IFAF CCSc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)sc2Cl)cc1 72118182 KKDNAOYRUUWZDB-LHKMKVQPSA-N 430.975 2.619 0 1 IFAF CCOC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@@H](C)Cc2ccccc2S1(=O)=O 72122876 JXNTWEZCHZFFFF-DZFGPLHGSA-N 446.569 2.588 0 1 IFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@H](NC(=O)OCc3ccccc3)C2)cc1 84739079 DJMTYLNAGSTKIS-SFHVURJKSA-N 429.498 2.501 0 1 IFAF COc1ccccc1NC(=O)N[C@H]1CC[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO 95675401 BCMJULRZXHZHRC-MDRHQERFSA-N 441.528 2.993 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95711600 HBFMRNNRINOYOM-WIEQDCTASA-N 429.492 2.586 0 1 IFAF Cc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@H](CO)N3Cc2cccnc2)c1 95893840 SDMBXDCUFPCZMM-SGNDLWITSA-N 435.549 2.928 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N3CCc4ccccc4C3)[C@H]2N1CCC 100139699 BMQRHFSFXUAGEQ-DWIGICPUSA-N 447.579 2.840 0 1 IFAF COC1CCN(c2nc(N3CCOCC3)c3nc(-c4cccc5[nH]ccc45)[nH]c3n2)CC1 143984879 KRXHAQBOIOEJDX-UHFFFAOYSA-N 433.516 2.953 0 1 IFAF Cc1ccc2occ(/C=N/Nc3nc4c(c(N5CCOCC5)n3)CSCC4)c(=O)c2c1 222047454 QKTGGOGWANZARJ-FOKLQQMPSA-N 437.525 2.963 0 1 IFAF COc1cc([C@@H]2CC(c3c(C)n(O)c4ccc(F)cc4[n+]3=O)=NN2)cc(OC)c1OC 377825227 QVUNPJNEVFTESI-AWEZNQCLSA-N 429.428 2.705 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)ncc3[nH]2)C(C)C)cc1 586933810 YEGCEUMNFCIZOA-GOSISDBHSA-N 435.937 2.923 0 1 IFAF O=C1Oc2cc(O)ccc2C(=O)[C@@H]1[C@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccccc1 587564058 YDCADRRHCMZJOW-MJGOQNOKSA-N 443.415 2.886 0 1 IFAF COC(=O)[C@@H](N=O)[C@]1(C(C)C)N[C@H](C(=O)O)Cc2ccc(Oc3ccc(O)cc3)cc21 962922986 LCIOMCFKKHVAPX-NNMXDRDESA-N 428.441 2.943 0 1 IFAF Cc1ccc([C@]2(C)CN(C(=O)c3cnn(-c4nc(O)c5c(n4)CCC5)c3C)CCO2)cc1 1857584723 QJGUDNQDGPRTRJ-DEOSSOPVSA-N 433.512 2.861 0 1 IFAF CCCc1noc(C2=C(C)CS[C@@H]3[C@H](NC(=O)CCc4ccc(OC)cc4)C(=O)N23)n1 1857598685 FGQCAADNNMULLU-XMSQKQJNSA-N 442.541 2.794 0 1 IFAF CC(=O)OCC=C(CC[C@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@H](O)[C@H](O)[C@@]2(C)O)COC(C)=O 2356687972 HUZGDXVKSFMCQX-CJMLRFGJSA-N 440.577 2.754 0 1 IFAF O=C(N[C@@H]1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4ccccc4)CC3)nc12 13539195 VFTSEFLBACBUKF-HSZRJFAPSA-N 444.583 2.709 0 1 IFAF CC[C@@H](C)NC(=O)c1cnc(N2CCOCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144391 ZIZDFAFRLJMPDU-CQSZACIVSA-N 430.505 2.534 0 1 IFAF COC(=O)C(=C(/C)c1cc(OC)cc(OC)c1)/C(=C\c1ccccc1)C(=O)Nc1nnn[nH]1 101574447 QQLVTDVDHLTIFI-UEMLJMNJSA-N 449.467 2.886 0 1 IFAF Cn1cnc2cc(-c3ccc(N4CCC(C)(O)CC4)cc3)nc(N[C@@H]3CCOC3)c2c1=O 115625969 NDANXTXFSFEDRL-QGZVFWFLSA-N 435.528 2.548 0 1 IFAF CC[C@@H](C)[C@H](C)NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O 146669409 QESTYHACMRZORU-KCITZHQASA-N 426.602 2.758 0 1 IFAF COc1cc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)ccn1 166982027 LOGBBCVHUWZQRE-UHFFFAOYSA-N 428.452 2.997 0 1 IFAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2ccc3c(c2)C(=O)c2ccccc2-3)nc1O 254124766 LSJZZVLXCPYLGK-UHFFFAOYSA-N 438.487 2.777 0 1 IFAF O=C(O[C@@H]1CN2CCC1CC2)[C@@](O)(CC=CI)c1ccccc1 1857555609 MMUQVFDMUDOFSH-SJLPKXTDSA-N 427.282 2.850 0 1 IFAF COc1ccc(-c2cc(Cl)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O 1857743744 WWWRCBJMKQTJNU-UHFFFAOYSA-N 442.907 2.614 0 1 IFAF COC(=O)[C@]1(O)[C@H]([S@](C)=O)CC=C2[C@]1(C)CC[C@H]1C(=O)O[C@@H](c3ccoc3)C[C@@]21C 2356622585 IXQHIUFFNHZVGQ-YEARXTNQSA-N 436.526 2.672 0 1 IFAF O=C1[C@H]2C[C@@H](CN2S(=O)(=O)Cc2ccccc2)Oc2ccccc2N1Cc1ccccn1 2356661234 UOSLYGFYISXTNW-RBBKRZOGSA-N 449.532 2.980 0 1 IFAF Cc1csc(SCC(=O)N2CCC(n3nccc3NC(=O)[C@@H]3CCOC3)CC2)n1 12091702 OGCCWIZBANYXAC-CQSZACIVSA-N 435.575 2.579 0 1 IFAF OC[C@@H](NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1 13794098 QYBNKBNKUCJAOT-UQBPGWFLSA-N 430.556 2.936 0 1 IFAF COc1c(C(C)=O)c(O)cc(O)c1[C@@]1(O)c2cccc(O)c2C(=O)c2c(O)cc(C)cc21 15217322 YYRWFFHWAITJEB-XMMPIXPASA-N 436.416 2.857 0 1 IFAF biogenic CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCCNCCN 27649704 KUDFYAJTEPHREW-JOCHJYFZSA-N 434.625 2.615 0 1 IFAF O=C(CNS(=O)(=O)c1cccc2ccccc12)N1CCN(CCc2ccccc2)CC1 28705207 DRSNVEHHPZZUQD-UHFFFAOYSA-N 437.565 2.505 0 1 IFAF CC(=O)N1CCN(C[C@@H](C)NC(=O)c2cc3c(-c4ccc(C)cc4)nn(C)c3s2)CC1 45357442 HXEWFZXRPYVCFM-MRXNPFEDSA-N 439.585 2.893 0 1 IFAF O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1CN1CC[C@H](O)C1)OCCO3 58575726 LNHJTRONCOCBKZ-INIZCTEOSA-N 441.487 2.916 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95709002 SBQYKGIHSSUGKV-LRAJWGHMSA-N 429.492 2.586 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)NC1CCCC1)O2 95713637 DMHBIOVIXITKLQ-PJYZTNNXSA-N 444.576 2.919 0 1 IFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCC(F)(F)F)O1)NCC1CCCCC1 95887895 LOZCXWBJFMLABO-HCXYKTFWSA-N 436.515 2.635 0 1 IFAF Cn1cnc(S(=O)(=O)N2C[C@H]3[C@@H](NC(=O)c4ccc(Cl)c(Cl)c4)CC[C@H]3C2)c1 103263726 LRIPUEDJVVDPKW-ZENOOKHLSA-N 443.356 2.556 0 1 IFAF O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(CCO)CC1 144227527 ZTYLOPAJCXMHLE-UHFFFAOYSA-N 443.511 2.514 0 1 IFAF NS(=O)(=O)c1cc(Cl)c(F)cc1NS(=O)(=O)CCc1ccc(Cl)cc1 148694924 ACRPAVGELMUKKQ-UHFFFAOYSA-N 427.306 2.764 0 1 IFAF CO[C@@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C/[C@@H](C)COC(=O)CCC[C@H]1C 169295461 CZMBERDVJZITHJ-UITABEDPSA-N 429.579 2.728 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@@H]2Cc2noc(-c3ccc(F)cc3)n2)n1 210628641 ABQUTJKCXJRSSO-LJQANCHMSA-N 449.446 2.591 0 1 IFAF COc1cccc(S(=O)(=O)N2CCO[C@]23CCN(C(=O)Nc2ccccc2)C[C@H]3F)c1 261095826 FIUPMMAMNDLSNH-CTNGQTDRSA-N 449.504 2.688 0 1 IFAF C/C=C/C(=O)NC/C=C/c1cc(OCCCN2CCOCC2)cc(O)c1C(=O)OC(C)C 299839191 RWUPAXMLORGXTQ-NSLJXJERSA-N 446.544 2.764 0 1 IFAF N[C@@H]1COc2ccc(Cl)cc2[C@]12N[C@H](C(=O)O)Cc1cccc(OC(F)(F)F)c12 962638613 MTNIZEMQTDXXOK-PNPHSEOMSA-N 428.794 2.801 0 1 IFAF CC(C)(C)OC(=O)N1CC[C@H](O)C[C@@]2(C1)N[C@@H](C(=O)C(F)(F)F)Cc1ccccc12 962773496 WRYSHSASXKAOPL-NBQZKYEYSA-N 428.451 2.919 0 1 IFAF Cc1nc2c(C(N)=O)cc(N3CCOCC3)nn2c1Cc1cccc(C(F)(F)F)c1C 1772644005 LIQQLHSREQDUHL-UHFFFAOYSA-N 433.434 2.891 0 1 IFAF COc1ccc(C2=NN=C3C(F)=Cc4c(n(C5CC5)cc(C(=O)O)c4=O)N3C2)cc1OC 1911586258 JLSTYMIVKSHKSF-UHFFFAOYSA-N 438.415 2.845 0 1 IFAF COCC(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@](C)(O)CC[C@]21CCC(=O)NCc1cccnc1 2356843496 NMJYXIZPSHPMDK-PLXZFBFJSA-N 431.577 2.577 0 1 IFAF CCCn1c(N)c(-c2nc(C3CC3)c(C(=O)c3ccc(F)cc3)s2)c(=O)n(C)c1=O 2659396 ILLHHXFCYYULFJ-UHFFFAOYSA-N 428.489 2.910 0 3 IFAF COc1ccc2c(c1OC)C(=O)O[C@H]2c1c(O)n(-c2ccccc2)c(SC)nc1=O 101726726 VUFFMJMLNAVBOP-MRXNPFEDSA-N 426.450 2.937 0 3 IFAF CC(=O)N1C[C@@H](c2c[nH]c3ccccc23)C=C[C@H]1C(=O)NS(=O)(=O)c1ccc(C)cc1 169304686 WEMLBQXERQWONS-JTSKRJEESA-N 437.521 2.852 0 3 IFAF COc1cccc(CN2CCN3C(C(=O)N[C@H]4CCc5ccccc54)=COC3=NC2=O)c1 205227019 GESAPXGBEFBKFT-FQEVSTJZSA-N 432.480 2.964 0 3 IFAF COc1ccc(S(=O)(=O)N2C[C@H]3ON=C(c4c(F)cccc4Cl)[C@H]3C2)cc1OC 206023694 SGGJKRBJSPIAJJ-YVEFUNNKSA-N 440.880 2.920 0 3 IFAF O=C1Nc2cc3c(cc2O[C@@H]1CCCN1CCN(c2ccc(F)cc2)CC1)OCCO3 13780771 ROKNHTINHHYTFM-LJQANCHMSA-N 427.476 2.899 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)NCC3CC3)[C@H]2N1Cc1ccccc1 95879858 NNYNWGYFKRFOOS-OAFMRUJASA-N 433.552 2.571 0 1 IFAF Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3CC2CCOCC2)c1 95894557 YBPZQQJGQWVWGL-RBZQAINGSA-N 442.581 2.759 0 1 IFAF CCNC(=O)Nc1ccc(-c2nc(C(=O)OCC)c(OCC)c(N3CCOCC3)n2)cc1 118179281 JPYHHHXLLJKQDD-UHFFFAOYSA-N 443.504 2.697 0 1 IFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCOc3cc(Cl)ccc32)CC1 253810832 ZGJAARUZRWEZBP-JCNLHEQBSA-N 443.997 2.542 0 1 IFAF CCCCNS(=O)(=O)c1ccc2nc(CS(=O)(=O)NC3CCC(C)CC3)[nH]c2c1 586953784 ZNTWGBNJCIPFHY-UHFFFAOYSA-N 442.607 2.639 0 1 IFAF O=c1c2ccccc2c(-c2ccc(F)cc2)nn1C(=S)NCCCN1CCOCC1 587661644 QGXROCGPDRIDKY-UHFFFAOYSA-N 426.517 2.648 0 1 IFAF Cn1nccc1C[C@@H](CNC(=O)OC(C)(C)C)[C@@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962906418 YDWUPOZFEAKWEU-JVPBZIDWSA-N 432.496 2.583 0 1 IFAF Cc1nc(NC(=O)CN)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1 1857630598 TXHSRGJSQAXDGN-UHFFFAOYSA-N 437.934 2.865 0 1 IFAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1 13681310 YFQHJDFCAGQPRS-JQVVWYNYSA-N 434.492 2.776 0 1 IFAF Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4ccccc4)CC3)ccc2s1 22932336 WUQDJFFOJOMEIG-LJQANCHMSA-N 440.569 2.601 0 1 IFAF CS(=O)(=O)N(Cc1ccc2ccc(C(=N)N)cc2c1)C1CCN(c2ccncc2)CC1 28714168 WLZJGOSYPPZPHE-UHFFFAOYSA-N 437.569 2.949 0 1 IFAF CN1CCN(C(=O)c2ccc(CS(=O)(=O)c3cccc(Cl)c3)c(Cl)c2)CC1=O 40934879 KBJKWKAQZMALRM-UHFFFAOYSA-N 441.336 2.882 0 1 IFAF CCOc1ccccc1/C=C/C(=O)N1C[C@H](OCC2CCCCC2)C[C@@H]1C(=O)NCCO 82210538 QHARFDKSZNRYQR-ITWZMISCSA-N 444.572 2.773 0 1 IFAF Cc1cccc([C@@H](CO)NC(=O)C2=NC=C(c3nc(NC4CCOCC4)ncc3C)C2)c1 87613023 IWPYXTWJBBOHPN-OAQYLSRUSA-N 435.528 2.720 0 1 IFAF CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCCCC2)CC1 95584066 SULYANFVOINRHV-UHFFFAOYSA-N 443.560 2.755 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95709603 LXGUOIMVZHDGFR-HYFFOGBASA-N 446.569 2.601 0 1 IFAF O=C(C1CCOCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1cccc(F)c1 95893385 ZREAYMGOGQLYFI-VSKRKVRLSA-N 439.487 2.960 0 1 IFAF O=C(Cc1ccccc1)O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)NS(=O)(=O)c1ccccc1 100894012 PRRYOIWFNVYWIC-BWTSREIZSA-N 428.510 2.866 0 1 IFAF Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1NC(C)(C)CCS(C)(=O)=O 206080459 KKEFRYYBQOMKLR-UHFFFAOYSA-N 441.557 2.844 0 1 IFAF O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 253739918 SDJKZQGULMYBGL-ILRDRHFLSA-N 435.446 2.566 0 1 IFAF CCc1nc2onc(-c3ccc(OC)cc3)c2c(=O)n1-c1ccc(N2CCOCC2=O)cc1 299863518 PHZCDVJFBDYZAX-UHFFFAOYSA-N 446.463 2.975 0 1 IFAF CCOC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N[C@H]3CCCc4ccccc43)ccc21 6577776 PMODJMYAKREISB-KRWDZBQOSA-N 430.482 2.514 0 3 IFAF OC[C@@H]1CN(Cc2cccc(C(F)(F)F)c2)C[C@H](n2cnc3c(NC4CC4)ncnc32)O1 61905460 DTZFQHAFDIPKIS-DLBZAZTESA-N 448.449 2.811 0 3 IFAF CC1=C(C(=O)N2CCOCC2)C[C@@H](CC(=O)NC2CC2)C(=O)N1CCC1=CCCCC1 95565752 DBGOXESYNGUYIK-IBGZPJMESA-N 429.561 2.527 0 3 IFAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)c(OC)c1 4310341 YRADMVNJPDHRPL-TZIWHRDSSA-N 448.903 2.574 0 1 IFAF CCO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C[C@@H]1NC(C)=O 13350572 FKPFPVWRVGBNSX-CIEVZJJWSA-N 441.480 2.725 0 1 IFAF Cc1nc(C(=O)O)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2 13444040 NLTAFDGDIRUKLW-UHFFFAOYSA-N 441.451 2.810 0 1 IFAF CN[C@H](CC(C)C)C(=O)N[C@@H]1CCN2C(=O)c3cc(-c4ccco4)ccc3NC(=O)[C@@H]2C1 25206067 GGPZURWHEWBBLN-AHRSYUTCSA-N 438.528 2.622 0 1 IFAF biogenic CN(Cc1ccc2cc(F)ccc2n1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 26949064 SEZRREADYJVLBF-IBGZPJMESA-N 433.505 2.617 0 1 IFAF C[C@H](NC(=O)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C 28113653 FMCPYCIRHKDRPT-JXFKEZNVSA-N 426.513 2.509 0 1 IFAF COc1nc2ccc(NC(=O)N3CCC[C@@H](C(=O)N4CCCCC4)C3)cc2nc1OC 28702973 RIKGHDVUNUAVKS-OAHLLOKOSA-N 427.505 2.903 0 1 IFAF CC(C)N(C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncnc3)CC2)cc1)C(C)C 45338524 WTDBEUJPIJVINL-QGZVFWFLSA-N 437.544 2.875 0 1 IFAF CS(=O)(=O)c1ccc(-c2cc3c(N[C@H]4CCCNC4)ncc(C(N)=O)c3s2)cc1 64560347 MBKOMAZNHTVKCU-ZDUSSCGKSA-N 430.555 2.630 0 1 IFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCCN(Cc2ccccc2)C1)C1CCCCC1 82149088 OHZBEXNQDNVNLI-VJBMBRPKSA-N 428.621 2.830 0 1 IFAF CNC[C@H]1Oc2c(NC(=O)NC3CCCCC3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95854674 HFFGMDRCIAVIES-RZQQEMMASA-N 432.565 2.580 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NC3CCCC3)O[C@@H]1CO2 95888456 LDZPUANJADCVQI-YFVAEKQCSA-N 443.544 2.865 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21 95889035 WYZUIPGVVUKYGY-ILZDJORESA-N 442.443 2.933 0 1 IFAF NC(=O)c1cc(N2CCC[C@@H](C(N)=O)C2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142416468 PKYJMMHRAAZONN-OAHLLOKOSA-N 435.459 2.876 0 1 IFAF O=C(c1ccc(-n2nnc3cccnc32)nc1)N(c1ncccc1Cl)[C@@H]1CCCNC1 1857750840 WKJSPADAIIGASU-OAHLLOKOSA-N 434.891 2.658 0 1 IFAF O=C([C@H]1CCCN1S(=O)(=O)c1cccc2cccnc12)N1CCn2c1nc1ccccc12 6577529 QNEZKPVRJPTWRI-LJQANCHMSA-N 447.520 2.784 0 3 IFAF NS(=O)(=O)c1ccc(CNC(=S)NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 1655057 DLLSQQSPPYJHJW-UHFFFAOYSA-N 433.342 2.837 0 1 IFAF C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)COP(=O)(O)O 15957010 NVDJORDAHOURAX-VQGUNAKRSA-N 426.446 2.928 0 1 IFAF biogenic Nc1cc(N)c2cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2c1 26969757 NCGBAWNVRQOZIT-NRFANRHFSA-N 435.480 2.837 0 1 IFAF CC(C)(C)OC(=O)N1CCN(c2cnc(OCc3ccc(S(C)(=O)=O)cc3)nc2)CC1 84732514 ZJBKMINXKKATNV-UHFFFAOYSA-N 448.545 2.516 0 1 IFAF CCCNC(=O)N(C)C[C@@H]1Oc2ncc(C3=CCCC3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95731596 FYPIPCFJMPJNQJ-FIKGOQFSSA-N 444.576 2.920 0 1 IFAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@@H]2N1CC1CCCCC1 95881042 AADKSOYKZSDKIT-RLBLXZPPSA-N 437.540 2.627 0 1 IFAF COC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1 95889067 YMMCQQLHTFZNMG-LMNJBCLMSA-N 438.480 2.883 0 1 IFAF CC(C)NC(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1 96927813 IBPQKOOIUKUSLS-UHFFFAOYSA-N 436.582 2.719 0 1 IFAF CC(C)(Oc1ccc(Cl)cc1)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](S(N)(=O)=O)(C3)C2 101102471 MEKFEFJATTVXSH-WBOOIFLYSA-N 426.966 2.849 0 1 IFAF COC(=O)C1=C[C@H]2C3=C(NCCCN)c4cc(Br)ccc4N(C)C3=N[C@@H]2C=C1 103185334 QZRIEZNEQSNBLB-GDBMZVCRSA-N 443.345 2.615 0 1 IFAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2C[C@@H](c3nc[nH]n3)C[C@@H]1Cc1[nH]ncc12 169344758 GFLCDRXRUKOTNK-IETSOEAISA-N 438.435 2.781 0 1 IFAF CCC(CC)(NC(=O)c1ccc(C2CC2)c(OCC[C@H](O)C(F)(F)F)n1)C(=O)NC 206699399 WAURBFCYKNFRDO-HNNXBMFYSA-N 431.455 2.686 0 1 IFAF C[C@H]1CN(c2cccc(-n3ncc4cnc(-c5cncc(C6COC6)c5)cc43)n2)CCN1 211034112 AWEQRQAMCRCOJY-INIZCTEOSA-N 427.512 2.789 0 1 IFAF CN(C)C(=O)c1ccc2c(c1)[C@]1(CCC(C)(C)O[C@@H]1[C@]1(O)C(=O)Nc3ccccc31)NCC2 962935082 XVORSSWENXFBBR-HRNNMHKYSA-N 449.551 2.527 0 1 IFAF COC[C@H]1CCN(Cc2c(C(=O)N3CCN(C4CCCCC4)CC3)nc3ccccn23)C1 15066233 BKDPLGGLXKNPRI-FQEVSTJZSA-N 439.604 2.893 0 3 IFAF Cc1cccc2nc(Cn3c(=O)n(CCc4ccccc4)c(=O)c4ccccc43)cc(=O)n12 2467772 GBLXIDALEBDQIU-UHFFFAOYSA-N 438.487 2.771 0 1 IFAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOCCO)cc1 4054895 XGDFSPBSMFFSBX-FPOVZHCZSA-N 432.904 2.956 0 1 IFAF CC(C)(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26662219 XFGVZQGVPSMUPV-RBUKOAKNSA-N 448.456 2.605 0 1 IFAF COc1cc([C@H]2OC(c3ccc(N(C)C)cc3)=NN2C(=O)CN(C)C)cc(OC)c1OC 27442943 DYUCLKAUJCZVRG-HSZRJFAPSA-N 442.516 2.559 0 1 IFAF OC[C@H]1O[C@@H](n2ccc3c(SCc4ccc(Cl)cc4Cl)ncnc32)[C@H](O)[C@@H]1O 40934968 SVGDRRULRBIIRH-ATNYBXOESA-N 442.324 2.642 0 1 IFAF CC(=O)COc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)cc1 73223861 DONJZHNFFPCUMH-UHFFFAOYSA-N 436.574 2.894 0 1 IFAF CC(=O)NCCNc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2ccc(F)cc2)n1 82141127 ANQZVOXFCWTVEZ-UHFFFAOYSA-N 439.466 2.942 0 1 IFAF CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(CC(F)(F)F)cc1)CC2 95591612 YOBBMLUJYRHUBY-UHFFFAOYSA-N 435.450 2.630 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O 95854308 VABJLQQHMRLJOL-STSQHVNTSA-N 439.556 2.650 0 1 IFAF COc1cc(CN2CC3(CN(C)C3)c3c([nH]c4cc(OC)ccc34)[C@H]2CO)cc(OC)c1 95864890 DTBONYBPOBAORG-JOCHJYFZSA-N 437.540 2.926 0 1 IFAF CCCN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CC1 95879924 NCTNXFGVUPWJRV-SUDCFNBMSA-N 447.579 2.919 0 1 IFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2CC1CCCC1 95881524 PYNGVIMXOMYUPN-QQUTXWOLSA-N 440.515 2.981 0 1 IFAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95892382 CVKUXGCCCXQKFR-ILZDJORESA-N 446.548 2.513 0 1 IFAF CC(C)C1=C2[C@@H]3CC[C@@H]4[C@@H](O)O[C@@H]5[C@H](O)CO[C@H]6O[C@H]([C@@H]4[C@@]65O)[C@@]3(C)CC[C@@]2(C)CC1 100776811 FTZQOXPOWUWXJV-AHCPGBHJSA-N 434.573 2.746 0 1 IFAF endogenous,in-man CN1C(=O)C(C2=NN(c3ccccc3)[C@@H](c3coc4ccccc4c3=O)C2)C(=O)N(C)C1=O 103202760 WNLDODOOSPKBJI-GOSISDBHSA-N 444.447 2.767 0 1 IFAF O=c1ccn(Cc2ccc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)cc2)c(=O)[nH]1 116100651 RISSORZYEIANGE-UHFFFAOYSA-N 447.516 2.653 0 1 IFAF C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3cccc(C(F)(F)F)n3)cc2)n1)C(N)=O 144589065 SSKXEOJABNELQD-JTQLQIEISA-N 446.389 2.734 0 1 IFAF CC1(C)Oc2ncnc(N)c2N=C1c1ccc([C@H]2CC[C@H](CS(N)(=O)=O)CC2)cc1 169307775 NCYDZQMHNHOSRC-OKILXGFUSA-N 429.546 2.913 0 1 IFAF Cc1cc(C)n(-c2ccc(S(=O)(=O)N3CC(=O)N(Cc4ccccc4)C3=S)cc2)n1 169336824 CMKGSCWRNHVGKA-UHFFFAOYSA-N 440.550 2.807 0 1 IFAF C/C=C(\C)[C@@H]1CC[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1C(=O)[C@@H]1C(=O)N[C@H](C[C@@](C)(O)C(=O)O)C1=O 169721109 DKNBWAFULNYPTO-FRJUVIFJSA-N 447.572 2.756 0 1 IFAF COc1cnc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(N)=N3)c2)cn1 205356301 BLNHQDSKCVQIOQ-SUMWQHHRSA-N 445.348 2.707 0 1 IFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(Br)cnc3[nH]2)c1 587230081 FBGNWVSWAFYWLK-UHFFFAOYSA-N 446.305 2.668 0 1 IFAF CCOC(=O)[C@@H]1C(=O)N(C)c2ccccc2[C@@]12NCCc1cnc3c(OC)cccc3c12 963071203 WZPQOYAIIXVYRN-OFVILXPXSA-N 431.492 2.788 0 1 IFAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(O[C@H]3CCOC3)c2cn1)c1ccc(F)cc1 1772576024 OQOYYWAUCYQTOB-KSSFIOAISA-N 429.452 2.898 0 1 IFAF COc1ccc(C(=O)[C@@H]2CO[C@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2CO)cc1OC 2356583544 WZJHOKWDMKAFDJ-WJONJSRFSA-N 432.469 2.909 0 1 IFAF CCOC(=O)N1CCN(C(=O)c2ccc3c(SCC(=O)O)c4c(nc3c2)CCC4)CC1 6577462 ZIPDDNOSNNHGCM-UHFFFAOYSA-N 443.525 2.815 0 3 IFAF O=C1C[C@H](C(=O)N(C[C@@H]2CCCO2)[C@@H](C(=O)NC2CCCCC2)c2ccncc2)CS1 13116549 LNKWBWHOWAEXJE-HFSMHLIXSA-N 445.585 2.859 0 3 IFAF COCCNC(=O)[C@@]1(Sc2ccc(OC)cc2)CC(=O)N[C@@H]1c1ccc(OC)cc1 206024560 JBZCYZDZQCGJNW-IFMALSPDSA-N 430.526 2.559 0 3 IFAF CNC(=S)N(CCCN1CCCC1=O)[C@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 765335 MEZPRNWKJDHMKT-SFHVURJKSA-N 446.617 2.809 0 1 IFAF O=C(NC[C@H](O)c1ccccc1)[C@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381431 ZLELEMCYSMELAS-BDTNDASRSA-N 434.492 2.929 0 1 IFAF NCCC[C@@H](N)C(=O)N(CCC(=O)Nc1cnc2ccccc2c1)CCc1ccccc1 13587005 SMZCMJNRQPJCQL-JOCHJYFZSA-N 433.556 2.701 0 1 IFAF COc1ccc(CN2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3cnccn3)c2=O)cc1 25233374 YSBPXMACXPLWKK-MSOLQXFVSA-N 431.496 2.519 0 1 IFAF biogenic O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccncc1 40408160 OCESMZGTHPOBCE-RTOPKKFASA-N 446.503 2.785 0 1 IFAF O=C(Nc1cccc(F)c1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)C1CCOCC1 95894354 NRBWATGGIVYVGD-FDFHNCONSA-N 439.487 2.960 0 1 IFAF O=C1CC(=O)N(c2ccc(Cl)cc2)C(=S)N1/N=C/c1cc2ccccc2n2nnnc12 142575263 YOGHOOHARCMGLZ-SSDVNMTOSA-N 449.883 2.815 0 1 IFAF CN1CCN(c2ccc(-c3nc4c(c(NCCN5CCOCC5)n3)CCCC4)cc2)CC1 205237863 YFUZUFZJPOKBMN-UHFFFAOYSA-N 436.604 2.518 0 1 IFAF COC(=O)COc1ccc(Nc2ncc(F)c(Nc3ccc(OCC(N)=O)cc3)n2)cc1 299868131 QYCIWTPOVRMNHW-UHFFFAOYSA-N 441.419 2.519 0 1 IFAF COc1cc2c3c(c1)O[C@](C)(c1c(C)[nH]c(C(=O)NCC(OC)OC)c1C)[C@@H](C2)C3=O 587438745 QPZBVXMHGZFLEY-WNSKOXEYSA-N 428.485 2.652 0 1 IFAF Nc1cccc2c1OC(c1nn[nH]n1)=C[C@@]21Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587598938 YZFXFYWXJXYUOT-WZONZLPQSA-N 441.403 2.778 0 1 IFAF COc1c(N2C[C@@H]3CCCN(C(C)=O)[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 653707725 JQTUOSFNXWWYER-SCLBCKFNSA-N 443.475 2.629 0 1 IFAF CCc1ccccc1OCCN[C@H](C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2 653833207 CVTZKWHCHWHUNF-GOSISDBHSA-N 425.573 2.692 0 1 IFAF CCOC(=O)[C@@]1(c2ccc(Br)s2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963549115 IXYRWOJEVLIWNE-KPZWWZAWSA-N 440.315 2.930 0 1 IFAF O=C(NCc1ccccc1)NC[C@@H]1O[C@H](Cc2cc(-c3cccc(O)c3)on2)CC[C@H]1O 2356458620 PKKCUFFYIYWBBI-XJUOHMSHSA-N 437.496 2.998 0 1 IFAF COc1cc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)N3CCOCC3)no2)cc(OC)c1C 61907377 RULVMBWSXDMHAY-GOSISDBHSA-N 443.500 2.840 0 3 IFAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(Cl)cc3F)[C@@H]2C(=O)NCCOCCO)cc1 4041246 LWLJVZWHHUUQSV-CTNGQTDRSA-N 449.910 2.762 0 1 IFAF O=C1Nc2cc3c(cc2O[C@H]1CCCN1CCN(c2ccc(F)cc2)CC1)OCCO3 13780770 ROKNHTINHHYTFM-IBGZPJMESA-N 427.476 2.899 0 1 IFAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82197795 KJKSCJJOBCTAND-YSFYHYPLSA-N 440.540 2.932 0 1 IFAF C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(C(=O)NCCC3CCCCC3)cc2)CC1 95577801 VZIOBSQTAULERQ-UHFFFAOYSA-N 447.601 2.842 0 1 IFAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4ccccn4)C[C@@H]23)cc1 95869558 JQPWMOVXOHLKBV-XFAFFCHDSA-N 441.531 2.797 0 1 IFAF COCCOc1cccc(CN2CC(=O)N(c3cnn(Cc4c(C)noc4C)c3)C2=O)c1 115732788 TZNCLTSYPZBIDC-UHFFFAOYSA-N 439.472 2.530 0 1 IFAF COc1nc(NCCc2ccc(F)cc2)nc(-c2cccc(S(=O)(=O)NC3CC3)c2)n1 206756727 FQLAVWUZUZRUGO-UHFFFAOYSA-N 443.504 2.782 0 1 IFAF O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(Cl)cc3)cc2)C1=O 208161017 QSRZXEHECXXXOQ-UHFFFAOYSA-N 430.844 2.878 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@@H]2Cn2ccc(-c3ccc(F)cc3)n2)n1 210611135 BZZDKUXANMBARX-OAQYLSRUSA-N 447.474 2.862 0 1 IFAF Cc1[nH]nc(-c2nc(C(=O)Nc3cnn(C)c3[C@@H]3CC[C@@H](N)[C@H](F)CO3)cs2)c1C 221372635 MWUVGJULASHVJY-JMSVASOKSA-N 433.513 2.653 0 1 IFAF Oc1ccc2c(c1)[C@]13CCN(CC4(O)CC4)[C@@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3 221585099 BGBLNHNJQCERSP-WYMJOSIYSA-N 428.532 2.863 0 1 IFAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341 253632532 GUFHSJBKIHCMCT-NUFGAGKUSA-N 435.564 2.947 0 1 IFAF COc1cc(Nc2nccc(-n3cc(C)c(CN4CC(O)C4)c3)n2)cc(OC)c1OC 473125776 YHWMDQWUDYPHHE-UHFFFAOYSA-N 425.489 2.522 0 1 IFAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3nccc(Br)c3[nH]2)cc1 586945012 BEHNVDYGFSKIPY-LBPRGKRZSA-N 437.319 2.845 0 1 IFAF NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C[C@H]3CCCN3)c2n1 1772622609 LVJGPCQGQKMJHE-ZCFIWIBFSA-N 439.084 2.799 0 1 IFAF O=S(=O)(NCCCN=c1nc(-n2ccc3cccnc32)cc[nH]1)c1ccc(Cl)cc1 1911575047 WNJJILQNJRTKHW-UHFFFAOYSA-N 442.932 2.671 0 1 IFAF COC(=O)c1c(C(O)=C(O)c2cc3c(cc2CCN(C)C)OCO3)ccc2c1OCO2 2356599206 QTXGLTPKAWEPFB-UHFFFAOYSA-N 429.425 2.977 0 1 IFAF O=C(NCc1cccnc1)c1cc([C@H]2CCCCN2S(=O)(=O)c2ccccc2)on1 61906807 CTDJZQYBINMQBE-LJQANCHMSA-N 426.498 2.916 0 3 IFAF COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccccc3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12 61959735 YZRHXGIMWWCIJP-HULNYRCFSA-N 434.492 2.656 0 3 IFAF Cc1cccc(C)c1-n1nnnc1[C@@H]1c2ccccc2C(=O)N1CCCN1CCOCC1 199225022 WKZXBHXNBPRRDU-QFIPXVFZSA-N 432.528 2.547 0 3 IFAF COc1ccc(C(N)=O)cc1NC(=O)c1cc2cc3c4c(c2oc1=N)CCCN4CCC3 4030360 LCCUSEZYWSLNON-UHFFFAOYSA-N 432.480 2.971 0 1 IFAF COC(=O)C1=C[C@H](OC(C)=O)[C@H](O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C 13607523 IGQMBQQLKAUYLJ-XMTZKCFKSA-N 432.469 2.712 0 1 IFAF CC(C)C(=O)Nc1cccc(N2CCN(CCCCN3C(=O)[C@@H]4CCCN4C3=O)CC2)c1 13861489 ISTWNACBFZHHBA-NRFANRHFSA-N 441.576 2.610 0 1 IFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(OC)c3c1c2CCS3 26393686 OCRGXBOKPGEFOC-QHCPKHFHSA-N 436.489 2.736 0 1 IFAF NCC(=O)Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1 40862184 FORDAHCNACZSJT-UHFFFAOYSA-N 433.468 2.658 0 1 IFAF COc1ccc2ncc(F)c(CCN3C[C@@H](O)[C@H](CNCc4ccc(F)cc4)C3)c2n1 45189627 ZCRKXKQXVMKXII-IIBYNOLFSA-N 428.483 2.542 0 1 IFAF O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(Cl)c1)c1ccc(F)cc1 64415730 WJSLAVJCDJVONB-UHFFFAOYSA-N 430.911 2.637 0 1 IFAF O=C(NCCN1CCOCC1)c1cccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)c1 84651894 RVSLFZSYZHGXDA-UHFFFAOYSA-N 433.512 2.640 0 1 IFAF CC(C)[C@H](NC(=O)Cn1ccc2c3cccc(C(=O)O)c3nc-2c1O)C(=O)C(F)(F)F 100729416 PICXFJCJWZQPEA-AWEZNQCLSA-N 437.374 2.817 0 1 IFAF CCN1CC[C@H](n2cc(S(=O)(=O)[C@@H]3C(Cl)=N[C@@H]4SC=CN43)c3cccnc32)C1 169720161 FNDUSMRAKLKFLB-RZAIGCCYSA-N 437.978 2.857 0 1 IFAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@@H]1C(=O)OCC(=O)N1CCCC[C@H]1C 299846743 MYBKYZYJHVGDDO-BKGMYFCDSA-N 436.505 2.665 0 1 IFAF CCCc1c(O)ccc2c1O[C@]1(CC(=O)NCC13CN(C(=O)OC(C)(C)C)C3)CC2=O 587474811 JZNBJAIFNBLTKP-QHCPKHFHSA-N 430.501 2.806 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2c(O)nc(=O)n(Cc3ccco3)c2N)N1 587760252 OJPQIQUTPMOVAL-JDNHERCYSA-N 449.280 2.698 0 1 IFAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2sc(N3CCOCC3)nc2Cl)N1 963225380 JYIFWRDFWWXILA-JKSUJKDBSA-N 430.917 2.870 0 1 IFAF Cn1cc(-c2ccc3nc(NC(=O)c4cc(O)ncn4)cn3n2)c(-c2ccc(F)cc2)n1 1772589617 AWHAHVPEHIYGIN-UHFFFAOYSA-N 430.403 2.684 0 1 IFAF CC(=O)NCCN[C@@H]1CCc2c(sc3ncn(Cc4cccc5cccnc45)c(=O)c23)C1 1772590479 LOHLJANPVBOZEH-GOSISDBHSA-N 447.564 2.638 0 1 IFAF CC(=O)O[C@@H]1C=C[C@H](C)[C@H](C=C[C@H](C)CC=C[C@H](C)O)OC(=O)C[C@H](O)CC[C@]1(C)O 2356645609 XIRUREUKCUACKM-XWOHVGDZSA-N 438.561 2.837 0 1 IFAF Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(N)=O)[nH]c3ccc(Cl)cc23)c1 27307247 UDJDZBKDACDLLY-GFCCVEGCSA-N 433.917 2.875 0 1 IFAF CCOC(=O)N1CCN(C(=O)C2(c3ccccc3)CCN(c3cc(N)ccn3)CC2)CC1 40972517 RGSYANNBEVLWOT-UHFFFAOYSA-N 437.544 2.503 0 1 IFAF O=C(NCCCCCNS(=O)(=O)c1ccc(Oc2ccccc2)cc1)P(=O)(O)O 68245307 RSXKZRJAIWEVPD-UHFFFAOYSA-N 442.430 2.815 0 1 IFAF CC(C)C1=C2[C@H]3CC[C@@H]4[C@@H](O)O[C@@H]5[C@H](O)CO[C@@H]6O[C@@H]([C@@H]4[C@]65O)[C@]3(C)CC[C@]2(C)CC1 85728312 FTZQOXPOWUWXJV-WUARGOOHSA-N 434.573 2.746 0 1 IFAF in-man CN1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@@H](C(=O)NC1CCCCC1)[C@@H]2CO 95878961 SBHDEJOQPQEDOB-LGKPFJOYSA-N 439.531 2.697 0 1 IFAF CO[C@@H]1O[C@@H]2O[C@]3(CC[C@@]2(O)[C@@H]1O)[C@H](C)C[C@@H](OC(C)=O)[C@H]1C(C)(C)CCC[C@@]13C 96932722 GSXSRLNHVCOZGT-BETHHPKWSA-N 426.550 2.761 0 1 IFAF CC[C@@H](C)[C@H]1C(=O)[C@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccc1 139659111 WUQBLMPADJJIFK-ZMYBRWDISA-N 425.510 2.842 0 1 IFAF Cc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2C2=C[C@H]3N=CCN[C@@H]3C=C2)n1 169722332 WTBLUKVFCSUYHD-TZIWHRDSSA-N 439.523 2.856 0 1 IFAF CCCCCC(=O)O[C@H]1C[C@](C)(O)[C@@H]2CC[C@](C)(/C=C3\OC(=O)C(COC(C)=O)=C31)O2 238775679 JQVVOIUDDPAGDM-NKGXEYEXSA-N 436.501 2.871 0 1 IFAF C[C@H](O)[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 299853186 GWOSNYDXMPKPRY-DKAWXBQCSA-N 438.561 2.686 0 1 IFAF CN(Cc1cc([C@H](CC(=O)O)c2ccc3c(c2)nnn3C)ccc1Cl)S(C)(=O)=O 584905756 USDLDJOPUXHGLC-HNNXBMFYSA-N 436.921 2.620 0 1 IFAF in-vitro CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)NCC(=O)O)cc1)CC2=O 587488868 SAIAUFAEJKEUPP-NRFANRHFSA-N 433.482 2.588 0 1 IFAF CS(=O)(=O)c1cc(-c2cccc(F)c2)cc(S(=O)(=O)c2cnc(CN)s2)c1 1857541137 CQLUCWCAJNOQTK-UHFFFAOYSA-N 426.516 2.644 0 1 IFAF N=C(N)c1ccc([C@H]2Cc3ccc(C(F)(F)F)cc3B(O)O2)cc1OCc1cccnc1 1857549342 NWAGTUQRZPXSNY-LJQANCHMSA-N 441.218 2.965 0 1 IFAF O=S(=O)(NCCCN1CCN(c2ccccc2F)CC1)c1cccc2cccnc12 4787634 QXQLIYVEURRKHO-UHFFFAOYSA-N 428.533 2.865 0 3 IFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@H](NC(C)=O)C2)c(OC)c1 772848 UGVMIWVTDVVLCV-LXBDKUERSA-N 437.496 2.533 0 1 IFAF Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCCCc4ccc(C(=O)O)cc4)c3)cc21 73294152 IZXBTKLQMRWWLH-UHFFFAOYSA-N 430.464 2.989 0 1 IFAF O=C(Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@H](c1ccccc1)CN2)c1ccco1 82209960 ODJVUXBRPXPXSZ-SFHVURJKSA-N 428.448 2.919 0 1 IFAF COc1cc2ncnc(N3CCN[C@@H](c4cc(OC)c(OC)c(OC)c4)C3)c2cc1OC 96168413 MFURIWDPBUYKQD-QGZVFWFLSA-N 440.500 2.824 0 1 IFAF CC1(C)c2cc(C(=O)N3CCN(CCO)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114802230 WGRSEKFEWBEPMS-UHFFFAOYSA-N 442.519 2.660 0 1 IFAF Cc1nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ncn(C)n4)C[C@@H]3C2)nc(C)c1Cl 116828304 GAOBXRIBTMRESF-HZPDHXFCSA-N 437.935 2.751 0 1 IFAF CC1=C(C(=O)NC2CC2)[C@@H](c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1 139372784 RBIBCAIEECKOAE-KRWDZBQOSA-N 425.880 2.880 0 1 IFAF COc1ccc(C(=O)N2C[C@H](Oc3nccc(C#N)c3C)CC[C@H]2C)c(-n2nccn2)c1 143428099 GNXXSBWPJIOWSN-DNVCBOLYSA-N 432.484 2.923 0 1 IFAF C[C@@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1 169345819 SLVOMIAPZSSUTQ-CUWPLCDZSA-N 445.560 2.566 0 1 IFAF CNC1CCN(c2ccc(Nc3ncc4c5ccncc5n(C[C@@H](C)O)c4n3)nc2)CC1 169706873 HAIOZJCGJQHANW-OAHLLOKOSA-N 432.532 2.687 0 1 IFAF COc1ccc(Cn2nc(N3CCCC3)nc2CCc2nc3c(C)ncc(C)n3n2)cc1 210640509 AIXISQZMRKHLEY-UHFFFAOYSA-N 432.532 2.775 0 1 IFAF CN(C)S(=O)(=O)c1cccc2nc([C@@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12 587150938 VOCZHMUBLIXQSF-CYBMUJFWSA-N 434.468 2.608 0 1 IFAF COC(=O)C(=O)C[C@]1(c2cnn(-c3ccccc3)c2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587429779 ASTYTFFLGNFDTI-CJAUYULYSA-N 446.459 2.964 0 1 IFAF COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@@]21N[C@@H](N)N(CC(F)F)C1=O 1772640349 QSFIZNNJBHAJRU-CAGFCTSJSA-N 435.515 2.741 0 1 IFAF O=C1N(CCO)c2cccc(Cl)c2C12CCN(c1nc(O)c3c(n1)CCCC3)CC2 1857578423 OTGSIWARTZTTNU-UHFFFAOYSA-N 428.920 2.592 0 1 IFAF COC(=O)[C@]1(Cc2ccc(O)c(C[C@@H](O)C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1 1857654258 IVQPDVIWUUPTLO-NTKDMRAZSA-N 442.464 2.638 0 1 IFAF COc1cccc(NC(=O)c2nnc(C(=O)Nc3ccc(OCC(=O)O)cc3)s2)c1 1857754762 GQIZZKNJQGWEHR-UHFFFAOYSA-N 428.426 2.515 0 1 IFAF CCCCNC(=O)c1ccc2c(c1)NC(=O)CN2C(=O)c1cc(OC)c(OC)c(OC)c1 1857773513 VDKPERZLDYLAIL-UHFFFAOYSA-N 441.484 2.841 0 1 IFAF CC1=C2CC(=O)OC(C)(C)C2=CC[C@]2(C)[C@@H]1C[C@@]1(C)C(=O)[C@@]3(C)O[C@H]4OC(=O)[C@@]2(C3=O)[C@H]41 2356335223 WMJMZLGVIAIFFR-KURUHYRVSA-N 440.492 2.817 0 1 IFAF CCOC(=O)N1CCC(NC(=O)[C@@H]2CCCN(C(=O)c3cc4sccc4n3C)C2)CC1 6577217 KFWUMUYBEZOXTE-OAHLLOKOSA-N 446.573 2.829 0 3 IFAF COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOC[C@H]1C(N)=O 34800046 MRMPJCJPMMLVBE-KRWDZBQOSA-N 445.882 2.861 0 1 IFAF O=c1[nH]c(=O)n(COCc2ccccc2)c(Cc2ccccc2)c1I 84670055 DZMYZUPNSMGTEY-UHFFFAOYSA-N 448.260 2.906 0 1 IFAF O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@H]2C1 95798159 KMROYMYNBGOWDL-CQOQZXRMSA-N 431.467 2.699 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95856157 KNOZLDDBSFHVTH-GXZWQRSESA-N 444.507 2.909 0 1 IFAF CCCn1cc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1 96283102 BIYHERJIIMZOGR-UHFFFAOYSA-N 425.514 2.746 0 1 IFAF Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(NCC(=O)O)nc5)n4)CCC3)cn2)cn1 114768003 KTCNCLBKQXABAZ-UHFFFAOYSA-N 444.455 2.532 0 1 IFAF Cn1cc(-c2cc(S(N)(=O)=O)cnc2Oc2ccc(F)cc2F)c2cc[nH]c2c1=O 146790661 GZARHDOILIVPIO-UHFFFAOYSA-N 432.408 2.647 0 1 IFAF N#Cc1cnc(C(=O)Nc2ccc(C3(O)CCS(=O)(=O)CC3)cc2C2=CCCCC2)[nH]1 146869093 DICWNZSIZHEUPQ-UHFFFAOYSA-N 440.525 2.887 0 1 IFAF CN(C)S(=O)(=O)c1ccc2nc(CN(C[C@H]3CCCO3)C(=O)OC(C)(C)C)[nH]c2c1 587197682 SKEDBIYECFCYNY-CQSZACIVSA-N 438.550 2.729 0 1 IFAF CCn1ccc(C(=O)C[C@]2(C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)n1 587764452 PZQNYIIVWPQLJY-WYRIXSBYSA-N 438.297 2.980 0 1 IFAF CCOC(=O)[C@@]1(c2ccccc2C2OCCCO2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962901844 SLCUICOIYNZBRG-WMZHIEFXSA-N 429.444 2.667 0 1 IFAF Cc1c(O)ccc2c1[C@@]1(C=C(C(=O)O)OC=C1OCc1ccccc1F)N[C@H](C(=O)O)C2 963526281 OHEYWXXQTGFPTH-HJPURHCSSA-N 441.411 2.691 0 1 IFAF O=C(C1CCS(=O)(=O)CC1)N1CCN(c2ccc(F)cn2)C[C@H]1c1cccc(F)c1 1772629339 ZBCMWNKGLPFDFR-IBGZPJMESA-N 435.496 2.575 0 1 IFAF NC(=O)c1c(F)ccc(OCCc2nn(-c3ccc(Br)cc3)c(=O)o2)c1F 1857592719 BVZNBBMZJFBLPW-UHFFFAOYSA-N 440.200 2.587 0 1 IFAF COC(CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccccc2C)C1=O)OC 15953966 VKNOYTRGTAJFOT-HYBUGGRVSA-N 433.508 2.780 0 1 IFAF biogenic COc1cc(NS(=O)(=O)c2ccc(-n3sc4ccccc4c3=O)cc2)nc(OC)n1 27988445 GBLVVSNXMBWCAO-UHFFFAOYSA-N 444.494 2.660 0 1 IFAF CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)Cc1cc(F)cc(F)c1 28094571 ZLAWHQNYVGYHNG-KKSFZXQISA-N 445.510 2.656 0 1 IFAF CCCN1[C@H](C(=O)NCc2ccccn2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21 95881314 UZLZPMGQYFFYLO-ZQRMPTRQSA-N 448.567 2.501 0 1 IFAF O=C(Cc1ccncc1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1 95907121 VKLUEJXQBKWDCF-HSALFYBXSA-N 446.935 2.514 0 1 IFAF CCCC(=O)O[C@@H](CN1CCN(c2ccccc2OC(C)C)CC1)CN1CCCC1=O 103209219 WSPJYCKRHABUCM-FQEVSTJZSA-N 431.577 2.930 0 1 IFAF Cc1csc([C@@H](O)[C@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)n1 148288088 VGWNPSUSZJAAIC-KXBFYZLASA-N 426.546 2.576 0 1 IFAF COc1cc(Nc2nccnc2NS(=O)(=O)c2cccc(C(=O)O)c2)cc(OC)c1 299823674 SBOGLKPGLMWJDQ-UHFFFAOYSA-N 430.442 2.736 0 1 IFAF COc1ccc(S(=O)(=O)NCCc2cccc3cc(F)ccc23)cc1N1CCNCC1 653724776 RHWWHGBRKFULHE-UHFFFAOYSA-N 443.544 2.918 0 1 IFAF CN1c2ccccc2[C@]2(NCCc3ccc(O)cc32)[C@H](C(=O)Nc2ccccc2)S1(=O)=O 963341673 OOPNWBYTXKOJCQ-LADGPHEKSA-N 449.532 2.568 0 1 IFAF C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@]12O 1857582100 AISBGAJDNGFBRL-YIYWIVLGSA-N 446.540 2.937 0 1 IFAF O=C(Cn1cccc(O)c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 1857599381 PEFBFISDEVURKN-NRFANRHFSA-N 445.475 2.506 0 1 IFAF CS(=O)(=O)CCc1c(CN2C(=O)C3(CC3)c3ccncc32)nc2cc(Cl)ccn12 1857635347 TXBDQQMZDUQKIK-UHFFFAOYSA-N 430.917 2.548 0 1 IFAF O=C1N[C@@H]2CS[C@H](CCCCC(=O)N3CCN(CC=Cc4ccccc4)CC3)[C@@H]2N1 2356756201 FWWCHTFGZADARC-KCZVDYSFSA-N 428.602 2.570 0 1 IFAF CCOC(=O)N1CCC(NC(=O)[C@H]2CCCN(C(=O)c3cc4sccc4n3C)C2)CC1 6577218 KFWUMUYBEZOXTE-HNNXBMFYSA-N 446.573 2.829 0 3 IFAF COc1c(C(C)=O)c(O)cc(O)c1[C@]1(O)c2cccc(O)c2C(=O)c2c(O)cc(C)cc21 15217323 YYRWFFHWAITJEB-DEOSSOPVSA-N 436.416 2.857 0 1 IFAF biogenic Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@H](O)c3ccccn3)nn2)CC1 45335626 UVBXNVJUKVHGQV-QFIPXVFZSA-N 445.523 2.743 0 1 IFAF O=C(Cc1ccccn1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95869515 CUEGKABNDJEYDB-JCYRPKCISA-N 445.494 2.628 0 1 IFAF C[C@H]1Oc2cc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)ccc2N(C)C1=O 113086933 KJHJENBNBAVKDZ-PWSUYJOCSA-N 435.889 2.900 0 1 IFAF Ic1cccc(CN[C@@H]2[C@@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3C3(OCCO3)[C@H]6[C@@H]52)c1 169295159 MUPHFIXXGVFOQG-PLQVUKJCSA-N 435.305 2.880 0 1 IFAF CN(C)CCNCc1cc([C@H]2c3ccc4cccnc4c3NS(=O)(=O)N2C)ccc1F 205635468 UDPDZNTZBHHPSH-QFIPXVFZSA-N 443.548 2.717 0 1 IFAF CC1(C)c2cc(Cl)ccc2C(=O)N1c1cncc(N2CCN(S(C)(=O)=O)CC2)c1 223948376 UNNRJVVTDFRZSH-UHFFFAOYSA-N 434.949 2.712 0 1 IFAF Cn1c(=O)c(Cl)cn(Cc2ccccc2OCC(=O)Nc2ccccc2Cl)c1=O 299859121 WFFCWBLLNZCAMA-UHFFFAOYSA-N 434.279 2.920 0 1 IFAF Cn1nc(-c2ccccc2)cc1C(=O)N[C@H](CCC(=O)NC1CCCCCC1)C(=O)O 473149615 JHLGTMSGLDNSFZ-GOSISDBHSA-N 426.517 2.889 0 1 IFAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2ccc(-n3cnnn3)cc2[nH]1 586946187 OLJCNMVHWZRTPP-UHFFFAOYSA-N 443.539 2.807 0 1 IFAF CC(C)(C)OC(=O)N1CCC(OCC(F)(F)F)(c2nc3c(O)nc(O)nc3[nH]2)CC1 587091694 MVCMKTQRDISFRN-UHFFFAOYSA-N 433.387 2.569 0 1 IFAF CCOc1ccccc1[C@](N)(c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1)C(F)(F)F 587092880 OKQKFNAYARBFLZ-SFHVURJKSA-N 442.463 2.977 0 1 IFAF COC(=O)c1c(CC(=O)O)[nH]c([C@]2(C)c3c(ccc(OC)c3OC)C[C@H](C)N2C)c1C 962617289 CBFMOFCTQFOEDA-MYODQAERSA-N 430.501 2.894 0 1 IFAF CCN(CC)C(=O)[C@]1(c2cn(C)c3ccccc23)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963467736 GYFVDEHRWOCILH-CPJSRVTESA-N 435.524 2.903 0 1 IFAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1)N1CCN[C@H](CO)C1 1772651955 FTJAPQFLCMDRST-AWEZNQCLSA-N 432.402 2.847 0 1 IFAF CC=C(C)C(=O)O[C@H]1[C@@H](O)[C@]2(C)[C@H]([C@@H](C)O)CC[C@@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 2356501364 WYMGKLKWWHPNFG-CMGWJETQSA-N 448.600 2.881 0 1 IFAF COc1ccc([C@H]2[C@@H](C(=O)N3CCCN(C)CC3)CC(=O)N2c2ccc(OC)cc2)cc1 263590389 XNKKBRRTPVBLSJ-UPVQGACJSA-N 437.540 2.962 0 3 IFAF O=C(O)C[C@H](NC(=O)CCCCc1ccc2c(n1)NCCC2)c1ccc2[nH]c(=O)oc2c1 13817632 HMSRWRARJSOMMA-SFHVURJKSA-N 438.484 2.919 0 1 IFAF COc1ccc(C[C@]2(OC(C)=O)C(=O)OC[C@H]2Cc2ccc3c(c2)OCO3)cc1OC 15265694 AJJJAWBHPZAOKJ-UZUQRXQVSA-N 428.437 2.693 0 1 IFAF biogenic CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@@H](O)C2 40864054 VKSSJQWARREZDB-SIXWZSSISA-N 447.523 2.739 0 1 IFAF O=C1NCCN1c1ccc(S(=O)(=O)Nc2ccc(I)cc2)cc1 73141399 LVAJSWICQDDDIF-UHFFFAOYSA-N 443.266 2.622 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ccc(NC(=O)C3CCCCC3)cc2CC1=O 95754751 YWHCCLJNAQXNHD-STSQHVNTSA-N 445.604 2.916 0 1 IFAF C[C@H]1CN(c2ccncc2CC(=O)c2cccc(-c3c(F)cccc3F)n2)C[C@@H](N)[C@@H]1O 96177669 NZGXRXBPGGFYAY-NDGOPHNLSA-N 438.478 2.992 0 1 IFAF CC(C)(Oc1ccc(-n2cccn2)cn1)C(=O)N[C@@H]1[C@H]2C[C@H]3C[C@@H]1C[C@@](CC(N)=O)(C3)C2 100065656 NOWYWFGCVSZISC-VUXZEDPKSA-N 437.544 2.611 0 1 IFAF Cc1cc(CN2CC[C@@](C)(O)C2)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O 169711446 RRXVYXVFENQLEQ-AREMUKBSSA-N 447.535 2.970 0 1 IFAF CN(C)c1cccc2c(S(=O)(=O)NCc3nc4cc5nc(O)[nH]c5cc4[nH]3)cccc12 586943271 YAIPYRGIROAIDF-UHFFFAOYSA-N 436.497 2.843 0 1 IFAF Cc1cccc([C@]2(CS(C)(=O)=O)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587608183 PUFDOTUBWOONSW-UGKGYDQZSA-N 425.462 2.997 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC[C@@H]2N2CCS(=O)(=O)CC2)N1 587842889 GZNGNKLLVREWNK-ZNZDAUKMSA-N 445.398 2.991 0 1 IFAF CCOC(=O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@]12NCCc1nc3ccccn3c12 962983561 BQMKOGXIFRQUHZ-HOYKHHGWSA-N 434.496 2.507 0 1 IFAF CC(C)n1cc([C@@H](O)[C@@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)cn1 1772580783 FMLUIVZIXGFWRC-VGSWGCGISA-N 437.548 2.589 0 1 IFAF Oc1nc(N2CCOCC2)nc(NCC2CCNCC2)c1-c1nc2ccccc2s1 1772609152 PAVVYFNWWDOWPL-UHFFFAOYSA-N 426.546 2.707 0 1 IFAF O=C1NC2(CCCCC2)n2c1c(Cl)cc(Nc1cc(NC(=O)C3CC3)ncn1)c2=O 1772635126 RLDAVKBTPHGEED-UHFFFAOYSA-N 428.880 2.744 0 1 IFAF COc1cc2ncnc(N3CCOCC3)c2cc1OCCN=c1[nH]c2ccccc2s1 1857539459 TYMCCWJEDPSKIP-UHFFFAOYSA-N 437.525 2.998 0 1 IFAF Cc1c(C(=O)N2CCC(C3(C(F)(F)F)CC3)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857604508 RCXXXYXIIAUQFC-UHFFFAOYSA-N 434.422 2.711 0 1 IFAF O=C(NCC1(COc2ccc(C(F)(F)F)cn2)C[C@@H](O)[C@H](O)C1)c1ccc(F)cc1 2356300096 ASOFNHBUMJYZDO-HZPDHXFCSA-N 428.382 2.550 0 1 IFAF COC(=O)C(=Cc1ccc2c(c1)OCO2)[C@@H](Cc1cc(OC)c2c(c1)OCO2)C(=O)OC 2356759999 QOUBFZQTKRLGGJ-MRXNPFEDSA-N 442.420 2.741 0 1 IFAF CN(C)CC(C)(C)CNC(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1 12705572 XLZXIHLNWHQIBB-HSZRJFAPSA-N 436.600 2.748 0 3 IFAF CCS(=O)(=O)N1CC(=O)N(c2cc(C)ccc2C)[C@@](C)(C(=O)NC2CCCCC2)C1 8590731 YIQKDYPMWCQNPF-JOCHJYFZSA-N 435.590 2.509 0 1 IFAF CCOC(=O)C1CCN(c2ncc(NS(=O)(=O)c3ccccc3C)cc2C(=O)O)CC1 21883357 CPKMHYILIWHJDM-UHFFFAOYSA-N 447.513 2.669 0 1 IFAF O=C(NCCCSc1nnnn1-c1ccccc1)NC(=O)NCCCc1ccccc1 64540521 OOIBYINKUKPYAY-UHFFFAOYSA-N 439.545 2.786 0 1 IFAF CCOc1ccc(C(=O)N[C@H](C)C(=O)C(=O)Nc2cc[nH]n2)c(Cl)c1C(F)(F)F 64559778 SVWMYRNQZSRCPR-MRVPVSSYSA-N 432.786 2.807 0 1 IFAF COc1ccccc1CCNc1ncc(C(=O)NCCNC(C)=O)c(-c2cccc(C)c2)n1 82147577 JFAXAFBCNSLCNJ-UHFFFAOYSA-N 447.539 2.981 0 1 IFAF COC(=O)Cn1c(=O)c(NCc2ccccc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82204466 HHYGAZNOJUXYDZ-SFHVURJKSA-N 426.517 2.560 0 1 IFAF CCCNC(=O)N1CC2(CN(CC3CC3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95666741 PUKRFCORAGAWOD-FQEVSTJZSA-N 426.561 2.619 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)CC2CC2)Oc2c(NC(=O)C3CC3)cccc2C1=O 95833493 MULGLWHDMXCJTJ-VWKPWSFCSA-N 429.561 2.597 0 1 IFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@H](CC(=O)O)O[C@@H](CO)[C@H]2O3)cc1 95901572 WGYNXZDTDZWEBG-DOSUHQCWSA-N 428.441 2.808 0 1 IFAF Cn1c(N2CCO[C@@H](c3cccc(NC(=O)C4CC4)c3)C2)nc(-c2ccncc2F)cc1=O 113091978 MUEXUDMFBGMAGK-OAQYLSRUSA-N 449.486 2.908 0 1 IFAF C#CCOc1cnc(C(=O)Nc2cccc([C@]3(C(F)(F)F)CCSC(N)=N3)c2)cn1 147106750 KBMYLPCBXGFVLB-SFHVURJKSA-N 435.431 2.950 0 1 IFAF COCCCOc1cc([C@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(Cl)c1OC 216032965 PLOOVFGIQXVDOY-IFXJQAMLSA-N 426.941 2.804 0 1 IFAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(Br)nc1 221677424 UQOZSNMDWKOGKY-YGOYTEALSA-N 426.246 2.652 0 1 IFAF COCCN(C)c1ncc(F)c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 261138278 MOOAZEOWCAVMSM-HNAYVOBHSA-N 431.512 2.553 0 1 IFAF O=C(CN1CCC(O)CC1)N1N=C(c2cc3ccccc3oc2=O)C[C@@H]1c1ccccc1 653721483 LZSURFBYNUYTDS-JOCHJYFZSA-N 431.492 2.927 0 1 IFAF COC(=O)[C@@H]1[C@@H](C)CC(=O)C[C@@]12N[C@H](C(=O)O)Cc1ccc(Oc3ccc(O)cc3)cc12 962920331 DSZGREMBMOEUDH-YZORTZSXSA-N 439.464 2.767 0 1 IFAF COc1cccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)[C@H](c3cccs3)C2)c1 1772604570 HBUQZZMAFNAKMR-IBGZPJMESA-N 434.583 2.971 0 1 IFAF COc1cc2c(cc1-c1cnco1)C(=O)N(C)[C@@]1(CCN(C(=O)N3CCCCC3)C1)N2 28529537 RNJIYWDDFNGEMY-JOCHJYFZSA-N 425.489 2.856 0 1 IFAF C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(-c3ncco3)ccnc12 33820013 ZWHQVDHDJSPINY-OAHLLOKOSA-N 443.463 2.774 0 1 IFAF Cc1ccc(/C=C/C(=O)N[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(C)[C@@H]3C6)cc1 36221557 JRFZMFGBYRTYRZ-MDZANWBPSA-N 444.531 2.891 0 1 IFAF in-vivo CNC(=O)CN1c2ccccc2N(C2CCN(C3CCC(C(C)C)CC3)CC2)S1(=O)=O 49054460 DJCHJXJTDJZMOI-UHFFFAOYSA-N 448.633 2.983 0 1 IFAF O=C(CNS(=O)(=O)NCc1cccc(Oc2ccccc2)c1)NCc1ccccc1 73280118 QWTYBPYYKPMYRW-UHFFFAOYSA-N 425.510 2.719 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C 95570828 WSRPYHZBDDQXRH-MCFFVMPBSA-N 445.560 2.778 0 1 IFAF COc1ccc2nccc(OC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1 96284053 DSDOZOZJMRNMPG-WBVHZDCISA-N 438.484 2.521 0 1 IFAF COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CCNC[C@H]5O)c4n3)cnc2c1 103240618 LJSSJGXMPSLSIR-NHCUHLMSSA-N 434.496 2.676 0 1 IFAF CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4cccc(F)c4)c3)nc2n(CCC)c1=O 115138965 RUHMEAOTGMZPDS-UHFFFAOYSA-N 434.475 2.761 0 1 IFAF CCNC(=O)Nc1nc2cc(-c3cnc(C4(O)CNC4)nc3)cc(-c3ccccn3)c2s1 144716026 XEZBEYSHCNQCTR-UHFFFAOYSA-N 447.524 2.748 0 1 IFAF O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1C2)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 169295512 QXNIAWXOIMCJBX-MBOZVWFJSA-N 432.542 2.945 0 1 IFAF O=c1c(-c2nc3c(O)nc(S)nc3[nH]2)cc(Br)cn1Cc1ccccc1 587006407 NALISNPFTNNXJO-UHFFFAOYSA-N 430.287 2.987 0 1 IFAF CCCCN1C(=O)NC(=O)[C@H](N(CC)Cc2nc3cc(C(F)(F)F)ccc3o2)[C@H]1N 618015629 XIQPWBJSHAAOLX-CVEARBPZSA-N 427.427 2.674 0 1 IFAF CCN1C[C@@H]2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)[C@H]2[C@H](N2CCCC2)C1 1857645760 JXYHNJRQELUEGF-DYXWJJEUSA-N 426.388 2.932 0 1 IFAF C[C@@H]1CNC(c2ccc(-c3nc(-c4ccc(C5=N[C@H](C)CN5)cc4)nc(N(C)C)n3)cc2)=N1 1658588 KUNUEPQNRDPWBI-HZPDHXFCSA-N 440.555 2.748 0 1 IFAF CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@H]3CCCO3)cc21 2487448 XHWDZMQRTRJNHD-MJGOQNOKSA-N 433.549 2.876 0 1 IFAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@H]1C(=O)NCCN1CCOCC1 4206452 NTXWJOYTERROON-IFMALSPDSA-N 443.931 2.889 0 1 IFAF C[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 4547864 LQKXYRBYLKNMGK-VDGAXYAQSA-N 428.529 2.874 0 1 IFAF CCCCn1c(=O)c2c(ncn2S(=O)(=O)c2cc(F)ccc2C)n(CCCC)c1=O 28232084 NDHQOCJWZWFTCE-UHFFFAOYSA-N 436.509 2.644 0 1 IFAF O=C1[C@@H](NS(=O)(=O)c2ccc3cc[nH]c3c2)CCN1c1ccc([C@@H]2CCCN2)cc1F 66103726 KVUGWAUCDBUBJR-OALUTQOASA-N 442.516 2.815 0 1 IFAF CCCCNC(=O)[C@H](CSCNC(C)=O)NC(=O)c1csc(-c2ccccc2)n1 82071070 MNNRYBNYYYJWLJ-INIZCTEOSA-N 434.587 2.652 0 1 IFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCc1ccccc1 95886896 BRRLXTVYUKBKIA-VPBXCIAMSA-N 438.568 2.545 0 1 IFAF O=C(Cn1cnc2cccnc21)N1CCN(c2scnc2-c2nc3ccccc3[nH]2)CC1 143608759 SCZVUUKBPVPDQO-UHFFFAOYSA-N 444.524 2.780 0 1 IFAF CC(C)c1cn(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4nc(N)ncc34)c2)nn1 169707808 OLGQJJKPHSMQPF-UHFFFAOYSA-N 447.503 2.574 0 1 IFAF CCN(CC)CCN1C(=O)C(=O)[C@@H](C(=O)c2ccccc2)[C@H]1c1ccc(OC)cc1OC 169719353 FXISTMYSHLWZMB-FGZHOGPDSA-N 438.524 2.997 0 1 IFAF NC[C@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2Br)CC1 218671748 KDVZJCYZKUTIHP-CYBMUJFWSA-N 445.287 2.662 0 1 IFAF C[C@H]1CN(Cc2ccc3c(-c4cnn(C)c4)cc(C(N)=O)nc3c2)C[C@@H](C(F)(F)F)O1 221615164 KTYWQIWONODXST-BUXKBTBVSA-N 433.434 2.886 0 1 IFAF N[C@H]1CC[C@@H](C(=O)Oc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)CC1 253664469 DWWVGDIYCFXXCK-KLPPZKSPSA-N 427.409 2.705 0 1 IFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)CN2CCc3cc(Cl)ccc32)CC1 261087825 CXQZLLASRGZUFU-RZDIXWSQSA-N 427.998 2.705 0 1 IFAF O=C1CCc2cc3nc(CNS(=O)(=O)c4ccc(Br)s4)[nH]c3cc2N1 586943001 UXSWYFLBTIPTBH-UHFFFAOYSA-N 441.332 2.750 0 1 IFAF Nc1ncnc2[nH]c(-c3cn(C4CC4)c4cc(N5CCCC[C@H](N)C5)c(F)cc4c3=O)nc12 587172559 IJLLYBIMCQXJCM-LBPRGKRZSA-N 448.506 2.709 0 1 IFAF O=C(CCCCn1c(=O)[nH]c2ccsc2c1=O)N1CCN(c2cccc(Cl)c2)CC1 4763683 FXEABPZRXNAUJJ-UHFFFAOYSA-N 446.960 2.924 0 1 IFAF COc1cccc(CNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)c1 20355062 IJEOCHOGLPZVPU-LJQANCHMSA-N 439.537 2.961 0 1 IFAF CC(=O)NC[C@H]1CN(c2ccc(-n3cc(NC(=O)OC(C)(C)C)cn3)c(F)c2)C(=O)O1 28089391 SJZORSJYTHEDBP-HNNXBMFYSA-N 433.440 2.820 0 1 IFAF COc1cc2c(cc1OCCCN)CC[n+]1cc3c(OCCCN)c(OC)ccc3cc1-2 28814945 BOZVABGBJZGIAN-UHFFFAOYSA-N 438.548 2.823 0 1 IFAF COc1ccc(CNC(=O)c2cccc(C(=O)NCC[C@@H]3CCCNC3)c2)cc1OC 45354472 NJIUVRPTTTYJEH-KRWDZBQOSA-N 425.529 2.753 0 1 IFAF COc1cc(C2=NO[C@H](C(=O)Nc3ccccc3C(=O)NC(C)C)C2)cc(OC)c1OC 84653083 MUQAQDJOAVJUPO-FQEVSTJZSA-N 441.484 2.982 0 1 IFAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@H](NC(=O)C3CCCC3)[C@@H](CO)O2)nn1 95797249 ITJYKBHCNFWCLH-LQBOVUBWSA-N 428.533 2.559 0 1 IFAF COc1ccc(OC)c([C@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)c1 103870996 AZMKHDGTGWRNGD-KRWDZBQOSA-N 431.448 2.650 0 1 IFAF CC[C@H](C)[C@H](C)NC(=O)[C@@H](CC1CCCCC1)NC(=O)N[C@@H](CCCCN)C(=O)O 146669593 QESTYHACMRZORU-PBWTXFEYSA-N 426.602 2.758 0 1 IFAF CC1(C)C=Cc2c(ccc3c2NC(=O)[C@@]32C[C@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@H]4C2(C)C)O1 146953778 RNWRZMCJFWSZOX-LDFQAZLFSA-N 447.535 2.740 0 1 IFAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(N)cc1c2[Si](C)(C)C 195250485 IKYNHXULLZTJJN-DEOSSOPVSA-N 449.583 2.597 0 1 IFAF O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1)[C@H]1CCCc2ncsc21 223934361 HRFKBGNRLIATAU-ZFWWWQNUSA-N 441.479 2.562 0 1 IFAF CC[C@H](O)C1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)CC1 261141624 NEGMNIKKQHKULB-QRFRQXIXSA-N 449.621 2.766 0 1 IFAF O=S(=O)(c1cc(Br)cc(-c2nc3cccnc3[nH]2)c1F)N1CCOCC1 587140298 XWHKMDVJZNLUHN-UHFFFAOYSA-N 441.282 2.547 0 1 IFAF CN1CC(=O)N(CCCCC(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)C1=O 587661448 OMUXEVJFJVKSEF-UHFFFAOYSA-N 436.443 2.907 0 1 IFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@]1(c1cccnc1)[C@H]1CCNC1 963135179 DGYOGJQXQSGBQM-WDUKFBBWSA-N 430.530 2.638 0 1 IFAF CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)N(C)CC(=O)O 1857586269 YMCXCBLTTUSMQO-CLFYSBASSA-N 425.570 2.629 0 1 IFAF CC(=O)O[C@@H]1C[C@](C)(O)C[C@H](OC(=O)c2ccc(O)cc2)[C@@H]2[C@]1(C)C=C[C@]2(O)C(C)C 2356505198 VTKBDVQNTLNDPD-MCIGMTSASA-N 432.513 2.974 0 1 IFAF O=C(N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@@H]12)c1cnccn1 2356763585 KVGKHDMURIGLQQ-IFMALSPDSA-N 439.475 2.612 0 1 IFAF Cc1ccc(OCCC(=O)OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1 9539548 NLVQSSMVCJIVSO-UHFFFAOYSA-N 434.514 2.505 0 3 IFAF Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCn3cc(C4CCCC4)nn3)O[C@@H]2CO)cc1 95903184 AEHUBNOKDRALPB-KAGYGMCKSA-N 448.589 2.521 0 3 IFAF COc1cc(Nc2nn3c(NCC(C)(C)N)cc(C4CC4)nc3c2C(N)=O)cc(OC)c1 6745353 XNYWWKRLFGHJRZ-UHFFFAOYSA-N 439.520 2.616 0 1 IFAF in-vitro CC(C)N1C(=O)c2ccccc2[C@@H](NC(=O)[C@H](C)NC(=O)CC2CCCCC2)C(=O)N1C 27109075 JLQLEAFPUREBCN-HRAATJIYSA-N 442.560 2.557 0 1 IFAF COc1ccc(Cl)cc1C[C@H]1CNC(=O)CN(C(=O)N[C@@H](C)c2ccccc2)C1=O 28894999 GPEPQPOPJWAZHO-YOEHRIQHSA-N 429.904 2.937 0 1 IFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1 95886900 JOEKHTNVWLEBBB-CLAROIROSA-N 438.515 2.523 0 1 IFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1 95886905 JOEKHTNVWLEBBB-YUMYIRISSA-N 438.515 2.523 0 1 IFAF COc1cc(-c2ncoc2-c2ccc(OC)c3c2ncn3CC(N)=O)cc(OC)c1OC 96931667 WJDZBMYVUAWKGI-UHFFFAOYSA-N 438.440 2.878 0 1 IFAF COc1ccccc1N1CCN(C[C@@H](O)CCNC(=O)c2ccc3ccccc3n2)CC1 473248654 PPRPQASEYHUGIG-FQEVSTJZSA-N 434.540 2.546 0 1 IFAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3ccnc(O)c3[nH]2)cc1 586953334 SGENWFCLMJMEAJ-HNNXBMFYSA-N 447.517 2.516 0 1 IFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)c1nn(C)c(=O)c2ccccc12 587869107 BKESQGFFGOVKKR-UHFFFAOYSA-N 429.358 2.908 0 1 IFAF CN(C)[C@@H](Cn1c(O)cc([C@H](CC(=O)O)C(=O)O)c1O)c1cccc(Br)c1 587941300 UAOUFHGMCZYVMJ-KBPBESRZSA-N 441.278 2.608 0 1 IFAF COc1cccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)[C@@H](c3ccccc3)C2)c1 1772641245 GNXLEIFABNNBPW-JOCHJYFZSA-N 428.554 2.910 0 1 IFAF COc1ccc(OC)c(S(=O)(=O)NC(=O)COc2ccc3ccc(OC)cc3c2)c1 1857567224 AOCSKQFUSQVXHD-UHFFFAOYSA-N 431.466 2.750 0 1 IFAF Cn1nnc(-c2ccc3[nH]c4nc(Cc5ccccc5)nc(N5CCOCC5)c4c3c2)n1 1857602065 NXKAFECMOWZTCF-UHFFFAOYSA-N 426.484 2.729 0 1 IFAF O=S(=O)(Cc1noc([C@@H]2C[C@H](O)CN2CCCc2ccccc2)n1)c1ccc(F)cc1 2356863757 USSBIUWOEFEOSW-ICSRJNTNSA-N 445.516 2.923 0 1 IFAF COc1cc(OC)c(OC)cc1CN1CCC(n2cc(C(=O)N3CCCCC3)nn2)CC1 12079331 KHTMTQQLNSCMJP-UHFFFAOYSA-N 443.548 2.767 0 1 IFAF COc1ccc(NCCNC(=O)[C@H](Cc2ccncc2)NC(=O)c2cccc(C)c2)cc1 14971358 YMHQOVSQGBGOQZ-QHCPKHFHSA-N 432.524 2.968 0 1 IFAF O=C1C[C@H](CN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)C(c2ccccc2)=NN1 28701599 CCMZORNFIBAFSX-OAQYLSRUSA-N 436.531 2.947 0 1 IFAF CN1C[C@H]2CN(c3ccc4c(c3)C(=O)c3cc(N5C[C@@H]6CN(C)C[C@@H]6C5)ccc3-4)C[C@H]2C1 38334776 PRVQUHCHLVLICX-FGYAAKKASA-N 428.580 2.894 0 1 IFAF CC1=CC(=O)O[C@@H]1C/C=C(\C)CC[C@@H]1[C@@]2(C)CC[C@@H](O)[C@](C)(CO)[C@H]2[C@@H](O)C[C@@]1(C)O 59779445 WCXUHQRLXBOHIU-QDFGHYLXSA-N 436.589 2.882 0 1 IFAF O=C(O)CN1CN(Cc2ccc(Br)cc2F)S(=O)(=O)c2cc(F)ccc21 66252827 KAUOMZGEVKTLBI-UHFFFAOYSA-N 447.257 2.780 0 1 IFAF COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95794629 ANBHAEVZQGXPDF-UWWQBHOKSA-N 444.509 2.944 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21 95891689 WRKYVIHZIFPYOT-POAQFYNOSA-N 442.443 2.933 0 1 IFAF O=C(NC[C@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1)[C@@H]1CCCc2ncsc21 223934870 HRFKBGNRLIATAU-UKRRQHHQSA-N 441.479 2.562 0 1 IFAF C[C@H](F)[C@H](N)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587125622 SVPSBAAVGDGTRA-HZMBPMFUSA-N 435.442 2.844 0 1 IFAF O=C1N[C@H](C2CCC2)n2c1c1c(c(O)c2=O)C(=O)N(Cc2ccc(F)c(Cl)c2)CC1 1772624160 UTDNBBSLMYHPAO-SFHVURJKSA-N 431.851 2.587 0 1 IFAF CCN(C(=O)OC)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)[nH]c1=N 1857601534 KHDVQTVODOJVBV-UHFFFAOYSA-N 442.480 2.725 0 1 IFAF CN(CCc1ccccn1)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCc1ccco1 2356544486 QQAVCNWZLTYTEG-ZVDOUQERSA-N 427.618 2.524 0 1 IFAF CCOC(=O)N1CCC(n2c(SCC(=O)N3CCCC3)nc3ccccc3c2=O)CC1 8672609 CBPXHGBWCHLQMG-UHFFFAOYSA-N 444.557 2.904 0 3 IFAF COc1ccccc1[C@@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCN1CCOCC1 772065 NTXWJOYTERROON-UNMCSNQZSA-N 443.931 2.889 0 1 IFAF CC(C)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1cccc(F)c1 16042457 LHHOIOMJLCOCJN-VWKPWSFCSA-N 426.492 2.779 0 1 IFAF biogenic O=C(Cc1cccnc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3ccc[n+]([O-])c32)CC1 28001625 LGDREVMMLDTGQX-RUZDIDTESA-N 448.954 2.943 0 1 IFAF NC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1 71329344 CLBWVYOGTAGFNH-UHFFFAOYSA-N 434.287 2.702 0 1 IFAF C[C@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1C)c1ccccc1 95878907 ZUJVOTRVGPALNU-ZOAOAULPSA-N 433.552 2.886 0 1 IFAF CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@@H](CO)O1 95900715 IVKRNFCOUULTQI-MFYXDEDASA-N 443.475 2.942 0 1 IFAF CN(C)C/C=C/C(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccccc4)nc32)cc1 96933690 KGPLGVFZWCSDMU-RMKNXTFCSA-N 441.495 2.976 0 1 IFAF C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4)ccc2N(C)[C@H]3CO)=N1 100135213 OLMQAPDSBWDGEP-UYIIBVGGSA-N 438.553 2.686 0 1 IFAF COCCc1cn(C2=NCC(=O)N3CCc4c(cccc4-c4ccc(F)nc4)C3=C2)cn1 149174961 PFKGLLNLLQFKKB-UHFFFAOYSA-N 431.471 2.959 0 1 IFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cccc(F)c1c2[Si](C)(C)C 195257731 KEQQOYYTNHAFFN-QHCPKHFHSA-N 438.531 2.764 0 1 IFAF Cn1c2c(c3ccccc31)CCN1C(=O)[C@H]3S[C@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31 195358015 ROBPMFOYMOZBLS-UAKAABGRSA-N 429.501 2.651 0 1 IFAF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)OC[C@]23C[C@@H]4C[C@@H](O[C@]4(C)C2)[C@@H]13 299807436 GUDBDPPLQKZBPQ-FBXDZFJBSA-N 445.468 2.652 0 1 IFAF Cc1cccc([C@]2(C)N[C@H](C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)Cc3ccccc32)n1 963668712 RHLJBEAUOZVEON-AOJNWGRGSA-N 445.519 2.686 0 1 IFAF COCCN1CCN2[C](C1)Nc1cc(N[C@H]3OC(=O)c4c3ccc(OC)c4OC)ccc12 2356851580 GHLSKYNHPFTHFD-QFIPXVFZSA-N 439.492 2.668 0 1 IFAF CN1C(=O)C(C)(C)c2cc(S(=O)(=O)N3CCC[C@@H]3C(=O)Nc3ccc(F)cc3)ccc21 8589327 KNGSKLJGLIVAFM-LJQANCHMSA-N 445.516 2.872 0 1 IFAF O=C(O)C(=C1OCOC1=C(C(=O)N1CCC[C@@H]1C(=O)O)c1ccccc1)c1ccccc1 14826836 KESWVSRYMSRQLW-QGZVFWFLSA-N 435.432 2.974 0 1 IFAF biogenic C[C@@H]1CN(C(=O)c2ccc3scnc3c2)CCN1S(=O)(=O)c1c[nH]c2ncccc12 28826922 LJOKUTFVULXIIN-CYBMUJFWSA-N 441.538 2.708 0 1 IFAF CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3ccn(CCN(C)C)c3n2)cc1 49070287 JLYIHNZUVHORKD-UHFFFAOYSA-N 437.548 2.638 0 1 IFAF Cn1cc(NC(=O)c2ccc3cc4n(c3c2)C(C)(C)CNC4=O)nc1C(=O)NC1CCCC1 73220974 VMJFJZPFKKPMJU-UHFFFAOYSA-N 448.527 2.778 0 1 IFAF CSCCCNC(=O)[C@@H]1C[C@@H](OCCCc2ccccc2)CN1C(=O)c1cnccn1 82218726 NKMMTMSVNXXYNP-CTNGQTDRSA-N 442.585 2.578 0 1 IFAF COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1Cc1cccc(F)c1 95568501 DKHNPUUYEPMQAF-ZQRMPTRQSA-N 448.494 2.991 0 1 IFAF CSc1nccc(-c2ccc(S(=O)(=O)Nc3cccc(-c4nnn[nH]4)c3)s2)n1 114604015 MBPGGGXCUKXRLU-UHFFFAOYSA-N 431.528 2.908 0 1 IFAF O=C(O)CCNC(=O)c1ncc2c(cc(Cc3ccccc3)c(=O)n2-c2ccccc2)c1O 169711021 QUILEFTWNCNDPS-UHFFFAOYSA-N 443.459 2.887 0 1 IFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3C[C@H]4C[C@H]3C[C@@H]4F)n2)cc1OC(F)F 653665387 ODFPHZVSPFASLT-QTVXIADOSA-N 448.449 2.636 0 1 IFAF N=c1[nH]c(=N)c2cc(NCc3ccc(CCNC(=O)Cc4ccccc4)cc3)ccc2[nH]1 1857645682 MSTXQGIZXLHRTL-UHFFFAOYSA-N 426.524 2.968 0 1 IFAF Cc1ccc(F)c(S(=O)(=O)NC(=O)[C@]2(C)CCN2C(=O)Cc2ccccc2Cl)c1 61895519 HVCUEULZVMGUKJ-FQEVSTJZSA-N 438.908 2.826 0 3 IFAF Cn1c2c(c3ccccc31)CCN1C(=O)[C@@H]3S[C@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]31 1863621 ROBPMFOYMOZBLS-ZVVFGRKBSA-N 429.501 2.651 0 1 IFAF CC1(C)C[C@H](NC[C@H]2CCCO2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 2488002 BUZQNLDBFSPRRZ-QUCCMNQESA-N 429.561 2.800 0 1 IFAF CCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccc(OC(C)=O)c(OC(C)=O)c1 27631494 GVQFYJHBWAYWBW-UHFFFAOYSA-N 445.424 2.983 0 1 IFAF COc1cccc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)ncc2C(N)=O)c1 40401280 OUMQWYRHLOZRNL-UHFFFAOYSA-N 434.500 2.776 0 1 IFAF CCOc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1 66098468 BGGOPMHBZXFXDE-UHFFFAOYSA-N 442.470 2.901 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(-c3ccccc3F)ccc2S1(=O)=O 95709243 YORPSFHRWLJIJM-XFQAVAEZSA-N 436.549 2.823 0 1 IFAF CN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCC1CCCCC1 95881495 IUNMLESRWJTJRT-IQFVJIFQSA-N 435.568 2.805 0 1 IFAF CC(C)N1CCC(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)CC1 96283087 LUJHXTNYNKGEOZ-UHFFFAOYSA-N 442.585 2.954 0 1 IFAF O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cnc2[nH]ncc2c1 169342471 APGBEUDEHRVPNT-UHFFFAOYSA-N 428.420 2.999 0 1 IFAF O=C(NC[C@@H]1CC(Br)=NO1)[C@@H]1CCCN1C(=O)OCc1cccc(F)c1 299837495 OSQKXLKDEUJJPD-KBPBESRZSA-N 428.258 2.540 0 1 IFAF CCOC(=O)N1CCC(CN2CCC3(CC2)CN(C(=O)N2CCC2)c2ncccc23)CC1 299837819 LDEWEPZWOUBQKD-UHFFFAOYSA-N 441.576 2.929 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H](CO)[C@H](C)CC 299875884 DQZAYHBLUVBFKW-GRCQJDRHSA-N 432.561 2.671 0 1 IFAF Cc1nn(C)cc1[C@@]1(CN2CCOCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587759086 RZANTLJJFISZGQ-XCLFUZPHSA-N 437.357 2.740 0 1 IFAF COC(=O)[C@@]1(CC(=O)c2cnn(C)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587762770 FXOCNBGUAOJRQX-OVWNDWIMSA-N 438.297 2.806 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn([C@@H]3CCS(=O)(=O)C3)c2)N1 587847339 WKQTWSXIFWQWQE-OMXAPOSASA-N 428.327 2.768 0 1 IFAF CC(C)(C)OC(=O)N1CC2(C1)C[C@@]1(CO2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962772271 VQXGQXIYDXPEBJ-YWZLYKJASA-N 426.435 2.937 0 1 IFAF CCOC[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1 1857545963 RQMXPKMWBYGAFT-KRWDZBQOSA-N 427.574 2.754 0 1 IFAF C/C=C(\C)C(=O)NCCN1C2=NC[C@H](Cc3ccccc3)N2C[C@H]1Cc1ccc(O)cc1 13545679 CFESMTKAFGQIKE-MZEMYVJWSA-N 432.568 2.984 0 3 IFAF O=C(/C=C\c1ccc(O)cc1)NCCCNCCCCNC(=O)/C=C/c1ccc(O)cc1 14712763 QYBCBMVQSCJMSA-YVKOIJOCSA-N 437.540 2.817 0 1 IFAF CCOC(=O)[C@H](CCc1ccccc1)O[C@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)O 28755625 JNGVBETXENHKFM-YHYVQYDKSA-N 439.508 2.994 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]3C2=O)[C@@H]2C=C[C@H]42)CC1 28770808 SPQLZFKUEFXYHP-HGBFTFLOSA-N 447.579 2.817 0 1 IFAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3ncco3)ncc(F)c12 34820830 IZRBUYMJJJICFD-UHFFFAOYSA-N 447.426 2.524 0 1 IFAF O=C(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)[C@@H](O)c1ccccc1 43021805 JRGYLOCJPAITNI-UPVQGACJSA-N 436.508 2.636 0 1 IFAF C[C@H]1Oc2ccc(NCc3ccc(Cl)c(Cl)c3)cc2N(CCNC(=O)CO)C1=O 45286201 KVQKFFCAVDEFET-GFCCVEGCSA-N 438.311 2.828 0 1 IFAF C[C@@H](NC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)OCCN 82070720 YNDUFUOJVIDVKB-MRVPVSSYSA-N 439.312 2.999 0 1 IFAF CCc1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OCCCCN(C)C)cs1 82074651 ZGQRXVOAJDTOHB-SFHVURJKSA-N 433.574 2.906 0 1 IFAF CCOC(=O)CCn1c2ccccc2c2cc(C(=O)N3CCS(=O)(=O)CC3)ccc21 96938388 RFBQHVNQMOSNLS-UHFFFAOYSA-N 428.510 2.618 0 1 IFAF Cc1cccnc1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)c(N)s1 221397404 XEHZVMNIAIFTQZ-BZPMIXESSA-N 445.524 2.598 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)[C@H](C)O)cc1 586935644 FQGCXVKOOKGAQM-MGPLVRAMSA-N 445.419 2.871 0 1 IFAF O=C1Oc2ccccc2C(=O)[C@@H]1[C@@H](c1ccccc1)[C@H](O)c1ccc2c(O)nc(O)nc2n1 587562916 MSSWWBMQRSUXSD-WSTZPKSXSA-N 443.415 2.671 0 1 IFAF CC(=O)N1CCC(C(=O)N2CCCCN(C)C(=O)c3cc(Cl)ccc3OCC2)CC1 618017006 DJSUYWRXROMWLG-UHFFFAOYSA-N 435.952 2.672 0 1 IFAF Cn1c(N2CCC3(CC2)COC[C@H]3N)nc2n[nH]c(-c3cccc(Cl)c3Cl)c2c1=O 1857559101 KOFLHKSEIMZJFM-CYBMUJFWSA-N 449.342 2.575 0 1 IFAF COCc1nnc(N2C[C@@H]3CN(c4ccc(F)cc4Cl)C[C@@H]32)n1-c1ccc(OC)nc1 1857619864 UXHGNTYDRGSPRL-UGSOOPFHSA-N 444.898 2.935 0 1 IFAF COc1ccccc1[C@@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCN1CCOCC1 4055119 RGBHWFFYXXYKEE-IRLDBZIGSA-N 443.931 2.889 0 1 IFAF CCN(C[C@H]1CCCO1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O 12247008 PZFRPNZXSZVABS-PXDATVDWSA-N 435.524 2.696 0 1 IFAF CCCOC(=O)c1ccccc1N1CCN(CCCCN2C(=O)[C@H]3CCCN3C2=O)CC1 13861486 MMIYSPOBJUOORI-OAQYLSRUSA-N 442.560 2.582 0 1 IFAF O=C(N[C@@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5)c1ccccc1 40608948 JTROBHIBXSVMKT-RAJHJUBISA-N 446.547 2.755 0 1 IFAF CCCCOCCCNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1 82192053 VUBBKBZGGXRDDL-IRLDBZIGSA-N 440.544 2.600 0 1 IFAF COCCn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)C[C@H](Cc1ccccc1)N2 82205519 RDCGBQQKXDLDLH-IBGZPJMESA-N 440.544 2.602 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(F)c3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95716453 RRAAPCWBFROPFN-VTJXTGGHSA-N 429.492 2.586 0 1 IFAF C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1C)c1ccccc1 95879448 UCIFKPGMFRAFQW-LOPJVJKJSA-N 443.547 2.986 0 1 IFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@@H](CO)O1)NCC1CC1 95900893 ZRCRXWGBTMXJDJ-GBPFJNKXSA-N 443.544 2.661 0 1 IFAF CCOC[C@H]1C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@H]2C)[C@@]31CN(C(=N)NC)C=C[C@@H]1CNC 103524886 RZWVJQAHWXQJCR-VRKAHTAXSA-N 430.593 2.666 0 1 IFAF biogenic,in-vitro O=C(NS(=O)(=O)CCO)c1cnc(OCC23CC4CC(CC(C4)C2)C3)c(C2CC2)c1 216248025 DPTPFAUSADXTJZ-UHFFFAOYSA-N 434.558 2.606 0 1 IFAF CCOC(=O)c1ccc(CN2CCC(CNC(=O)c3n[nH]c4ccc(OC)cc34)CC2)o1 220791714 XEMAVFCCICEWKH-UHFFFAOYSA-N 440.500 2.983 0 1 IFAF CC/C=C/C/C=C/C/C=C\CCCCCCCC(=O)OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O 238761754 OASOZYQSSVWTER-QNUUDOGWSA-N 440.577 2.921 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)NC[C@H](C)O)N(C(=O)c2cccnc2Oc2ccccc2)C1 299875985 DWGACJDIEUENFG-FBBABVLZSA-N 441.528 2.771 0 1 IFAF COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587417643 DOTNLHICJRRQIX-QRQCRPRQSA-N 440.839 2.801 0 1 IFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(OC)c(C[S@](=O)CC(=O)O)c1)[C@@H](C2)C3=O 587448888 MNPOKAWAQZLIFT-ZUXDKIJSSA-N 430.478 2.700 0 1 IFAF CCCCN1C(=O)NC(=O)[C@@H](N(CCC(C)C)C(=O)c2cc(Cl)cc(Cl)n2)[C@H]1N 618014016 IRMHYLWVULZFAH-HOTGVXAUSA-N 444.363 2.882 0 1 IFAF O=C(Nc1cccc(CN2CCC(C(=O)NC3CCCC3)CC2)c1)c1ccc(F)c[n+]1[O-] 1772639129 JHTPLNCKOHHXSQ-UHFFFAOYSA-N 440.519 2.982 0 1 IFAF CNC(=O)[C@@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1 1772649024 LDLNGFSXRVFZKB-KRWDZBQOSA-N 434.903 2.644 0 1 IFAF NC(=O)c1c(F)ccc(OCc2nn(Cc3ccc(Br)cc3)c(=O)o2)c1F 1857547330 HIPBVGSECUZDOR-UHFFFAOYSA-N 440.200 2.603 0 1 IFAF COc1ccc(OCCCN(C)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 1857553603 SJZVGBXZOVOXJV-JOCHJYFZSA-N 432.471 2.854 0 1 IFAF CS(=O)(=O)Nc1c(Cc2cccc3ccccc23)cc(=O)n2c1SC[C@H]2C(=O)O 1857647901 PAWRUTFGDHMKAN-INIZCTEOSA-N 430.507 2.695 0 1 IFAF CC(=O)O[C@@H]1C(C)=CC[C@@H]2[C@](C)(CCC(C)=C3OC(=O)C[C@@H]31)OC(=O)C(=O)[C@@]2(O)C(C)C 2356725278 CESQHLZQMYFGMZ-CPCJRNKLSA-N 448.512 2.773 0 1 IFAF CC[C@H](C)[C@H](O)[C@](C)(O)C=Cc1cc2c(o1)[C@H](CO)[C@H](OC(C)=O)[C@@](C)(Cl)C2=O 2356801348 RNAWWYSOSNMVQZ-PZBHHUHJSA-N 428.909 2.652 0 1 IFAF Cc1c(C(=O)NCc2ccc3c(c2)OCCO3)sc(=O)n1Cc1ccc2c(c1)OCO2 61897462 ASGREAXNLFTIFU-UHFFFAOYSA-N 440.477 2.696 0 3 IFAF CCOP(=O)(OCC)[C@@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)C(=O)O 6002007 PGDDNJRQZUMHIS-INIZCTEOSA-N 430.419 2.690 0 1 IFAF COc1ccccc1N1CCN(CCn2nc(-c3ccccc3)c(C(C)=O)c(N)c2=O)CC1 13558467 HPKLBVVRBBCHTN-UHFFFAOYSA-N 447.539 2.526 0 1 IFAF CC(=O)Nc1cccc(-c2nnc(O)n3c(Br)c(Br)nc23)c1 28022461 MSWKBUUTMHCNPE-UHFFFAOYSA-N 427.056 2.980 0 1 IFAF C[C@H](CN1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(C)c2o1 45368096 NHHOPGGRIJFZHR-QGZVFWFLSA-N 445.527 2.564 0 1 IFAF CCOc1ccccc1-c1nc(C(=O)N[C@@H](C(=O)N2CCCNCC2)C(C)C)cs1 82070233 SVVPUGOPRVRSMX-LJQANCHMSA-N 430.574 2.785 0 1 IFAF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1 95795257 YYSUXJFSBKSHET-PPJWLVRDSA-N 431.536 2.779 0 1 IFAF C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCCCC3)c2O[C@@H]1CN(C)C 95832959 ROULRCQEBOLPNZ-CBGDNZLLSA-N 431.577 2.987 0 1 IFAF Nc1ncc(-c2cccc(-c3cn[nH]c3)c2)nc1C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2 101503479 QFSCDERTPOBRFJ-BKBFQYOXSA-N 430.512 2.785 0 1 IFAF COc1ccc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C23CC3)cc1O 115732388 IRCZSPSICVPEKJ-UHFFFAOYSA-N 437.456 2.752 0 1 IFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cc(C3COC3)cc(N3CCC[C@H](N)C3)n2)n1 211017462 FALXVTLWNUJCKA-IBGZPJMESA-N 442.527 2.622 0 1 IFAF Cc1cnn(-c2ccc([C@@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cc2F)c1 221665151 XDTMKVBEWIAKJH-HBUWYVDXSA-N 426.452 2.989 0 1 IFAF CCC(=O)N1c2c(cc(OC)c(OC)c2O)[C@]23CCN4CCC[C@@]5(CC[C@@H]12)CC(=O)O[C@@]453 238739550 BLFMOGYIDFAYQY-VWTZHMDJSA-N 442.512 2.695 0 1 IFAF COc1ccc(S(=O)(=O)Cc2nc3cc(I)cnc3[nH]2)cc1 586920762 QOEYZHGCNVYPFU-UHFFFAOYSA-N 429.239 2.545 0 1 IFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc5c(cc4[nH]3)OCCO5)c2)o1 586923265 HVXLAYTVCCHCEZ-UHFFFAOYSA-N 426.454 2.920 0 1 IFAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4ccnc(N)c4[nH]3)ccc2s1 587033447 IOSFLQKKIPHADK-UHFFFAOYSA-N 425.470 3.087 0 1 IFAF CCCCNS(=O)(=O)c1ccc2nc([C@@]3(N)CCc4cc(OC)ccc4C3)[nH]c2c1 587247435 RUFCLGDGYFCAQA-JOCHJYFZSA-N 428.558 2.993 0 1 IFAF COC(=O)C[C@]1(c2ccc(OC)c(OC)c2OC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444120 RUVKLGZMQAAEPW-IQMFZBJNSA-N 428.437 2.927 0 1 IFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H](C3)O4)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653757383 NVGIPQBWWJHILL-TXEJJXNPSA-N 440.401 2.545 0 1 IFAF COC(=O)c1ccc(CN2CCN(c3cc(=O)c4c(OC)cc(OC)cc4o3)CC2)cc1 653806049 HANSEPRZPQCWFR-UHFFFAOYSA-N 438.480 2.919 0 1 IFAF CC(C)(C)[C@@]1(Cn2cc(C(=O)O)nn2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962675664 XYOQWIJJDHXQNB-DHIUTWEWSA-N 437.500 2.565 0 1 IFAF COc1cc(/C=C/c2nc3cc(Br)cnc3n(CC(=O)O)c2=O)ccc1O 1772635261 BFLTUDYFBASNAV-DUXPYHPUSA-N 432.230 2.523 0 1 IFAF CC(=O)O[C@@H]1[C@H](OC(C)=O)CC(C)(C)[C@]2(O)CCc3c(cc4c(c3C)CC(=O)O4)[C@]12C 2356380938 WCCSJIZIWQOIQU-WDWDUUAGSA-N 430.497 2.685 0 1 IFAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@H]2[C@@H]1O 2356577988 ZKOUFEFTQCQHOR-NISUUGPKSA-N 430.593 2.903 0 1 IFAF O=C(Cn1[nH]cc2c3ccccc3nc-2c1=O)NCC1CCN(Cc2ccccc2F)CC1 15943204 SPSNMPHUPZQYAW-UHFFFAOYSA-N 447.514 2.997 0 3 IFAF Cc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@H]2C(c3c(F)cccc3Cl)=NO[C@H]2C1 263590251 DENBCZWNKCUHSC-SKDRFNHKSA-N 433.292 2.598 0 3 IFAF CO[C@H]1OC[C@@]2(C)[C@@H]3C4=C(CN2C(=O)OC(C)(C)C)[C@H](C)[C@H](CO)[C@H](CO)[C@H]4CC[C@H]13 8021671 WEMWXXJMGGSPCU-YMTAWLFQSA-N 437.577 2.804 0 1 IFAF O=C(O)[C@@H]1CCC[C@@H]2c3ccccc3C[C@@H](N[C@H](CCc3ccccc3)C(=O)O)C(=O)N12 27558903 MFPBDCIKVMSRDU-YSFYHYPLSA-N 436.508 2.794 0 1 IFAF CCCC[C@H](O)CCC(=O)O[C@H]1[C@H](C)O[C@]2(C)[C@@H](OC(C)=O)[C@@H](C)C(=O)O[C@H]2[C@@H]1C 34636491 IYTJBDCGCIESLE-SPVCLDLCSA-N 428.522 2.536 0 1 IFAF CCN(CCNc1ccnc2cc(Cl)ccc12)CCNS(=O)(=O)c1cccnc1 40392975 MUHPGBUAPKBBKF-UHFFFAOYSA-N 433.965 2.996 0 1 IFAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC)C[C@H](C)[C@@H](OC)CN(C)C2=O 95667644 ZKXZAESSWRMLPB-FTRWYGJKSA-N 433.549 2.778 0 1 IFAF Cc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O 95715632 ZNVMAPBNCMTEDW-SPEDKVCISA-N 432.586 2.992 0 1 IFAF O=C1[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)CC12Cc1ccccc1C2 100740532 WLGQGKOZUDOESI-NWCUEOPASA-N 443.543 2.921 0 1 IFAF NC(=O)[C@H]1CC(F)(F)CN1C(=O)c1ccc(C2CC2)c(OCC(F)(F)C(F)(F)F)n1 146546300 KDYLQDJVVLEYND-LLVKDONJSA-N 443.319 2.871 0 1 IFAF Ic1cccc(CN[C@H]2[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3C3(OCCO3)[C@H]6[C@@H]52)c1 169295162 MUPHFIXXGVFOQG-GGAOEHQESA-N 435.305 2.880 0 1 IFAF CC(C)(O)Cn1cc2c(n1)CN([C@H]1CS[C@H](c3cc(F)cc(F)c3F)[C@@H](N)C1)C2 169708405 DDPWHIKHAPGKNY-ACWOFJMJSA-N 426.508 2.961 0 1 IFAF COCCN1C[C@H](C(c2ccccc2)c2ccccc2)n2cc(C(=O)O)c(=O)c(O)c2C1=O 200286891 UUYKVUDGRPBNTO-LJQANCHMSA-N 448.475 2.728 0 1 IFAF CC(C)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1 586936210 HVWRNEITRIHERK-OAHLLOKOSA-N 442.950 2.539 0 1 IFAF O=S(=O)(c1cc(Br)cc(-c2nc3cnccc3[nH]2)c1F)N1CCOCC1 587140239 VGHIGHGEMTZTOH-UHFFFAOYSA-N 441.282 2.547 0 1 IFAF COc1ccc(NC(C)(C)c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1 587201364 LGBXQJOQUBMTEZ-UHFFFAOYSA-N 430.530 2.940 0 1 IFAF COc1cc2c3c(c1)O[C@@H](c1cn(C)nc1CN1C(=O)c4ccccc4C1=O)[C@@H](C2)C3=O 587433626 ZUGZJBXXJCJSGF-KSFYIVLOSA-N 429.432 2.714 0 1 IFAF Clc1nc(N2CCC(N3CCCCC3)CC2)c2ccn(CCN3CCOCC3)c2n1 1857547389 DCWDGWVJPVVZDG-UHFFFAOYSA-N 433.000 2.872 0 1 IFAF Cc1noc(C)c1CN[C@H]1CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC(=O)N(C)C1 2356305473 YVSZTURNBYLWMO-PXNSSMCTSA-N 448.514 2.993 0 1 IFAF C[C@]1(O)CCC[C@H]2c3c(cc4oc(CO)c(CCO)c(=O)c4c3OC3CCCC3)O[C@H]21 2356612014 RIRYOHBUQCGXCU-XXEARWCOSA-N 430.497 2.921 0 1 IFAF O=c1nc2n(-c3ccccc3)[nH]c(-c3cccc(F)c3)c-2cc1CNCCN1CCOCC1 103968261 HBDWOHLMYJVFNJ-UHFFFAOYSA-N 447.514 2.893 0 3 IFAF C[C@H](O)CNC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 786222 JPNNXLAJHOBLGB-PWIZWCRZSA-N 428.529 2.874 0 1 IFAF COc1c(C)cnc(C[S@](=O)c2nc3ccccc3n2CCN2CCOCC2)c1C 13820804 ZBOAVKJLHNIWDW-SSEXGKCCSA-N 428.558 2.697 0 1 IFAF CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCOCC2)[C@H]1c1c[nH]c2ccccc12 20154533 IYXXLFSMDYDADM-BJKOFHAPSA-N 446.551 2.917 0 1 IFAF COc1cc([C@H]2OC(c3ccc(N(C)C)cc3)=NN2C(C)=O)cc(OC)c1OC(C)=O 27517373 ZLJMQKUGGCJUMT-JOCHJYFZSA-N 427.457 2.934 0 1 IFAF O=C(O)c1ccccc1C(=O)NN1CN(Cc2ccccc2)[C@H](Cc2ccccc2)C1=O 64574011 ILTZQESSZKIDNT-JOCHJYFZSA-N 429.476 2.943 0 1 IFAF O[C@@](Cc1cn(Cc2ccc(F)c(F)c2)nn1)(Cn1cncn1)c1ccc(F)cc1F 84596613 LDHKAWLJXUFXRA-FQEVSTJZSA-N 432.381 2.605 0 1 IFAF COc1cccc(CN2CCC3(CCN(C(=O)CNC(C)=O)CC3)Oc3ccccc32)c1 95596557 CCUHMZFDDXPVDM-UHFFFAOYSA-N 437.540 2.982 0 1 IFAF COc1ccccc1-c1ccc([C@@H]2[C@H](CO)N(CC3CC3)C23CN(S(C)(=O)=O)C3)cc1 95796803 SZNRLOSZMNIQEX-JTHBVZDNSA-N 442.581 2.546 0 1 IFAF O=C(NC1CCCCC1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95864502 JHLLNRPLECHPJE-AKFKNWHVSA-N 434.540 2.762 0 1 IFAF COC(=O)[C@H]1[C@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2Cc1cccnc1 95880955 DBRGVTZWZKKOFF-KZKAQZJJSA-N 435.524 2.538 0 1 IFAF CN1C(=O)C(C2=NN(c3ccccc3)[C@H](c3coc4ccccc4c3=O)C2)C(=O)N(C)C1=O 103202758 WNLDODOOSPKBJI-SFHVURJKSA-N 444.447 2.767 0 1 IFAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(Cn3ccccc3=O)cc2)c1 114079542 LAHWWHTYCCSIGH-UHFFFAOYSA-N 442.523 2.665 0 1 IFAF CCOc1ncccc1-c1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142999124 IOEBVXSFJUYZAS-SFHVURJKSA-N 435.480 2.721 0 1 IFAF O=C(Nc1ccc(C2CCN(C(=O)[C@@H]3COCCO3)CC2)cc1)N1Cc2ccncc2C1 167485507 ZYFDLNRJTVFXCT-QFIPXVFZSA-N 436.512 2.751 0 1 IFAF NS(=O)(=O)Cc1ccc(-c2nc3c(Cl)ncc(I)c3[nH]2)cc1 586930637 UOBWOKARCDEYFY-UHFFFAOYSA-N 448.673 2.671 0 1 IFAF Cc1cccc(N2C(=O)[C@H]3ON4[C@H](C(=O)N(C)[C@@]45C[C@H](C)CC[C@H]5C(C)C)[C@H]3C2=O)c1 1772651261 ZDXBNICHCMIOBC-QKCORGIZSA-N 425.529 2.729 0 1 IFAF COc1ccc(C2=NO[C@H]3C[C@](C(=O)NC(C)C)(S(=O)(=O)c4ccccc4)C[C@@H]23)cc1 15934737 RITGNVJYEBYTPI-ZRCGQRJVSA-N 442.537 2.945 0 3 IFAF COc1cc([C@@H]2Oc3c(c(OC)cc4ccc(=O)oc34)O[C@H]2COC(C)=O)ccc1O 13400421 OPHOIUCADFRJAM-HKUYNNGSSA-N 428.393 2.960 0 1 IFAF biogenic N=C(N)N1CCc2ccc(OCC3CCN(c4ccncc4CCC(=O)O)CC3)cc2C1 13644383 FDZAXSSJRTXJLF-UHFFFAOYSA-N 437.544 2.646 0 1 IFAF O=C(N[C@@H](Cc1cccnc1)C(=O)N1CCC(O)CC1)c1cc2cc(Cl)ccc2[nH]1 29057226 PSJYMXWDMNWMBL-FQEVSTJZSA-N 426.904 2.541 0 1 IFAF Cc1nc(NCC(C)C)nc(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c1-c1nc2ccccc2s1 84616215 NMAOITPXCOBGTP-LRHNDGHRSA-N 443.573 2.644 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2cc(C3=CCCC3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95715232 MESVOQYCHQLEES-WHSLLNHNSA-N 436.574 2.501 0 1 IFAF O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95871630 CUEGKABNDJEYDB-PPJWLVRDSA-N 445.494 2.628 0 1 IFAF O=C(c1cc(F)ccc1-n1nccn1)N1CC[C@H]2CN(c3cnc4ccccc4n3)[C@H]2C1 96282656 UOFXNRKZCLVAQG-BTYIYWSLSA-N 429.459 2.701 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccccc3F)N(CCC)[C@@H]21 100142171 GUKHEWMIZMQPMK-FEAGMQSRSA-N 439.531 2.711 0 1 IFAF C[C@@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cc[n+]([O-])cc2)c1 114349948 QVNMOHZFRQPAJG-CQSZACIVSA-N 428.452 2.788 0 1 IFAF CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cn1cc(-c2ccc(F)cn2)nn1 210456430 YLBYPMTXVWAXOX-INIZCTEOSA-N 434.479 2.919 0 1 IFAF Cc1cc(Nc2cc(S(=O)(=O)c3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)n[nH]1 299840335 VAONLSDXUQSFAU-SHTZXODSSA-N 428.518 2.800 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2ccc([C@@H](N)N=O)cc2[nH]1 586945674 KGHOEGFCQXJPSP-KUHUBIRLSA-N 429.502 2.719 0 1 IFAF N[C@H](Cc1ccc(I)cc1)c1nc2c(S)nc(S)nc2[nH]1 587185571 LWYPPICLDRXTLQ-MRVPVSSYSA-N 429.312 2.777 0 1 IFAF COC(=O)c1nnn(-c2c(-c3ccc4c(c3)OCO4)[nH]c3cc(F)ccc23)c1C(=O)OC 587635859 OPUBNJGSNNMAOW-UHFFFAOYSA-N 438.371 2.857 0 1 IFAF CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@]12N[C@H](C)Cc1cc(Br)c(F)cc12 587824919 DNASEWNVUZORQY-DUCRKJDRSA-N 426.282 2.977 0 1 IFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@](C)(C2C(=O)CC(C)(C(=O)O)CC2=O)N1 587827029 MSSBDERHNVFKPU-VKMFDSQTSA-N 426.282 2.977 0 1 IFAF CN1C(=O)S/C(=C\c2cc(OCc3cncnc3O)c(O)cc2Br)C1=O 1857542640 BPADAFHDXLLOEP-DXNYSGJVSA-N 438.259 2.895 0 1 IFAF Cc1nnn2c1-c1ccc(C(=O)NS(C)(=O)=O)cc1N(c1ccc(Cl)cc1)CC2 1857747537 SNBMTDIABWCKJS-UHFFFAOYSA-N 431.905 2.748 0 1 IFAF CC(=O)N[C@@H](CSC(=S)NCCCP(=O)(OC(C)C)OC(C)C)C(=O)O 1857769091 OEBMVCOHCBYKCR-ZDUSSCGKSA-N 428.513 2.617 0 1 IFAF CCOC(=O)C1=C(CSC(=S)N2CCOCC2)N(C)C(=O)N[C@@H]1c1ccccc1 1857770041 LNFMHNFWDBCYIB-QGZVFWFLSA-N 435.571 2.550 0 1 IFAF CCN(CC)c1ncnc2c1ncn2[C@H]1CN(Cc2ccc(Cl)cc2)C[C@@H](CO)O1 61907739 NFWPNFCWEGBIBK-ZWKOTPCHSA-N 430.940 2.718 0 3 IFAF Cc1ccnc(CNC(=O)Cn2c(C)cnc(NCC(F)(F)c3ccccc3)c2=O)c1F 13493144 ISVTWMHMTZONOV-UHFFFAOYSA-N 445.445 2.915 0 1 IFAF Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(F)c2)C1 59545799 VVAJTIPBZKRLDC-GDXASINISA-N 436.509 2.694 0 1 IFAF Nc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CCC[C@H](C(=O)NC3CCCCC3)C2)n1 71318473 PKLONJIIVGGTJL-HNNXBMFYSA-N 434.548 2.850 0 1 IFAF CNc1nc(Nc2ccc(C(=O)N3CCOCC3)c(F)c2OC)ncc1C(F)(F)F 95575220 VAHWMDOBYWCXJU-UHFFFAOYSA-N 429.374 2.901 0 1 IFAF CCOC(=O)c1c2c(c(C)n1C)-c1[nH]c(=O)c(S(=O)(=O)c3ccccc3)cc1CC2 95578795 OKHLPWHCQJJBAE-UHFFFAOYSA-N 426.494 2.797 0 1 IFAF O=C(C[C@H]1CC[C@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(F)cc1 95798513 CVUNABHMWBLLPR-LSTHTHJFSA-N 433.455 2.701 0 1 IFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5C[C@@]5(N)C4)cn3)nc2n1C1CCCC1 118707780 IDEHOUYXOQLYHG-UPCLLVRISA-N 446.559 2.924 0 1 IFAF CN(C)CCCn1c(NC(=O)c2ccc3cc4n(c3n2)CCCNC4=O)nc2ccccc21 147091378 IIHMKUHCZGYMCV-UHFFFAOYSA-N 445.527 2.724 0 1 IFAF C[C@H](NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1)C(=O)NCCc1ccccc1 169301433 POTPSEYTYFJVAU-REIDKSKDSA-N 442.563 2.901 0 1 IFAF CCCCOc1cc(Br)cc2cc(C(=O)NN3CCOCC3)c(=O)oc12 211010162 JQTDZQNKKMHKLE-UHFFFAOYSA-N 425.279 2.711 0 1 IFAF CC(C)(O)[C@H]1CCN(c2nc(=O)c(-c3ccc4ccccc4n3)c(N[C@@H]3CCCNC3)[nH]2)C1 220624271 IAEGXAUJYDXIHH-ZWKOTPCHSA-N 448.571 2.746 0 1 IFAF Cc1cnn(-c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)cc2F)c1 221665209 XDTMKVBEWIAKJH-PMUMKWKESA-N 426.452 2.989 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(N4CC(F)(F)C4)c3F)C2)cc1 261154907 PSPPVPMBHGVUSD-SUMWQHHRSA-N 435.450 2.926 0 1 IFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(F)c(F)cc3[nH]2)cc1 586940545 XJNRVBMQFOMNGS-SFHVURJKSA-N 434.468 2.792 0 1 IFAF C[C@H]1CN(C2COC2)CCN1c1cc(-c2cnc(N)c(OC(F)F)c2)nc(C2CC2)n1 653670272 AWTFAOXNHFJJDM-LBPRGKRZSA-N 432.475 2.509 0 1 IFAF O=C(NC(CO)CO)c1ccccc1Nc1ccc2c(/C=C/c3ccccn3)[nH]nc2c1 1772628868 DYLOZJDAHCJNJY-PKNBQFBNSA-N 429.480 2.955 0 1 IFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)Cc2c[nH]c3ccccc23)[C@H]1NC(C)=O 1857765685 QENWJNGCQBRAKS-QZNHQXDQSA-N 441.528 2.688 0 1 IFAF C[C@H]1CCCCN1CCNC(=O)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 252116665 IQKDBWIOLOWPQY-OALUTQOASA-N 439.608 2.760 0 3 IFAF C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C[C@@H](C)N1C 13889841 HYNJHFYBNHVNKB-PHIMTYICSA-N 430.505 2.830 0 1 IFAF CC(C)OCCCNC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15954109 CPVZKIXNEICQJF-IQMFZBJNSA-N 426.517 2.523 0 1 IFAF biogenic Cc1ccc(CN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 40564145 RDGBMHVGYQWFOU-HSZRJFAPSA-N 427.499 2.570 0 1 IFAF COc1cc(OC)c([C@H]2COc3c(ccc4c3[C@H](O)[C@H](O)C(C)(C)O4)C2=O)cc1OC 40846502 UEXMDRWEQGYGLV-XOJPMGEXSA-N 430.453 2.637 0 1 IFAF CCNCc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F 58650638 MEANENDBNRVQSP-UHFFFAOYSA-N 429.468 2.689 0 1 IFAF in-vivo CN(C)C(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1 95798488 XPKHBHSMJCFLDQ-YFVAEKQCSA-N 443.544 2.674 0 1 IFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(N[C@@H]4CCCc5ccccc54)nc23)N1 205048791 OZZBFQLRJPTXLV-RMFUMNGISA-N 429.484 2.973 0 1 IFAF CC(C)(c1nc(-c2cccc3[nH]ccc23)nc2c1OCC[C@@H]1COCCN21)S(C)(=O)=O 221371957 STWCWUSUDDHMNJ-CQSZACIVSA-N 442.541 2.892 0 1 IFAF O=C(CC1(O)CCC1)N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1 261075330 AVJAAHWPEDARHN-MXVIHJGJSA-N 442.604 2.509 0 1 IFAF C[C@]12C(=O)N(CCN[C@H](c3ccccc3)[C@H](O)c3ccccc3)C(=O)[C@@]1(C)[C@H]1CC[C@H]2O1 299849256 BHFYNWQNOJOWCD-XQFNOURLSA-N 434.536 2.994 0 1 IFAF CS(=O)(=O)N1CCC[C@@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)C1 587660425 DXTNBQGPZPMSPR-OAHLLOKOSA-N 429.473 2.514 0 1 IFAF Cn1nnc(Br)c1[C@H]1N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963173108 FEJHUXDOONNXGC-UWVGGRQHSA-N 439.619 2.938 0 1 IFAF O=C1C[C@@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(OC(F)F)cn3)CC2)N1 1857609048 ZYDQNACFVJWKPT-KRWDZBQOSA-N 447.364 2.882 0 1 IFAF Cc1cnc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)sc2n1 1857635266 RKBMPPDXAAJYSF-UHFFFAOYSA-N 430.965 2.617 0 1 IFAF CCC(CC)O[C@@H]1C=C(C(=O)NCc2ccc(F)cc2Cl)C[C@H](N)[C@H]1NC(C)=O 1857750866 FKJDDYZTAZKUOU-XUVXKRRUSA-N 425.932 2.831 0 1 IFAF CO[C@H]1C(=O)c2ccc(OC(C)=O)cc2O[C@H]1c1ccc(OC(C)=O)c(OC(C)=O)c1 2356468854 SKUCLRCRLULCMK-VXKWHMMOSA-N 428.393 2.794 0 1 IFAF COc1ccc([C@H](O)[C@@H]2CO[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2CO)cc1OC 2356476588 HIVHBYHHZGTBDZ-KFVVBQDRSA-N 434.485 2.759 0 1 IFAF C[C@]12C(=O)C[C@H]3[C@](C)(C1=CC[C@H]2c1ccoc1)[C@H](O)[C@@H]1OC[C@]2(C)[C@@H](O)C[C@H](O)[C@@]3(C)[C@@H]12 2356638655 MWPUYUVXTZFYJY-UWPRSFEQSA-N 442.552 2.823 0 1 IFAF O=C1C[C@H](C(=O)N(C[C@H]2CCCO2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)CS1 8036070 LNKWBWHOWAEXJE-DSKINZAPSA-N 445.585 2.859 0 3 IFAF Cc1cc(N2CCN(CC(C)(C)O)C[C@H]2C)ccc1N1CCN(CC(C)(C)O)[C@@H](C)C1 199271511 ICVJTHOENUTLIG-LEWJYISDSA-N 432.653 2.558 0 3 IFAF Cc1cc(-c2nnn(C)n2)cc(C)c1OCCCCCc1cc(COCOCCO)no1 25965905 MSILANCOODDISV-UHFFFAOYSA-N 445.520 2.757 0 1 IFAF C[C@@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H]1N=C(c2ccccc2)c2ccccc2N(C)C1=O 28952533 MVIBIMJZJFNKHD-QRWLVFNGSA-N 436.512 2.856 0 1 IFAF Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)Cc4ccccc4)CC3)ncnc12 29126986 YRDZGZDBPOVNRI-KRWDZBQOSA-N 445.614 2.948 0 1 IFAF O=c1ccc(-n2ccc3ccccc32)nn1CCCCN1CCN(c2ncccn2)CC1 45506317 VTMUIAZGURXLKY-UHFFFAOYSA-N 429.528 2.580 0 1 IFAF in-vitro COc1cc(O)c([C@@H](CC(=O)N2CCC[C@@H](O)C2)c2ccc3c(c2)OCO3)c(OC)c1 95593027 NTULMWLCXCGGDU-WBVHZDCISA-N 429.469 2.643 0 1 IFAF C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@@H]1CN(C)C 95715284 VBUQNWSPMHSMRJ-GCKMJXCFSA-N 436.549 2.823 0 1 IFAF O=C(c1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95795697 NJAGQZRFVGVPNU-ZDXQCDESSA-N 431.467 2.699 0 1 IFAF CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NCCC)cc3C(=O)N2C)O1 95797210 FHNKDEASBVFABM-KPFFTGBYSA-N 446.548 2.515 0 1 IFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(NCCF)nc3n2)cc1CO 138807112 GZDHLJDZSOUJPA-AWEZNQCLSA-N 427.480 2.799 0 1 IFAF NC(=O)c1nn(-c2ccc(F)cc2)c2c1CCc1ccc(NC(=O)CNC3CCC3)cc1-2 147235976 UNPCLUIVEANAQY-UHFFFAOYSA-N 433.487 2.957 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cc21 587409930 OEYGJSWUAFGJFP-JOCHJYFZSA-N 441.509 2.565 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn([C@@H]3CCS(=O)(=O)C3)c2)N1 587843962 KXCCMFWWCQHKFM-OMXAPOSASA-N 428.327 2.768 0 1 IFAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2[nH]1 587970417 GYAYLTVANJGMEE-QDMKHBRRSA-N 435.845 2.516 0 1 IFAF Cc1cccc(C)c1OCCN[C@H](C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2 653833234 NQJAQUQDUQZJDT-LJQANCHMSA-N 425.573 2.747 0 1 IFAF CN(C)C[C@@H]1CCC[C@@H](CN(C)C)C12N[C@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962975738 MPRWXHOFMYFDCB-DCGLDWPTSA-N 429.939 2.952 0 1 IFAF C[C@@H](O)C(=O)N(CCN1[C@H]2CC[C@@H]1C[C@H](c1cccc(C(N)=O)c1)C2)Cc1ccccc1 1772588789 KNCLKCVPOFSORO-LZQXYRQZSA-N 435.568 2.906 0 1 IFAF C[C@@H](C=C[C@@H](C)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)CO 2356622189 BHGXXPKHMZXFLF-WGHJOQAFSA-N 436.633 2.739 0 1 IFAF CSCC[C@H](c1nnnn1C(C)(C)C)N1CCC2(CC1)C(=O)NCN2c1ccccc1 95567498 DDJNRONEUQJHFQ-GOSISDBHSA-N 443.621 2.651 0 3 IFAF COc1ccc(N(CC(=O)N[C@@H]2CCCC[C@H]2C)S(=O)(=O)c2c(C)nn(C)c2C)cc1 103716677 UEEHFZUGKZZWLP-FOIQADDNSA-N 448.589 2.936 0 3 IFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@@H](C)C(=O)NCCC(C)C)C(=O)[C@@]31C 2122810 XYWBRSAMTKBAQJ-LFVRLGFBSA-N 426.517 2.763 0 1 IFAF biogenic Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nnn[nH]3)cc1)C(=O)C[C@@H]2O 13781582 WNDWLZHSOQLSBP-IBGZPJMESA-N 427.468 2.911 0 1 IFAF COc1cc(C(=O)C(=O)N2CCN(C(=O)c3ccccc3)C[C@H]2C)ccc1-c1cc[nH]n1 43075991 MEYSBZZZIHBAOV-MRXNPFEDSA-N 432.480 2.641 0 1 IFAF COc1cc(-c2nc(N3CCOCC3)ncc2C(=O)N2CCCCC2)cc(OC)c1OC 82144271 KBBNWFQCHDAQMR-UHFFFAOYSA-N 442.516 2.632 0 1 IFAF CCCN(C)C[C@@H]1Oc2cc(-c3cccnc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95714579 JWMTYUWZDRZDBM-SPEDKVCISA-N 447.601 2.859 0 1 IFAF CCN(CC)c1cccc(Oc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205027906 AMBGXTRDULNOBE-YVLHZVERSA-N 448.487 2.517 0 1 IFAF C[C@@H](CNC(=O)c1cc2ccccc2[nH]1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 299821978 CTTRQHYEYOUQGF-SFHVURJKSA-N 431.540 2.715 0 1 IFAF CCOC(=O)[C@H]1CC(=O)[C@H](C(=O)OCC)C[C@]12CC(=O)c1ccc3c(c1O2)CCCC3 587524415 OFZKHHVSIVTRJD-GGUMNFRJSA-N 428.481 2.991 0 1 IFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnn([C@@H]2CCS(=O)(=O)C2)c1 587615133 WJGSRCFLOLJOBF-YMTYPPQLSA-N 426.450 2.651 0 1 IFAF COc1cc(C[C@]2(C(=O)O)NCC3(CCOCC3)c3ccc(OC)c(OC)c32)ccc1O 963194146 SQKXXVBHKVINFQ-DEOSSOPVSA-N 443.496 2.592 0 1 IFAF COc1cc(F)cc(OC2CN([C@H](C)c3nc(O)c4cnn(C5CCOCC5)c4n3)C2)c1 1772615008 NRXLLBANOSDTGK-CYBMUJFWSA-N 443.479 2.855 0 1 IFAF Cc1nc(=O)c2c(C)nc(-c3c(C)nn(C)c3-c3ccc(C(F)(F)F)c(CO)c3)n2[nH]1 1772634530 HGARPZACWQHBHN-UHFFFAOYSA-N 432.406 2.921 0 1 IFAF O=C1N[C@@H]2CS[C@@H](CCCCC(=O)N3CCN(CC=Cc4ccccc4)CC3)[C@@H]2N1 2356756202 FWWCHTFGZADARC-RZUBCFFCSA-N 428.602 2.570 0 1 IFAF Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCc3ccco3)cc12 4034983 SEUNNIKTRAVCDH-UHFFFAOYSA-N 435.528 2.923 0 3 IFAF Nc1ccc(C[C@@H](C(=O)O)c2cn(C[C@H]3CCCCN3C(=O)c3ccccc3)cn2)cn1 13985378 DXPCOTQKAXKFMI-WOJBJXKFSA-N 433.512 2.966 0 1 IFAF O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 28000402 JRJBZNREZCJQCS-RUZDIDTESA-N 448.954 2.943 0 1 IFAF O=C(N[C@@H](Cc1ccccc1)C(=O)CCCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1 28016046 OCCYDXOFQKDGHX-SFTDATJTSA-N 436.508 2.843 0 1 IFAF COc1ccc2c(c1)SCC(=O)N2C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 45337800 GZKLUMRJLRBGLF-HXUWFJFHSA-N 432.452 2.592 0 1 IFAF CN(C)CCCNc1nc(-c2ccccc2NC(=O)CN2CCOCC2)nc2ccccc12 96908895 ULFKANWWMKLEQZ-UHFFFAOYSA-N 448.571 2.931 0 1 IFAF CN1CCN(c2nccn3c(-c4cccc(N[C@H](CN)c5ccccc5)n4)cnc23)CC1 169701239 SSXBTTVHJLNKBB-HXUWFJFHSA-N 428.544 2.655 0 1 IFAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnc4nccn4c3)c2)c2cncnc21 169708012 CAMXYLINZROKTH-UHFFFAOYSA-N 426.440 2.933 0 1 IFAF CC(C)c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)OCC3)cc1 206066535 ZVXJLRDBQFYLKE-YVTYUBGGSA-N 448.943 2.504 0 1 IFAF CCn1cc([C@@]2(CN3CCOCC3)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587766844 XKEABKCTFCBMBF-JLTOFOAXSA-N 437.357 2.915 0 1 IFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(C=C(c3nn[nH]n3)Oc3c(N)cccc32)N1 587793676 KCHSJXKFOVHXMG-UGZDLDLSSA-N 443.280 2.895 0 1 IFAF Cc1[nH]c2ccccc2c1[C@]1(C(=O)N2CCOCC2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963017434 CNFPIBXFCQYBPK-WGDIFIGCSA-N 444.535 2.632 0 1 IFAF COCCCN1C=C[C@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)C(=O)[C@H]1C 963190018 XQNDIKZLUAOIDR-CILWKZBWSA-N 446.853 2.976 0 1 IFAF COc1cc(C(=O)N(C)C)ccc1N=c1nc(O[C@H]2CC[C@](C)(O)CC2)c2cc[nH]c2[nH]1 1857574324 HYVCWCBCAQETLO-CWSKOGRWSA-N 439.516 2.906 0 1 IFAF Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2Cl)[C@@H](O)[C@@H]1F 1857758850 CQGQBNXBDZUZBU-DDFXLWFNSA-N 428.251 2.529 0 1 IFAF O=C(NCc1ccccc1)[C@@H](c1ccc(F)cc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 95600165 AFRJYKCOPXXLJI-FCHUYYIVSA-N 425.504 2.506 0 3 IFAF COc1cc2c(cc1OC)[C@@H](C(=O)N1CCOCC1)[C@H](c1ccccc1F)N(C)C2=O 4799338 GVAAPAKRNCCNCB-RTWAWAEBSA-N 428.460 2.612 0 1 IFAF COc1cc2c(cc1OC)[C@H](C(=O)N1CCOCC1)[C@H](c1ccccc1F)N(C)C2=O 4799342 GVAAPAKRNCCNCB-SFTDATJTSA-N 428.460 2.612 0 1 IFAF CCc1ccc(NC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@H](N)CC(C)C)CC2)C(C)C)cc1 15958305 TXCSUEWEIAHOCD-YADHBBJMSA-N 444.620 2.940 0 1 IFAF biogenic CN1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CCOCC2)[C@H]1c1cn(C)c2ccccc12 24012983 HMCLUNNYBWKOHR-DNQXCXABSA-N 446.551 2.537 0 1 IFAF CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@@H]1C(=O)O 31274440 VXFJYXUZANRPDJ-JBINPLMMSA-N 430.545 2.773 0 1 IFAF COC[C@H](c1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)N1CCOCC1 64511769 PLMCBNZBRRICKA-QGZVFWFLSA-N 440.533 2.648 0 1 IFAF CN1CCC[C@@H]1COC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82088148 QEVCBIYJZVZIFA-IAGOWNOFSA-N 441.484 2.560 0 1 IFAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NCCC)cc3C(=O)N2C)O1 95668451 FHNKDEASBVFABM-HQRMLTQVSA-N 446.548 2.515 0 1 IFAF CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1CC1CC1 95881488 CGXNZKQEBMYQRR-LBVMUVSTSA-N 439.531 2.554 0 1 IFAF CC[C@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(OC)c2NC1=O 103298255 IEFZPHRDOBHANI-IBGZPJMESA-N 439.440 2.625 0 1 IFAF C[C@@H]1OC(=O)C2=C1NC1=C([C@H]2c2ccc(F)c(Br)c2)S(=O)(=O)CCC1 103303513 GBZMTTRIANSFSP-SDBXPKJASA-N 428.279 2.895 0 1 IFAF Cc1c(C(=O)CC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)[n+](=O)c2ccccc2n1O 138311888 RVAKHMVWDNXTGI-UHFFFAOYSA-O 434.350 2.901 0 1 IFAF CCc1nn2c(C)cc(C)nc2c1Cc1ccc(OCCN2CCN[C@@H](COC)C2)cc1 144119197 ASKLBOTUHCTHEQ-OAQYLSRUSA-N 437.588 2.798 0 1 IFAF Cc1nc(C)n(-c2cc(N3CC(c4nc5ccccc5n4C)C3)nc(N3CCCC3)n2)n1 205333305 QNJHCIIJBBSKAM-UHFFFAOYSA-N 429.532 2.765 0 1 IFAF CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1CC[C@]13C[C@]4(C)C(=O)[C@](C)(C[C@H]12)[C@]31COC(=O)[C@H]1[C@H]4O 238750206 SJSNDUDHAXBERS-HEYHVJEYSA-N 428.525 2.820 0 1 IFAF O=C(O)CNC(=O)c1ccc(NC(=O)c2cc(Br)c(Br)[nH]2)cc1 263620482 GVWXWAOQVXYEQC-UHFFFAOYSA-N 445.067 2.606 0 1 IFAF in-vitro CCOc1cc([C@@H]2CC(=O)c3cc(C)cc(N)c3O2)ccc1OCC(=O)N1CCOCC1 587401642 VABBNORIYDDXEB-NRFANRHFSA-N 440.496 2.920 0 1 IFAF COC(=O)[C@@H]1CC[C@@]2(C[C@H]1C(=O)OC)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587596893 XAUYAZLDXZSSMV-MVDIFYCBSA-N 426.421 2.855 0 1 IFAF Cc1c(C(=O)N2CCC(c3cccnc3Cl)CC2)cnn1-c1nc(=O)c2cccn2[nH]1 1857586555 IRUHFBWQXSBADD-UHFFFAOYSA-N 437.891 2.585 0 1 IFAF Cc1cc(C)n(C(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)n1 1857600827 AZANKMRCCZQLPO-NRFANRHFSA-N 434.496 2.794 0 1 IFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccccc1)N[C@]21CCCN(Cc2ccc(C)cc2)C1=O 61921256 KBFCLXVLFIDOQF-PIXQIBFHSA-N 431.536 2.822 0 3 IFAF O=C(c1ccccc1Cl)N1CCC(c2nc3n(Cc4ccco4)[nH]nc-3c(=O)n2)CC1 103990938 ZNUBWMWVEIKNHB-UHFFFAOYSA-N 438.875 2.781 0 3 IFAF COc1cccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CCCN(C)C)CC(=O)N23)c1 26772211 QKRMGQWGVIDUHD-RDGATRHJSA-N 446.551 2.813 0 1 IFAF biogenic Nc1c(F)c(N2C[C@H](c3ccccc3)[C@@H](N)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 27413429 XSGFILXQOLRWHQ-HIFRSBDPSA-N 440.450 2.826 0 1 IFAF CN(C)CCNC(=O)c1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2 40919113 WDXLEIFOYAQNAO-LJQANCHMSA-N 433.512 2.558 0 1 IFAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@H](N)C2 40933891 AAZFQYDIHLHKGW-IDHHARJASA-N 446.539 2.706 0 1 IFAF O=S(=O)(N[C@H]1CCN(Cc2cccc(OCCO)c2)C1)c1ccc2ccccc2c1 95785493 NSGJEYLOWNNOPN-NRFANRHFSA-N 426.538 2.764 0 1 IFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCCCC1 95886789 DLWPYFVJGIHEFS-YSFYHYPLSA-N 436.980 2.852 0 1 IFAF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1 100405919 YFQHJDFCAGQPRS-WOIUINJBSA-N 434.492 2.776 0 1 IFAF CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)[C@H]1c1cccc(OCC(=O)N2CCCC2)c1 103206879 DJXYOZOZFFPUTO-JOCHJYFZSA-N 442.512 2.659 0 1 IFAF O=C(NCCC(=O)c1cnc2ncccn12)c1cc(Br)c(Br)[nH]1 103298119 RKIFRBBISDBWMR-UHFFFAOYSA-N 441.083 2.585 0 1 IFAF Cc1cc(CN2CC[C@](C)(O)C2)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O 169711447 RRXVYXVFENQLEQ-SANMLTNESA-N 447.535 2.970 0 1 IFAF C[C@@H]1C[C@@]2(C)CC(=O)[C@H]1[C@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 261127325 KLPPCDHCQOJYKU-KWCQZWHOSA-N 437.584 2.825 0 1 IFAF Cn1c(=O)ccn(Cc2ccccc2OCC(=O)Nc2cc(Cl)ccc2Cl)c1=O 299857297 MTHKZUVVPZSPRH-UHFFFAOYSA-N 434.279 2.920 0 1 IFAF O=C1CCC(c2ccccc2)(c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)CC1 586877774 OXKGWCPUBACDCW-UHFFFAOYSA-N 446.551 2.742 0 1 IFAF CCOC(=O)CCCCC[C@]1(C2CCC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963209774 XMCAPJJCIHOZJZ-JXQFQVJHSA-N 442.560 2.677 0 1 IFAF O=C(c1ccc(-c2nc3ccc(Cl)cc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1 1857541912 SZEFPGMHCYAUSD-UHFFFAOYSA-N 425.872 2.958 0 1 IFAF CCc1nn(CC(=O)N2CCN(c3cc(C)ccc3C)CC2)c(=O)c2cc3occc3n12 8611089 PYUBDUMKLKQWCF-UHFFFAOYSA-N 433.512 2.770 0 3 IFAF CCCCO[C@H]1C[C@H](C(=O)NCc2ccccc2N)N(C(=O)Cc2ccccc2OC)C1 4202217 HKKFCJNLODWJLW-RBBKRZOGSA-N 439.556 2.923 0 1 IFAF C[C@H](NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1)C(=O)NCCc1ccccc1 28220492 POTPSEYTYFJVAU-GERBCZOESA-N 442.563 2.901 0 1 IFAF CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCC(C)CC3)[C@H](O)CC[C@H]2[C@]1(C)CO 43553757 VEUCYTZKCSNDOW-ZWALLPKMSA-N 438.609 2.936 0 1 IFAF biogenic COCCCNC(=O)c1cnc(N2CCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82143349 AWMRGUCANRKHLN-UHFFFAOYSA-N 430.505 2.536 0 1 IFAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@H](N(CCCOC)C(=S)NC)CC(C)(C)O2 82171861 VBPPVKXWWZFPMB-SJLPKXTDSA-N 437.606 2.632 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N2CC[C@H](NC(=O)OC(C)(C)C)C2)N(C(=O)c2ccco2)C1 82199398 TURBZXFUZBURJL-RCCFBDPRSA-N 449.548 2.805 0 1 IFAF CC(C)(C)NC(=O)NCCN1CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 95591989 WEMURJPABSANLY-UHFFFAOYSA-N 430.380 2.647 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@@H](C)N(C)C[C@@H]1C 95688053 GARHGCCDQWJXEB-PDSXEYIOSA-N 444.532 2.671 0 1 IFAF O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]1N2CC1CCCC1 95797337 OEFRZJHBUQABLQ-YJMBLLCNSA-N 426.488 2.893 0 1 IFAF O=C(Cc1ccccn1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95869512 CUEGKABNDJEYDB-FXSPECFOSA-N 445.494 2.628 0 1 IFAF Cn1c(Cn2nnc(-c3ccccc3F)n2)nnc1SCc1ccc(C(=O)O)cc1 104149011 MHBMPTAMNKHMCE-UHFFFAOYSA-N 425.449 2.647 0 1 IFAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCCC2)C(=O)CO)c1 117293681 FMTDISYWQZZWQV-NUNAXRQHSA-N 427.589 2.897 0 1 IFAF O=C(Nc1cnc2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nn12)N1CC(CO)C1 118239107 GXGABCOHBHOWDE-QGZVFWFLSA-N 428.443 2.805 0 1 IFAF C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)nc3)cc2)n1)C(N)=O 144588020 RBQFUKXLBQNCFI-JTQLQIEISA-N 446.389 2.734 0 1 IFAF CNC(=O)c1cc(CSc2ncc(C#N)c(-c3ccc(OCCO)cc3)c2C#N)ccn1 204573576 AQBHPJGCFMEZLW-UHFFFAOYSA-N 445.504 2.910 0 1 IFAF C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCN(c4ccccc4)CC3)[C@@H]2C[C@H]1O 299824388 BXFOBXNIMCFQPC-WKECQAAKSA-N 426.557 2.615 0 1 IFAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C[C@@H]5COCCO5)[nH]c4c3)cc2)CC1 586909217 GBQKFQXEUPSYGX-OAQYLSRUSA-N 449.555 2.521 0 1 IFAF Cn1nc(-c2nc3cc(C(F)(F)F)cnc3[nH]2)c(I)c1C(=O)O 587180198 OSKRYBAUTGZIHX-UHFFFAOYSA-N 437.119 2.680 0 1 IFAF CCCc1c(O)ccc2c1O[C@H](c1ccc(S(=O)(=O)N3CCN(C)CC3)cc1)CC2=O 587493623 TWTMDWFAWYBWLF-QFIPXVFZSA-N 444.553 2.987 0 1 IFAF O=C(Nc1cc2[nH]nc(OCCOC(F)(F)F)c2cn1)N[C@H](CO)c1ccccc1 1772628567 HUEQYKYIFCVQHT-CQSZACIVSA-N 425.367 2.728 0 1 IFAF COc1ccc(CN(C2CCCC2)S(=O)(=O)c2ccc(-n3cnnn3)cc2)cc1OC 1357099 URJKUCXXOIRRKM-UHFFFAOYSA-N 443.529 2.813 0 3 IFAF COc1ccccc1CCC(=O)N1CCC(n2nccc2NC(=O)[C@H]2CCOC2)CC1 12457816 BJTRJATYWMQVGQ-SFHVURJKSA-N 426.517 2.663 0 3 IFAF CCc1nc(N)nc(NCCO)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 36349138 VSIYWZCDHWQCFF-UHFFFAOYSA-N 441.557 2.708 0 1 IFAF O=C(C[C@@H]1NC(=O)NC1=O)/N=c1\scc(-c2ccccc2)n1-c1ccc(Cl)cc1 40901293 OXJJDJZIANPWPD-DCBSDEPNSA-N 426.885 2.885 0 1 IFAF O=C(C(=O)N1CCN(C(=O)c2occc2Br)CC1)c1c[nH]c2cccc(F)c12 45245252 IYPXMIPOKQOBEL-UHFFFAOYSA-N 448.248 2.830 0 1 IFAF Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCOCC1)CCC2 64454146 GRDPLDYSIKQSRC-JXAWBTAJSA-N 438.503 2.676 0 1 IFAF COC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95889445 ANBHAEVZQGXPDF-ZVZYQTTQSA-N 444.509 2.944 0 1 IFAF CC[C@H](Sc1n[nH]c2c3ccccc3nc-2n1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 103873022 DQLKSKSIFSFETC-HNNXBMFYSA-N 442.526 2.615 0 1 IFAF Cn1nc(C(=O)N2CCOCC2)c2c1-c1ccccc1S(=O)(=O)[C@H]2Cc1ccccc1 112939336 SOJGBVDCCBCYCE-IBGZPJMESA-N 437.521 2.631 0 1 IFAF COc1cc(C2=C(c3cn(CCN(C)C)c4ccccc34)C(=O)NC2=O)cc(OC)c1OC 198593528 HXQBEBWEVDQZOZ-UHFFFAOYSA-N 449.507 2.796 0 1 IFAF Cn1ncc(NC(=O)c2csc(-c3ncccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@H](F)CO1 205635379 UKVKBARJCNXEHR-JMSVASOKSA-N 434.472 2.847 0 1 IFAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccn(-c2ccc(F)cc2)n1 221678796 WTONQGGHWHWAFG-XWCIJXRUSA-N 430.415 2.820 0 1 IFAF C[C@H](O)CNc1nccc(-n2ccnc2Cc2cccc(NC(=O)c3ccncc3)c2)n1 299838680 NHDHGXDKJSALIZ-INIZCTEOSA-N 429.484 2.693 0 1 IFAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@H]2ON=C(Br)[C@H]2C1 473156150 SSFOIHMDVJUINV-HRCADAONSA-N 438.322 2.893 0 1 IFAF COc1ccc([C@@]2(COc3ccccc3C(N)=O)NCCc3c(C(=O)O)cccc32)cc1 963125289 SQFHKGAHEWNSTR-RUZDIDTESA-N 432.476 2.961 0 1 IFAF O=C(NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1)c1ccc(F)cc1 1772608451 WUXMDLODRXKBAP-KRWDZBQOSA-N 429.423 2.557 0 1 IFAF C[S@@](=O)CCCCNC(=S)SCCSC(=S)NCCCC[S@@](C)=O 1857559056 CSNKRAXNVRKGEB-DNQXCXABSA-N 448.792 2.519 0 1 IFAF C[C@H]1CCCCN1CCNC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1 6577215 LTXDLEZXAPESAY-SFHVURJKSA-N 444.601 2.626 0 3 IFAF COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NC(C)(C)CO)c3C3CC3)ncc1CC2 12022778 IWEUHLKUOPQJDK-UHFFFAOYSA-N 433.512 2.815 0 1 IFAF C[C@H](O)CN(C)Cc1cc2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cn(C)c2s1 28901653 SHTWNFWCUXHAJL-ZDUSSCGKSA-N 433.961 2.996 0 1 IFAF COC(=O)OC[C@H]1O[C@@H](n2c(Cl)c(C=O)c3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O 33505303 PVADVLLJHQWJLX-RGCMKSIDSA-N 438.647 2.816 0 1 IFAF C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2)c1ccccc1 95881080 ZNKCVDSDSIXOLP-YEFDKRDQSA-N 433.552 2.934 0 1 IFAF O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCCCC1 95886795 DLWPYFVJGIHEFS-MBDNFAEBSA-N 436.980 2.852 0 1 IFAF NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(c2ncnc(N)c2-c2cnoc2)CC1 218694408 NMRPZLNVYXFBDQ-INIZCTEOSA-N 433.438 2.555 0 1 IFAF COc1cccc(CO)c1C(=O)N1CC[C@@H]2CN(c3nccc(-c4ccccc4)n3)[C@H]2C1 261115115 IQJHFJJBRFMCMC-NQIIRXRSSA-N 430.508 2.995 0 1 IFAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4c(O)ncnc4[nH]2)cn3C2CC2)CC1 587172684 KAWXJVLBZHRACG-UHFFFAOYSA-N 449.490 2.656 0 1 IFAF COc1cc2c3c(c1)O[C@](CNC(=O)CCC(=O)O)(c1ccccc1Cl)[C@@H](C2)C3=O 587422785 ZXGNJFSJVWJNJN-OYHNWAKOSA-N 429.856 2.973 0 1 IFAF CCCc1c(O)ccc2c1O[C@](C)(c1cccc(S(=O)(=O)NCC(=O)O)c1)CC2=O 587483939 GOYHVHZPFDORON-NRFANRHFSA-N 433.482 2.588 0 1 IFAF CCC[C@]1(CC(=O)N[C@@H]2CCOC2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575444 BMAFYLAJPGXNSI-BIFSNJIPSA-N 425.437 2.715 0 1 IFAF C[C@@H]1N[C@H](CCCCCCCCC[C@@](O)(CN[C@H](C)CCO)CC(=O)O)CC[C@@H]1O 2356295229 XVYOPYKGIGTHCL-YBNCXLCVSA-N 430.630 2.565 0 1 IFAF COc1cccc([C@@H]2C[C@H](C(F)(F)F)N3NC(C(=O)NCc4cccnc4)=CC3=N2)c1 13124576 FEXONNANIHVBSQ-FUHWJXTLSA-N 431.418 2.885 0 3 IFAF Cc1ccc(Cl)cc1NC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21 8611462 HRISJFKHKUGZCR-UHFFFAOYSA-N 449.916 2.980 0 1 IFAF CC(=O)OC[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@@H]2CC[C@H]1N2C 13779949 QOGFFZMORKGDEQ-HZMVEIRTSA-N 443.281 2.862 0 1 IFAF COc1ccccc1N1CCN(CCCn2c(O)nc3c([nH]c4ccccc43)c2=O)CC1 13822190 UZRVBSAZMGMVTH-UHFFFAOYSA-N 433.512 2.804 0 1 IFAF O=C(Cc1cccs1)N[C@H]1C(=O)N2C(C(=O)O)=C(CSC3=CCC=CC3)CS[C@@H]12 27759241 YXFGFDLYFPMKKC-LPHOPBHVSA-N 448.591 2.996 0 1 IFAF COc1cc(/C=C(C(=O)O)\C(=C/c2cc(OC)c(O)c(OC)c2)C(=O)O)cc(OC)c1O 28097514 NTOZEZMSPMOENI-ACFHMISVSA-N 446.408 2.768 0 1 IFAF CC(=O)c1cc(C)c2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@H](n3cc(C)c(=O)[nH]c3=O)O1)O2 40848888 WGKVBROTOJMXQI-KEGLGMRESA-N 448.368 2.544 0 1 IFAF O=C(Cc1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C4=CCCCC4)cc3)[C@@H]2C1 95795258 YYSUXJFSBKSHET-JCYRPKCISA-N 431.536 2.779 0 1 IFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)NCC31CCN(S(=O)(=O)c2cccs2)CC1 95796157 LCSFFQLHDJWWKP-QGZVFWFLSA-N 447.582 2.597 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCCC3)O[C@H]1CO2 95888451 LDZPUANJADCVQI-LMNJBCLMSA-N 443.544 2.865 0 1 IFAF Cc1nc2ccccc2nc1N1C[C@H]2CN(C(=O)c3ccccc3-c3nnc[nH]3)C[C@@H]2C1 116828361 BZTGFBKZUCEYEF-IRXDYDNUSA-N 425.496 2.932 0 1 IFAF COc1ccc2c(c1OC(C)=O)C(=O)O[C@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C 142854614 JIEKVMNQIVLYIQ-RBUKOAKNSA-N 441.436 2.799 0 1 IFAF CCCc1c(O)ccc2c1O[C@H](c1ccc(S(=O)(=O)N[C@H](C)C(=O)O)cc1)CC2=O 587488819 RIZMUHIBSWSMDA-BLVKFPJESA-N 433.482 2.803 0 1 IFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](CS(=O)(=O)N(C)C)(C(F)(F)F)N1 587704259 IDNONKHSSYVOFJ-SDBXPKJASA-N 433.265 2.771 0 1 IFAF Cc1c(O)ccc2c1[C@](CCCN1CCN(C)CC1)(c1ccc(F)cc1)N[C@H](C(=O)O)C2 963491321 LZTCCWKVUHMKLR-OFVILXPXSA-N 441.547 2.710 0 1 IFAF COC(=O)Cn1nnc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(S(C)(=O)=O)cc1 1911575096 JEWZURJNYGWMQD-UHFFFAOYSA-N 445.497 2.723 0 1 IFAF CCNC[C@](O)(CCCCCC[C@H](CCCO)CC[C@@H]1CC[C@H](O)[C@@H](C)N1)CC(=O)O 2356293621 OPNMUXCGDBPGEJ-HGUQERDASA-N 444.657 2.813 0 1 IFAF Cc1c(C(=O)N2CCC(C)CC2)sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c12 2922620 CENIVPJWCHWPOZ-UHFFFAOYSA-N 430.574 2.897 0 3 IFAF Cc1cccc(C)c1NC(=O)C[S@](=O)CC(=O)NC1CCN(Cc2ccccc2)CC1 6552016 FLKFEICGVCLZGI-HKBQPEDESA-N 441.597 2.771 0 3 IFAF CS(=O)(=O)c1ccc(CNC(=O)[C@]2(C(F)(F)F)C[C@H](CCCO)CCCO2)cc1 13829148 MLCPHCWQPWCFJO-KDOFPFPSSA-N 437.480 2.597 0 3 IFAF COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)CN)CC2 27562475 YBJQOCXTEKZSRE-HNNXBMFYSA-N 430.526 2.524 0 1 IFAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C/C=C/c4ccco4)CC3)c(F)c2)C(=O)O1 40566795 OBHAEWRAFLWHQM-ZFDYTMOGSA-N 442.491 2.715 0 1 IFAF CC(C)C[C@H]1C(=O)N(COC(=O)Cc2ccccc2)S(=O)(=O)N1Cc1ccccc1 58604236 PYFAAFJVLQXBMJ-FQEVSTJZSA-N 430.526 2.734 0 1 IFAF COc1cc2nc(N3CCc4c(ccn(CC5CC5)c4=O)C3)[nH]c(=O)c2cc1OCC1C=C1 58650402 BVRCGDWCYYETOO-UHFFFAOYSA-N 446.507 2.631 0 1 IFAF in-vitro Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)Cc5ccccn5)CC(=O)N4[C@H]3CO)cc2)cc1 95866423 XKMPTVKEVIBDKA-ONBPZOJHSA-N 441.531 2.797 0 1 IFAF COCCOc1ccn2c(-c3ccc4cccc(O[C@@H]5CNC[C@H]5OC)c4n3)cnc2c1 103240636 NQOAYTFDSNONAL-FGZHOGPDSA-N 434.496 2.940 0 1 IFAF O=S(=O)(c1ccccc1)N1CCN(c2nc3cc(F)ccc3nc2NC2CC2)CC1 144459205 WCVBMDREDOFDNC-UHFFFAOYSA-N 427.505 2.854 0 1 IFAF O=C(O)C[C@H](O)C[C@H](O)/C=C/C(=C(c1ccc(F)cc1)c1ccc(F)cc1)c1nnn[nH]1 169712697 GRFDXPZTVIPIIO-AQRBRUGDSA-N 442.422 2.580 0 1 IFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2ccc3cc(F)c(F)cc32)CC1 261079104 BJDKAZXUAJAUTP-KOMQPUFPSA-N 427.517 2.922 0 1 IFAF COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2cc(C)n(Cc3ccccc3F)n2)c1OC 587945725 OKQWESINDMQOMY-UHFFFAOYSA-N 445.447 2.689 0 1 IFAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@]2(N1)C(=O)Nc1c(F)cc(Br)cc12 963227015 LRKZLHNVRSYQSN-OXQOHEQNSA-N 442.244 2.931 0 1 IFAF CN(c1cnc(C(F)(F)F)cn1)[C@H]1CCC[C@@H]1NC(=O)c1ccccc1-n1nccn1 1772642344 LFSJRMSOXMPYLY-HOCLYGCPSA-N 431.422 2.863 0 1 IFAF O=C([C@H]1Cc2cc(Cl)cc(-c3ccnc4cc(CO)sc34)c2O1)N1CCNCC1 1911582791 YCGQVRKPSRARFT-GOSISDBHSA-N 429.929 2.844 0 1 IFAF O=C(NCc1ccccn1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1cccc(Cl)c1 198621933 RQTQVQZWKPEOHC-PMACEKPBSA-N 440.931 2.647 0 3 IFAF O=C(N[C@@H]1CCN2C(=O)c3cc(-c4cccs4)ccc3NC(=O)[C@@H]2C1)c1cnccn1 25199267 BYQDCPBPSIZZSB-KDOFPFPSSA-N 433.493 2.560 0 1 IFAF biogenic CN(c1cc(NCc2ccco2)c(S(=O)(=O)O)cc1S(N)(=O)=O)C1CCCCC1 40505445 KBSVDJSVMVHMHT-UHFFFAOYSA-N 443.547 2.555 0 1 IFAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1nc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1 43066388 KKBUCYMZTNOOQK-CHWSQXEVSA-N 444.463 2.767 0 1 IFAF CC(C)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCCCN(C)C 82082518 LXEBTGFVEPLEDN-IBGZPJMESA-N 431.489 2.710 0 1 IFAF COc1ccc(-c2cc(NC(=O)[C@H](C)CCCN3CCCN(C(C)=O)CC3)n[nH]2)cc1 84731712 KELGFUJORMNBDM-QGZVFWFLSA-N 427.549 2.994 0 1 IFAF CCC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H]1C 95667037 CSNNSJDFQTXECX-QYWGDWMGSA-N 445.560 2.778 0 1 IFAF C[C@H]1CN(C)[C@H](C)CN1C(=O)N1Cc2c(NC(=O)c3cc(C4CC4)on3)n[nH]c2C1(C)C 114184297 QGALZKADVNRDNW-OLZOCXBDSA-N 441.536 2.723 0 1 IFAF NC(=O)c1cccc2c(N[C@H](CCO)C3=CCCC(NC(=O)c4ccccc4)=C3)ncnc12 166950660 PLSBOWQASGBKLJ-OAQYLSRUSA-N 443.507 2.926 0 1 IFAF O=C(Nc1cnc(Cl)nc1)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168412255 AACGGNAFRLCLCY-FCGDIQPGSA-N 443.979 2.889 0 1 IFAF COc1cc([C@@H]2C3=C(Cc4c2cc2c(c4OC)OCO2)C(=O)OC3)cc(OC)c1OC 200214235 IERBMDPXUCMJTK-IBGZPJMESA-N 426.421 2.991 0 1 IFAF CC(C)(C)C(=O)NC1=NN(C(=O)C(C)(C)C)[C@@](CS(C)(=O)=O)(c2ccccc2)S1 299829855 SNGWPXWRDRSRIJ-HXUWFJFHSA-N 439.603 2.939 0 1 IFAF CS(=O)(=O)N1CCC[C@H](C(=O)n2nc(-c3ccc(F)cc3)c3ccccc3c2=O)C1 587660424 DXTNBQGPZPMSPR-HNNXBMFYSA-N 429.473 2.514 0 1 IFAF O=C1NC(=O)[C@]2(CCCc3ccccc32)N1S(=O)(=O)c1ccc(Br)cc1 1857613736 PLHRUKZORBTXRB-GOSISDBHSA-N 435.299 2.921 0 1 IFAF N=c1ccc(F)c(-c2nc(=N[C@H]3CCC(F)(F)C3)[nH]c(=Nc3cc(F)cc(F)c3)[nH]2)[nH]1 1857775284 QJZUODUNLOWRRS-NSHDSACASA-N 437.376 2.951 0 1 IFAF COc1ccc(Cl)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12 3591434 FCDQSRYKNBOBTQ-UHFFFAOYSA-N 425.872 2.997 0 1 IFAF CCOc1ccccc1C1=NO[C@@H](c2ccsc2)[C@@H]1C(=O)N1CC[C@H](NC(C)=O)C1 4153969 HQGAJSCSKXUYHG-SCWSEQNSSA-N 427.526 2.976 0 1 IFAF O=CNCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1 13832056 VZHGOJYRHRQVCT-UHFFFAOYSA-N 435.524 2.786 0 1 IFAF Brc1cccc(Nc2ncnc3cnc(NCCN4CCOCC4)nc23)c1 21289117 FBSRQIPWINDALQ-UHFFFAOYSA-N 430.310 2.670 0 1 IFAF COc1ccccc1[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1N 27417676 VCHCNXOIPHDGLQ-QAPCUYQASA-N 438.459 2.508 0 1 IFAF CCOC(=O)C(=O)Oc1ccc(-c2c(C(=O)OCC)oc3cc(O)cc(O)c3c2=O)cc1 40939474 ZFVANSRVZVDYRK-UHFFFAOYSA-N 442.376 2.516 0 1 IFAF CN1CCN(CCOc2cc(O)c3c(=O)cc(-c4ccc5c(c4)OCCO5)oc3c2)CC1 40950691 BUEXULWVTDEUQH-UHFFFAOYSA-N 438.480 2.563 0 1 IFAF O=C(C[C@H]1C=C[C@@H](NC(=O)CC2CC2)[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95668282 RLBPWNWBWPNMOA-WXFUMESZSA-N 434.536 2.961 0 1 IFAF O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1 95900890 ZRCRXWGBTMXJDJ-FTJYFCJYSA-N 443.544 2.661 0 1 IFAF CCN(CC)S(=O)(=O)c1cnc(OCC2CC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146789790 SMQIFHUARVPIBQ-UHFFFAOYSA-N 430.530 2.748 0 1 IFAF O=C1N[C@@H](Cc2ccccc2)C(=O)N1c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F 149023831 GNBZNAMOZJIDSI-IBGZPJMESA-N 447.470 2.525 0 1 IFAF COCCn1c2cnccc2c2cnc(Nc3ccc(N4CCC(N(C)C)CC4)nn3)nc21 169706766 VWPFWJXYAGUVSL-UHFFFAOYSA-N 447.547 2.690 0 1 IFAF CN(C[C@@H](O)c1ccccc1)c1ccc(CCNC[C@@H](O)c2ccc(O)c(CO)c2)cc1 169729182 JHGYOHODXBDVBO-CLJLJLNGSA-N 436.552 2.920 0 1 IFAF COc1ccc2ccc(C(=O)N3CCC4(CC3)Cc3cnn(C(C)C)c3C(=O)N4)cc2n1 261159226 QMZFCTLOVDMJQP-UHFFFAOYSA-N 433.512 2.982 0 1 IFAF COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@]12NCC(C)(C)c1ccc3c(c12)OCO3 963390619 LOPOTRCVVOBJKJ-XMMPIXPASA-N 435.480 2.766 0 1 IFAF C[C@H]1CC[C@@]2(C1)NC(=O)c1c3c(c(O)c(=O)n12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3 1772576992 HZVZGBCYBDJLBV-KPWVOAKYSA-N 445.878 2.761 0 1 IFAF COCc1cn(CC(=O)Nc2cncc(C(=O)c3cn(C(C)C)c4ccncc34)c2)nn1 1772613126 XHZKSPGWUBPCFX-UHFFFAOYSA-N 433.472 2.620 0 1 IFAF O=C(Cn1cc(F)c(O)nc1=O)OCCN1C=CC(=CC=C2C=Nc3ccccc32)C=C1 1857585474 WRLDYCGQWMBQGA-UHFFFAOYSA-N 434.427 2.700 0 1 IFAF O=C(c1cnn(-c2nc(=O)c3cccn3[nH]2)c1)N1CCC(c2c[nH]c3ccccc23)CC1 1857593085 PNXMAAQASLZFJZ-UHFFFAOYSA-N 427.468 2.709 0 1 IFAF Cn1cnnc1SCCc1nnc(SCC(=O)Nc2nc3ccccc3s2)o1 1857649979 ZUUDYWQLBPTYIW-UHFFFAOYSA-N 433.544 2.873 0 1 IFAF C[C@@H]1C[C@H](O)C2=C(COC(=O)/C=C/c3ccc(F)cc3)C(=O)OC2=C[C@@]2(C)CC[C@]1(O)O2 1857743465 PSBOGJPPHWRRIG-AARAMNECSA-N 444.455 2.778 0 1 IFAF O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ccc(Cl)cc21)NCc1ccco1 2467749 RMHCURLPQHMCFA-UHFFFAOYSA-N 429.885 2.836 0 1 IFAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCO)c(OC)c1OC 4054927 NSMLZUVIOAVABU-WMZOPIPTSA-N 434.876 2.566 0 1 IFAF Cc1nonc1C(=O)N[C@H]1CCCc2c1cnn2-c1ccc(NC(=O)C(F)(F)F)cc1 45245247 APBPQHDQKUSHHL-AWEZNQCLSA-N 434.378 2.872 0 1 IFAF C=CC(=O)Nc1ccc(S(=O)(=O)N(C)CCN(C)C(=O)OCc2ccccc2)cc1 84738925 ZHCPWDNILMTDFE-UHFFFAOYSA-N 431.514 2.700 0 1 IFAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO 95869601 XMSICXCHANIYBI-AOIWGVFYSA-N 448.292 2.791 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21 95889032 WYZUIPGVVUKYGY-QRFRQXIXSA-N 442.443 2.933 0 1 IFAF C[C@H]1CN(c2ncc([C@H](O)CO)cc2F)CCN1C(=O)Nc1nc2ccccc2s1 206128414 UWYWVDMYBPLDHY-BLLLJJGKSA-N 431.493 2.599 0 1 IFAF O=C(COc1cccc2cccnc12)NC[C@H](O)CN1Cc2ccccc2C(F)(F)C1 218920377 ARYGQKJZNVFTCS-SFHVURJKSA-N 427.451 2.698 0 1 IFAF O=C1C(=O)N(CCN2CCN(NCc3cccc(Cl)c3Cl)CC2)c2ccccc21 1772585196 INHJXPPAJYUVLB-UHFFFAOYSA-N 433.339 2.845 0 1 IFAF CS(=O)(=O)N1CCc2[nH]nc(C(=O)N3CCC(c4cc(F)ccc4Cl)CC3)c2C1 1772592482 SXKMKSSYTXTXTN-UHFFFAOYSA-N 440.928 2.540 0 1 IFAF CC1(C)C[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H]1C[C@H]3C[C@@]12CC[C@]3(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O 2356619465 HECZBOLMTSIADD-SQYRWECRSA-N 438.605 2.604 0 1 IFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3Cc4c([nH]c5cc(OC)c(OC)cc5c4=O)[C@H]3C[C@@H]12 2356761040 DAOQOUBXJBGIBD-LSIMKLPESA-N 426.469 2.514 0 1 IFAF COCCNC(=O)c1cccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)c1 2108763 RRBHMUXJNMHRDH-XMMPIXPASA-N 432.480 2.784 0 1 IFAF biogenic CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCN(C(=O)OCc2ccccc2)CC3)C(=O)O1 3980057 IGCXIDONKXRKRF-QFIPXVFZSA-N 437.496 2.885 0 1 IFAF CC(=O)c1ccccc1C[C@@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1 40914470 DQDBXDVDVBCLMH-ZCYQVOJMSA-N 444.531 2.950 0 1 IFAF CCCCCN(C(=O)OC(C)(C)C)c1nc(N2CCOCC2)c2ncn(CC(=O)O)c2n1 66078146 HXHOJTFYGRJJLZ-UHFFFAOYSA-N 448.524 2.679 0 1 IFAF CCS(=O)(=O)N1CCC(N[C@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72102939 JOMGYWCQSNFUQC-GOSISDBHSA-N 428.480 2.989 0 1 IFAF CN(CC(=O)OCCN)C(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82073948 JNKHMGAIKAWWLB-UHFFFAOYSA-N 439.312 2.953 0 1 IFAF O=C1[C@H]2[C@H]3C=C[C@@H]([C@H]4[C@H]3[C@H]3C(=O)N(C5CCCCC5)C(=O)[C@H]43)[C@H]2C(=O)N1C1CCCCC1 169302768 KSOCXRSCFJVURG-JUAQWZRASA-N 436.552 2.916 0 1 IFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C(=O)Nc1cccc2ccccc12)C(C)C)C(C)C 169355197 ZLKBWOYLJUESSU-DQLDELGASA-N 426.561 2.668 0 1 IFAF CNc1nc(Nc2cc(F)c(-n3nnnc3COC)cc2OC)ncc1C(F)(F)F 169704368 CRWLKZVJTVGYSW-UHFFFAOYSA-N 428.350 2.551 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCN(Cc3nc4c5c(cccc5n3)C(=O)N=N4)CC2)cc1 169710174 TWYMBYZJCHMMRL-UHFFFAOYSA-N 436.497 2.682 0 1 IFAF CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1 587395324 PTVMLOUAUBRXKH-FQEVSTJZSA-N 447.539 2.742 0 1 IFAF C[C@H]1C[C@H]2CSC(=N)N[C@]2(c2nc(NC(=O)c3cnc(C4CC4)cn3)cs2)CO1 1772573272 RFUMLYLKYQXOPK-MAZUYXTBSA-N 430.559 2.954 0 1 IFAF COc1ccc(C(=O)[C@@H]2[C@@H]3[C@H]4CO[C@@H](O4)C(=O)[C@@H]3[C@@H]3c4ccccc4C=CN23)cc1OC 2356433397 IPPSBXJDMFQYLG-ZRNZAHFLSA-N 433.460 2.853 0 1 IFAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCO)c(OC)c1OC 4054926 NSMLZUVIOAVABU-FUHWJXTLSA-N 434.876 2.566 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2 8774844 ZFIUKVORRNKVIP-AOIWGVFYSA-N 432.542 2.864 0 1 IFAF CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCC[C@@H](C)C4)C3)cc2C[C@@H]1C 15943445 FJGWATLDWQXNBH-ZIFCJYIRSA-N 447.601 2.643 0 1 IFAF COC(=O)C[C@H]([C@H](C(=O)OCc1ccccc1)[C@@H](C)O)N1C(=O)OC[C@@H]1c1ccccc1 17216239 KETIUJUPFPSRLV-KREFBHGWSA-N 441.480 2.852 0 1 IFAF Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(N[C@H](CO)Cc4ccccn4)cc[nH]c3=O)nc12 28893896 JZXNAQZSGJVBNO-KRWDZBQOSA-N 441.495 2.823 0 1 IFAF COc1ccc2c(=O)cc(C(=O)N[C@@H]3CCCN(Cc4ccc5c(c4)OCO5)C3)oc2c1 40810619 DWQFUFCYKVFGPY-MRXNPFEDSA-N 436.464 2.925 0 1 IFAF CO[C@H]1[C@@H](C(=O)c2cnc3sc(C(=O)c4ccc(F)cc4)cn23)O[C@@H]2OC(C)(C)O[C@@H]21 66099710 SIGLFFPNIYUEQG-FCGDIQPGSA-N 446.456 2.840 0 1 IFAF CCCCC[C@H](C[C@@H](OC(=O)CNC)[C@H](CO)Cc1ccc(O)c(OC)c1)OC(C)=O 85596862 QUVKZXOHJYWDNE-QKNQBKEWSA-N 439.549 2.585 0 1 IFAF biogenic,in-vitro C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C)c1ccccc1 95879454 XJHUQVVBYBBPCT-QEZVQXRLSA-N 443.547 2.986 0 1 IFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCCCC1 95886788 DLWPYFVJGIHEFS-YUMYIRISSA-N 436.980 2.852 0 1 IFAF COc1ccc(Nc2ncc(N3CC[C@H](CO)C3)cc2-c2nc(C)nc3[nH]cnc23)cn1 113152204 FQHNRVSIXRILKH-AWEZNQCLSA-N 432.488 2.689 0 1 IFAF Cn1cc(S(=O)(=O)NCCOc2cccc([C@H](CN)Cc3cccc(Cl)c3)c2)cn1 114260190 VGYSKYKJEAUUFY-SFHVURJKSA-N 448.976 2.716 0 1 IFAF O=C(Nc1ccc(C(=O)N2CCO[C@@]3(CCCNC3)C2)cc1)N1Cc2ccc(F)cc2C1 166725645 INRNKARCQIATCH-XMMPIXPASA-N 438.503 2.968 0 1 IFAF COc1ncccc1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)cs1 205658581 AZWOMRIGSXDMKM-IOASZLSFSA-N 446.508 2.716 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3c(Cl)cnc(Cl)c3[nH]2)[C@H](C)O)cc1 586934754 AQHZXNQPHBFYOD-UFBFGSQYSA-N 431.301 2.674 0 1 IFAF O=S(=O)(c1ccc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c2c1)N1CCOCC1 587138019 BWMJWSXWVXVZJA-UHFFFAOYSA-N 425.432 2.786 0 1 IFAF O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1C1CCN(S(=O)(=O)C2CC2)CC1 587605084 AZXUEUVTTYZEGJ-DENIHFKCSA-N 429.494 2.927 0 1 IFAF COC(=O)c1c[nH]c2cc(CN3CCN(c4ccc(F)cc4)CC3)c(OC)cc2c1=O 1772635021 JYKOTOMCZWKZPO-UHFFFAOYSA-N 425.460 2.785 0 1 IFAF COc1ccccc1OCCN1CC[C@H](NS(=O)(=O)c2cc(Cl)ccc2F)C1 1772648165 QBUHVNQVGWOLPV-HNNXBMFYSA-N 428.913 2.919 0 1 IFAF CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)N4CCOCC4)cc3)nc1-2 1857772086 CYAIRQHWMJGTBD-UHFFFAOYSA-N 434.525 2.970 0 1 IFAF COc1ccc([C@H]2N[C@]3(CCCN(CC4CCCCC4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 61921213 USGWRABDSFGDMU-QTDDQOEGSA-N 439.556 2.512 0 3 IFAF COc1ccc(-c2noc(-c3ccc(OC)c(OC)c3OC)c2C(=O)NCCO)cc1 2480903 GGDGZNAAVMTVHY-UHFFFAOYSA-N 428.441 2.765 0 1 IFAF COc1cc(C)c2c3c1CO[C@@](C)(O)O[C@@H]1OC(=O)c4c(O)c(C)c(c(c41)O3)OC2=O 14828554 PYXLIRYVDGURGG-LEWJYISDSA-N 430.365 2.724 0 1 IFAF biogenic CC(=O)OCCN1CCN(C[C@H]2c3c(C)c(OC(C)=O)c(C)c(C)c3OC2(C)C)CC1 22443093 MNQXTSAKMDYOIF-FQEVSTJZSA-N 432.561 2.972 0 1 IFAF Cc1ccccc1-c1nc(C(=O)NCc2ccc(C(=O)N[C@H]3CCCCNC3=O)cc2)co1 82069745 VUJUECWEVBHANQ-FQEVSTJZSA-N 446.507 2.979 0 1 IFAF C[C@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccncc3)c2=O)N1 82207104 QBZSVKJBXFUEQI-ZDUSSCGKSA-N 447.417 2.778 0 1 IFAF NS(=O)(=O)NCc1csc(-c2ccc(S(=O)(=O)c3ccc(Cl)cc3)cc2)n1 89456440 QRKURIYWMWWXOQ-UHFFFAOYSA-N 443.959 2.589 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95709613 LXGUOIMVZHDGFR-GSHUGGBRSA-N 446.569 2.601 0 1 IFAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@@H](CO)O1)NCc1cccc(F)c1 95904672 DHOWJJIGAGTGEO-XUVXKRRUSA-N 433.455 2.701 0 1 IFAF C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(COC)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 103148841 ZVZRWECOKFDEKR-IEMNKQQPSA-N 444.568 2.986 0 1 IFAF CCn1cc(-c2n[nH]c3c2CN(C(=O)N[C@@H]2CN(C)C[C@H]2c2ccccc2C)CC3)cn1 114631422 FMLYSMSXTPYBHX-SIKLNZKXSA-N 433.560 2.767 0 1 IFAF C[C@@H](O)[C@@H](C)Nc1nc(Nc2ccc([S@](=N)(=O)CCO)cc2)ncc1Br 146791522 KJSJBGZSEZVHMS-HGXOIEIDSA-N 444.355 2.562 0 1 IFAF O=c1nc(N2C[C@H](F)[C@@H](F)C2)[nH]c(N[C@@H]2CCCNC2)c1-c1ccc2ccccc2n1 221552150 YWNWDJLXTYWLRL-PMPSAXMXSA-N 426.471 2.645 0 1 IFAF CC(C)(C)OC(=O)Nc1nnc(Cc2nc3ccc(CN4CCOCC4)cc3[nH]2)s1 587023497 DOZWCTHYSUVSLD-UHFFFAOYSA-N 430.534 3.184 0 1 IFAF CN(C)S(=O)(=O)c1cccc2[nH]c(-c3cc(Cn4ccc(C(F)(F)F)n4)on3)nc12 587119806 FXJKFLJBFXSELG-UHFFFAOYSA-N 440.407 2.732 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](CO)(c2ccc(S(C)(=O)=O)cc2)N1 587846348 DDYAJPBVPWCVLI-ADLMAVQZSA-N 428.323 2.762 0 1 IFAF CC(C)(C)OC(=O)NCCOC[C@@]1(C)N[C@@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962967447 NGJKNVKHPDGPOA-BFUOFWGJSA-N 434.867 2.974 0 1 IFAF COc1ccccc1CNC(=O)c1cc([C@@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c[nH]1 963510936 QYBYORDNJPCERZ-UQBPGWFLSA-N 449.507 2.830 0 1 IFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3Cc4c([nH]c5cc(OC)c(OC)cc5c4=O)[C@@H]3C[C@@H]12 2356761042 DAOQOUBXJBGIBD-QDTBLXIISA-N 426.469 2.514 0 1 IFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2cccc(OC(F)(F)F)c2)C1 61927037 SEHNIZMAUPUIOP-KRWDZBQOSA-N 436.452 2.684 0 3 IFAF O=C([C@H]1CCCN(S(=O)(=O)c2ccccc2F)C1)N1CCN(Cc2ccccc2)CC1 201438047 FIZHZZSMRHARKA-FQEVSTJZSA-N 445.560 2.571 0 3 IFAF Cc1cc(N2C(=O)c3ccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)cc3C2=O)no1 3014994 WCHNWHSYUUUFNL-UHFFFAOYSA-N 434.427 2.885 0 1 IFAF CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1 13703820 GDSVOHILVQPEJQ-UHFFFAOYSA-N 444.601 2.834 0 1 IFAF CCN(CC)C[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 26288638 QGJVTUIQIULLMU-CQSZACIVSA-N 435.471 2.860 0 1 IFAF CC(=O)O[C@H]1/C(C)=C\C[C@H]2[C@](C)(CC/C(C)=C3/OC(=O)C[C@@H]31)OC(=O)C(=O)[C@]2(O)C(C)C 32296549 CESQHLZQMYFGMZ-HKWPPRQVSA-N 448.512 2.773 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCN(c3nc(-c4cncn4C)nc4ccccc34)CC2)cc1 36382624 IOOBOLJCXGGHRR-UHFFFAOYSA-N 448.552 2.850 0 1 IFAF O=C(CCCN1C(=O)[C@H]2Cc3ccccc3CN2C1=O)NCCc1c[nH]c2ccccc12 43746871 YEWIUHSCRBTZRO-JOCHJYFZSA-N 430.508 2.996 0 1 IFAF biogenic CC(C)Oc1ccc(-c2nnc(-n3cc4c(n3)CCN(CCC(=O)O)C4)s2)cc1C#N 68247802 GKOPCFAZHXBTKC-UHFFFAOYSA-N 438.513 2.882 0 1 IFAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]1C 95689844 FNRFWBTYLPGHMZ-CKJXQJPGSA-N 445.560 2.778 0 1 IFAF CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(F)cc4)c3)nc2n(CCC)c1=O 115149504 IECDFJKKSIKEJF-UHFFFAOYSA-N 434.475 2.761 0 1 IFAF NC(=O)c1cnn2cc(-c3ccc(F)cc3)cc2c1NC12CC3C[C@@](O)(C1)C[C@@](O)(C3)C2 146159035 IBCHUKMRJKBCBJ-YXYORSCZSA-N 436.487 2.850 0 1 IFAF NC1=N[C@@](CF)(c2cc(NC(=O)c3ccc(Br)cn3)cnc2Cl)COC1 165933033 IZGSDQIFBJRHBB-MRXNPFEDSA-N 442.676 2.697 0 1 IFAF Ic1cccc(CN[C@@H]2[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]2[C@@H]6C2(OCCO2)[C@H]53)c1 253806573 MUPHFIXXGVFOQG-DPSRMBDESA-N 435.305 2.880 0 1 IFAF CC(C)CN1CCN(C(=O)[C@H]2CC[C@H](Cn3c(O)nc4ccccc4c3=O)CC2)CC1 299866024 VBLBKGMIRYKOBH-WGSAOQKQSA-N 426.561 2.709 0 1 IFAF COC(=O)c1cccc2nc(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)[nH]c12 586946612 RZXGWTLGNDDIOF-CQSZACIVSA-N 429.498 2.782 0 1 IFAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4ccc(Cl)cc4[nH]3)CC2)CC1 586955318 GHJMNNVMVZMIJE-UHFFFAOYSA-N 439.969 2.529 0 1 IFAF O=C(O)Cn1cc(I)c(-c2nc3cnc(C(F)(F)F)cc3[nH]2)n1 587185449 MCVYGUTXUYLJRX-UHFFFAOYSA-N 437.119 2.529 0 1 IFAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2c(O)nc(O)nc2[nH]1 587218952 MUYVTLFGBISVHZ-ZDUSSCGKSA-N 443.460 2.854 0 1 IFAF CC(C)c1[nH]nc2c(NCc3ccc(-c4ccccn4)cc3)nc(NC[C@@H](N)CO)nc12 653717528 JZBRRQXXXSBXIS-QGZVFWFLSA-N 432.532 2.882 0 1 IFAF COc1ccc(C(=O)[C@@H]2[C@@H]3[C@H]4CO[C@@H](O4)C(=O)[C@H]3[C@@H]3c4ccccc4C=CN23)cc1OC 2356433396 IPPSBXJDMFQYLG-NRQYZRFYSA-N 433.460 2.853 0 1 IFAF CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](C(=O)N[C@@H](C)c3ccccc3)C(C)C)ccc21 15890113 WSBKTZHSUAZLNL-KSFYIVLOSA-N 443.569 2.776 0 3 IFAF CN(C)CCc1c(C(=O)OCc2ccccc2)[nH]c2ccc(CCN3C(=O)CNC3=O)cc12 13605890 GSRIZCGBPLYFOQ-UHFFFAOYSA-N 448.523 2.723 0 1 IFAF COc1cc([C@@H]2[C@@H](O)N(C)C(=O)[C@@]23CCCN3C)c(Br)cc1Br 14417732 XPXNSHHFRHGAHC-IIAWOOMASA-N 448.155 2.559 0 1 IFAF biogenic CCOC(=O)CN(Cc1cc2c(cc1Cl)OCO2)[C@@H](Cc1ccc(O)cc1)C(=O)O 27637242 YSQNFUZYFQIYNK-KRWDZBQOSA-N 435.860 2.835 0 1 IFAF COc1ccc(Cn2cnc3c4nc(=O)n(Cc5cccc(OC)c5)c-4ncnc32)cc1 66073894 UUVOQKYWZSLHJL-UHFFFAOYSA-N 428.452 2.602 0 1 IFAF COc1ccc(Cl)cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O 66078932 UULSIAGKVPYVIH-UHFFFAOYSA-N 441.919 2.580 0 1 IFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2CCC(F)(F)F)O1)NCC1CCCCC1 95887896 LOZCXWBJFMLABO-MKXGPGLRSA-N 436.515 2.635 0 1 IFAF O=C(c1cccnc1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2 95894633 QWGDRFXXSCWPEX-DPLHUUCSSA-N 429.476 2.800 0 1 IFAF COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)c3ccccc3F)O[C@@H]2CO)cc1 95907352 XJJMOYLBPQNSEP-DUXKGJEZSA-N 445.491 2.684 0 1 IFAF CC[C@@H](NC(=O)c1cc(C(=O)N2CCC[C@@H]2C(=O)OC)n2c1COCC2)c1ccccc1 143757948 IUIXSDJFFHNVAZ-RTBURBONSA-N 439.512 2.677 0 1 IFAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1nc[nH]n1)C2 195424097 GFLCDRXRUKOTNK-RSAASHCRSA-N 438.435 2.781 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-c2cccnn2)c1 205655461 FYQCTNQQQSRWPV-HXUWFJFHSA-N 426.480 2.808 0 1 IFAF COC1(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc5c4OCO5)CC3)CC2)CC1 261082429 BWMBSQXAENBLPV-WGSAOQKQSA-N 429.561 2.781 0 1 IFAF C[C@H]1C[C@@]2(Cc3ccc(Cl)cc3[C@]23N=C(N)N(Cc2ncccn2)C3=O)C[C@@H](C)[C@@H]1O 261082603 BYZHLVABPPSOEX-LBHSHRESSA-N 439.947 2.652 0 1 IFAF COc1ccc(NC(C)(C)c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)cc1 587200890 BBEKNAIRBPWORT-UHFFFAOYSA-N 437.544 2.669 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)NC[C@@H]3CCCO3)cc1)O2 587411316 ZHZLZNHLAIAJSA-KSFYIVLOSA-N 430.526 2.915 0 1 IFAF CS(=O)(=O)NC[C@@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606568 IBNZZNYIIXREQC-KNQAVFIVSA-N 425.462 2.799 0 1 IFAF CCOC(=O)[C@]1(c2csc(NC=O)n2)N[C@H](C)Cc2cc(Br)c(F)cc21 587850310 DLYVQBPCIMYJFW-XLFHBGCDSA-N 442.310 2.954 0 1 IFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)C[S@](=O)Cn1cc(Cl)cn1 587869297 GAUHZCQWODCQIH-LJAQVGFWSA-N 447.826 2.869 0 1 IFAF COC1=CN(c2ccc(OC)cc2)C(C(=O)O)=C[C@@]12NC[C@@H]1CC(=O)N(C)c3cccc2c31 963030447 NTDLNJFLRCDOET-MQNRADLISA-N 447.491 2.920 0 1 IFAF CC[C@H]1Cc2cc(OCCN3CCCC3=O)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 1857656268 DUGOAFCOMAXFCE-HNNXBMFYSA-N 426.469 2.731 0 1 IFAF CC(=O)O[C@@H]1C[C@H](C)[C@@]23CC(=O)O[C@@H](C2)[C@H](C)[C@](C)(COC(=O)c2ccccc2)[C@@]13O 2356695179 WMOBDZAAEXKNGQ-XPXIUGPVSA-N 430.497 2.894 0 1 IFAF Cc1nc(-c2ccccc2)cc([C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)CSCC(=O)O)n1 2356841397 NIEPCSMZLSPURD-FHWLQOOXSA-N 440.569 2.564 0 1 IFAF CCOc1ccc(OCC)c(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccnc3)C2)c1 6578112 CUZPMTJYXQABDK-INIZCTEOSA-N 433.530 2.918 0 3 IFAF C/C=C(\C)C(=O)NCCN1C2=NC[C@H](Cc3ccc(O)cc3)N2C[C@H]1Cc1ccc(O)cc1 13545606 RVCNOSOQGAVREG-FQPSGEIPSA-N 448.567 2.690 0 3 IFAF CC(C)C[C@H](NC(=O)CCSc1cccc2ccccc12)C(=O)N[C@H]1CC(=O)O[C@@H]1O 13819133 DOIAAMNEXGWYFQ-BSRJHKFKSA-N 444.553 2.603 0 1 IFAF CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@@H](C(=O)N[C@@H](C)c2ccccc2)C(C)C)CC1 15958326 TVZBMYDJHZPXMZ-YUXAGFNASA-N 444.620 2.617 0 1 IFAF biogenic COc1ccccc1N1CCN(CCn2c(O)nc3[nH]c(-c4ccccc4)cc3c2=O)CC1 28567585 ILABPHCYHIWJGY-UHFFFAOYSA-N 445.523 2.928 0 1 IFAF CC(C)[C@H](O)NC(=O)C1(C(=O)N[C@@H]2C(=O)N(C)c3ccccc3-c3ccccc32)CCC1 28822955 AZBQJEQJQPTVRH-SFTDATJTSA-N 435.524 2.748 0 1 IFAF CCOCC[C@@]1(Oc2ccc(Oc3ccc(C(=O)NC)cc3)cc2)C(=O)NC(=O)N=C1O 28975615 IWJZEADZIMWQAP-UHFFFAOYSA-N 441.440 2.589 0 1 IFAF CN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2C(=O)CN2CCOCC2)[C@@H]1CO 95878187 TZEUTCKSWGGCQC-HFRGRHLUSA-N 439.531 2.525 0 1 IFAF CN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@@H]1CO 95878188 TZEUTCKSWGGCQC-QXWFJRNPSA-N 439.531 2.525 0 1 IFAF COC(=O)c1cnc(N2CCN(c3nnc(C(=O)c4ccccc4)c(C)c3C)C[C@H]2C)cn1 117258469 LWUAPVQWCGLGMN-OAHLLOKOSA-N 446.511 2.616 0 1 IFAF O=C(N[C@H]1C[C@@]2(O)[C@H]3Cc4ccc(O)cc4[C@@]2(CCN3CC2CC2)CC1=O)c1ccccc1 217110832 VNRRQKRXWPATSI-BMJBQGFASA-N 446.547 2.563 0 1 IFAF CCCc1c(O)ccc2c1O[C@@](C)(c1ccc(S(=O)(=O)NCC(=O)O)cc1)CC2=O 587488869 SAIAUFAEJKEUPP-OAQYLSRUSA-N 433.482 2.588 0 1 IFAF COC(=O)c1cc(-n2c3c(c4c2OC(=O)C4)CC(=O)O3)c(Cl)cc1Br 587937673 STMXIBQOMUUGQV-UHFFFAOYSA-N 426.606 2.603 0 1 IFAF N[C@@H](CCOc1ccc(O)n1-c1ccc(F)c(C(=O)OCc2ccccc2)c1F)C(=O)O 587943524 GVYNTLDXQOLNRE-HNNXBMFYSA-N 446.406 2.999 0 1 IFAF O=C([C@@H]1Cc2ccccc2[C@@]2(C=C(S(=O)(=O)O)c3ccccc3C2=O)N1)C(F)(F)F 962728974 GAXILQBTVRIMET-HNAYVOBHSA-N 437.395 2.653 0 1 IFAF C[C@@H](C(=O)N1CC(F)C1)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 1772584788 OZVBLHCLTYKBBS-RDTXWAMCSA-N 431.487 2.623 0 1 IFAF Cc1cn2cc(NC(=O)c3ccc(N4CCN(N5CCCC5)CC4)cc3F)nc2c(C)n1 1772601002 AGWVRIXVGCKAGT-UHFFFAOYSA-N 437.523 2.870 0 1 IFAF CC(=CCOc1ccc2ccc(=O)oc2c1)CC[C@H](O)[C@@](C)(O)CC[C@@H](O)C(C)(C)O 2356450006 FWPVXMSUMLUNAJ-DPLHUUCSSA-N 434.529 2.922 0 1 IFAF O=C(Nc1ccc(Cl)cc1)OCCn1nnnc1[C@@H](c1ccccc1)N1CCOCC1 20037779 FHUVGNKIGBLKCO-LJQANCHMSA-N 442.907 2.997 0 3 IFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CCOCC2)c(OC)c1OC 767108 GVIVUPDPHDBTFN-ICSRJNTNSA-N 426.469 2.663 0 1 IFAF Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)c(F)c3)c3cn(C)nc3c2)cn1 95563083 ZGSFQZZAENVCIS-UHFFFAOYSA-N 449.446 2.952 0 1 IFAF CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@H](CO)O1 95899352 RGYFPQTYZPKXAW-JXYHXMIBSA-N 431.533 2.614 0 1 IFAF CNCCCCNCCCCNCc1ccc(CNCCCCNCCCCNC)cc1 96923811 VDNZSEOZDLLXMM-UHFFFAOYSA-N 448.744 2.605 0 1 IFAF Cc1csc([C@@H]2NCCn3c(-c4cccc(Cl)c4)c4c(=O)n(C)c(=O)n(C)c4c32)n1 209533455 CUCGEJJYGQZQCV-OAHLLOKOSA-N 441.944 2.817 0 1 IFAF COC(=O)[C@H]1C[C@@]23CCCN4CC[C@@]5(c6ccc(O)c(OC)c6N(C(=O)OC)[C@]15CC2)[C@@H]43 238749176 UTIOUQOTYHBCTG-ZWIVDWJQSA-N 442.512 2.805 0 1 IFAF O=C(CCc1nc2nc(Br)c[nH]c-2n1)Nc1nnc(-c2ccncc2)s1 587023833 JSNMYAQMGPGAHB-UHFFFAOYSA-N 431.279 2.552 0 1 IFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CO)(c2ccc(S(C)(=O)=O)cc2)N1 587846350 DDYAJPBVPWCVLI-BBATYDOGSA-N 428.323 2.762 0 1 IFAF COC1=CN(c2ccc(OC)cc2)C(C(=O)O)=C[C@]12NC[C@@H]1CC(=O)N(C)c3cccc2c31 963030453 NTDLNJFLRCDOET-ODCWNRFASA-N 447.491 2.920 0 1 IFAF COc1ccc(Cl)c2c1CCN[C@]2(c1cccs1)[C@H](C)N1CCN(CCO)CC1 963271249 TVNDYJXGSZFXBB-AOMKIAJQSA-N 436.021 2.798 0 1 IFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(OC)c2)o1 1857646963 UXVMHWJFIGWLII-QGZVFWFLSA-N 431.489 2.803 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1 1911581276 OKROKECXNXWALA-GOSISDBHSA-N 447.474 2.515 0 1 IFAF C[C@]12CC[C@H]3[C@](C)(C1=CC[C@@H]2[C@H]1CCOC1)[C@H](O)[C@@H]1OC[C@]2(C)[C@@H](O)C[C@H](O)[C@@]3(C)[C@@H]12 2356807432 XTAGTVJUEBVTLP-QUQFOREYSA-N 432.601 2.919 0 1 IFAF O=C(CCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)NCc1ccccc1C(F)(F)F 2105849 OHODUYHHLPTPIC-WBVHZDCISA-N 447.457 2.909 0 3 IFAF Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1[nH]c(OCc1ccccc1Cl)[n+]2C 13140475 YAJIUGZPOCPZBT-UHFFFAOYSA-O 446.314 2.787 0 3 IFAF COC(=O)[C@H]1CCC(=O)N1[C@@H](c1ccc2c(c1)OCO2)c1cc(OC)c(OC)c(OC)c1 1645059 DKDFQLPOZLZRJO-VFNWGFHPSA-N 443.452 2.695 0 1 IFAF CCO[C@H]1CN(CCCCn2c(=O)cc(Nc3ccc(C)c(CC)c3)[nH]c2=O)CCO1 13522432 KZGHUSUHKCLMBC-JOCHJYFZSA-N 430.549 2.626 0 1 IFAF CN1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(O)c(c34)C[C@H]21 29038638 FJTBWSARWMWNOD-HGHGUNKESA-N 431.540 2.577 0 1 IFAF CC(C)(C)OC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)Oc3cncc(Cl)c3)C(C)(C)S[C@H]12 40951475 QMHFICDTFZLPHF-MBNYWOFBSA-N 427.910 2.596 0 1 IFAF CNC(=O)Nc1ccc(-c2nc(N3C[C@@H]4C[C@H]3CO4)c3cnn(CC(F)(F)F)c3n2)cc1 45245205 GBTSKWANNRXPIL-KBPBESRZSA-N 447.421 2.784 0 1 IFAF COC(=O)Cn1c(=O)c(NCc2cc3ccccc3o2)c2n(c1=O)[C@H](c1ccccc1)CN2 82209006 HUIOGAJKXLBYMI-SFHVURJKSA-N 446.463 2.556 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NCC3CC3)O[C@@H]1CO2 95892372 KICHFZXSYRHWSE-FBBABVLZSA-N 443.544 2.722 0 1 IFAF Cn1cnc(S(=O)(=O)Nc2cnccc2C(=O)Nc2nc(-c3ccccc3)cs2)c1 169305312 GESVRGMHHLASIK-UHFFFAOYSA-N 440.510 2.992 0 1 IFAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC[C@H](O)CO)no2)cc1C#N 202709512 BSLMIIQJFVWIDM-LAUBAEHRSA-N 434.496 2.993 0 1 IFAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1 586938074 UNOBRYYPPQXDJJ-LLVKDONJSA-N 440.982 2.760 0 1 IFAF N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)c1nc2ccc(Sc3ccccc3)cc2[nH]1 587225449 OYISCSGGXWCUBX-GOEBONIOSA-N 442.497 2.538 0 1 IFAF CCn1nccc1C(=O)C[C@]1(C(=O)OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587755613 BBGQNCBABLHMJW-WLRWDXFRSA-N 438.297 2.980 0 1 IFAF C[C@@]1(O)CCN(Cc2ccc(OC3CN(C(=O)c4nnc(-c5ccccc5)o4)C3)cc2)C1 653718547 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436.936 2.928 0 1 IFAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]1C 95689835 FNRFWBTYLPGHMZ-WHSLLNHNSA-N 445.560 2.778 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95716989 VFCWJKASGFIUHM-LWGUTOHOSA-N 437.540 2.950 0 1 IFAF CNC[C@@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95847457 RKVKDUWOYQBGEN-QINHECLXSA-N 426.517 2.770 0 1 IFAF O=C(c1cccnc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95866178 ZQHBRDKWSCDSEC-AOHZBQACSA-N 431.467 2.699 0 1 IFAF Cn1cnc(S(=O)(=O)N2CC[C@@H]3[C@H](CO)Nc4ccc(C5=CCCCC5)cc4[C@@H]32)c1 95878886 IJCFCLAIFRNZFB-PIPMEXSNSA-N 428.558 2.916 0 1 IFAF O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)c1cc(Cl)cc(Cl)c1 95903689 IVUYJGYOJUFOBT-OKZBNKHCSA-N 429.344 2.938 0 1 IFAF C[C@]12CC[C@H](OC=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@H](OC=O)C[C@@]12O 118922691 AISBGAJDNGFBRL-QHDXTAAMSA-N 446.540 2.937 0 1 IFAF COc1ccc2c(c1)[n+](=O)c(C(=O)CC(=O)C(=O)Nc1cccc(Cl)c1C)c(C)n2O 138311774 CLHSKWNXWWDSJM-UHFFFAOYSA-O 444.851 2.853 0 1 IFAF C[C@H]1COCCN1c1nc(N2CCOC[C@H]2C)nc2[nH]c(-c3cccc4[nH]ccc34)nc12 143925084 BYPBFDASESWSQG-LSDHHAIUSA-N 433.516 2.951 0 1 IFAF C[C@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc(-c3cccc4[nH]ccc34)[nH]c2n1 143969400 BYPBFDASESWSQG-CABCVRRESA-N 433.516 2.951 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3ccccc3F)ccc2N)c1N1CC[C@@H](N)[C@H](F)CC1 209924467 QSIQZITVOIMBTL-HZPDHXFCSA-N 441.486 2.721 0 1 IFAF CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4c(C)noc4C)cc3)N(CC)[C@@](C)(C(=O)O)[C@H]2C1=O 299821586 LACNPMHTNKNMLJ-RTXPOLOASA-N 425.485 2.799 0 1 IFAF CN(C)S(=O)(=O)c1cccc2nc(CN(C[C@@H]3CCCO3)C(=O)OC(C)(C)C)[nH]c12 587197083 HZENWWGXZULQGE-AWEZNQCLSA-N 438.550 2.729 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@](/C=C2\NCCNC2=O)(c2ccccc2)N1 587796630 QPHSGCNGFJIEAO-ARVQSMAPSA-N 430.321 2.969 0 1 IFAF COC(=O)C[C@H]1C(=O)N(Cc2cccs2)C=C[C@]12NCCc1c(C(=O)O)cccc12 963131240 MOWORVDKDMIOCA-PGRDOPGGSA-N 426.494 2.523 0 1 IFAF COc1cc2c(cc1OC)C1(CCOCC1)CN[C@@H]2c1ccc(S(C)(=O)=O)c(F)c1 963195216 YVCBFDFFPIGWFH-OAQYLSRUSA-N 435.517 2.987 0 1 IFAF Cn1nncc1-c1cnc(N)c(-c2ccc(C(=O)N[C@H](CO)c3ccccc3)c(F)c2)c1 1772588019 KOPNPBSJHOPQST-HXUWFJFHSA-N 432.459 2.729 0 1 IFAF COCc1nnc(N2C[C@H]3CN(c4ccc(F)cc4Cl)C[C@@H]32)n1-c1ccc(OC)nc1 1857619861 UXHGNTYDRGSPRL-ACJLOTCBSA-N 444.898 2.935 0 1 IFAF Cc1nc(C)c(CNCC2(COc3ccc(C(F)(F)F)cn3)C[C@H](O)[C@@H](O)C2)s1 2356301674 UKSFKGMQVQDSIV-GJZGRUSLSA-N 431.480 2.844 0 1 IFAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNC(=O)c3cccnc3)C=C2C)CC1 2356378303 FIKRJTQMTRAVLO-ZRBLBEILSA-N 440.588 2.747 0 1 IFAF CC1=C[C@@H]2C=C(C)[C@H](C)[C@@H]3[C@H](CC(C)C)NC(=O)[C@]23OC(=O)C=C[C@@H](O)C[C@H](CO)C1 2356384415 IXONDWQZWWLZDF-ZDZIPLBLSA-N 431.573 2.907 0 1 IFAF CC(=O)Nc1ccc(C(=O)N2CCOC[C@@H]2c2cc(C(=O)NCc3ccccc3)no2)cc1 61902332 PDEXQWNTYZKUTA-OAQYLSRUSA-N 448.479 2.777 0 3 IFAF COc1ccc(S(=O)(=O)N2C[C@@H]3ON=C(c4c(F)cccc4Cl)[C@H]3C2)cc1OC 263590344 SGGJKRBJSPIAJJ-SJCJKPOMSA-N 440.880 2.920 0 3 IFAF O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1c(F)cc(F)cc1Br 4034517 LQBMWPZVAKYIIZ-NWQDQBDJSA-N 425.229 2.863 0 1 IFAF C#CCNC(=O)C[C@@H]1c2nc(NCCCC)sc2C[C@H]2[C@]1(C)CC[C@H](O)[C@@]2(C)CO 36361872 KTGMPEGFTUWJMH-IPEZAISWSA-N 433.618 2.910 0 1 IFAF biogenic Cc1ccc(N2CCOCC2)cc1N1CCN(Cc2ccc(F)cc2Cl)C(=O)C1=O 95565596 ZZLYBJFKZHPQNS-UHFFFAOYSA-N 431.895 3.000 0 1 IFAF Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 95709746 VYOSUMRPPPYIFL-SVMVAKDDSA-N 432.586 2.992 0 1 IFAF O=C1CN(S(=O)(=O)c2ccccc2)C[C@H]2[C@@H](c3ccc(C4=CCCC4)cc3)[C@H](CO)N12 95797889 BHEGRATUMOHSRD-WPFOTENUSA-N 438.549 2.614 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)CCC(F)(F)F)ccc2O[C@@H]1CN(C)C 95854734 MWCQOQYATDENRI-PMUMKWKESA-N 445.482 2.749 0 1 IFAF O=C(Cc1ccccn1)N1CCCCN2[C@@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 95875196 HHLDRMSRJWVWNH-JAXLGGSGSA-N 444.373 2.838 0 1 IFAF CN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCCCC1 95878960 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586944523 UKANPNMBHXEGAD-UHFFFAOYSA-N 426.523 2.911 0 1 IFAF CCOC(=O)C[C@@]1(c2ccc(S(=O)(=O)N(C)C)cc2)NCCc2c1sc(C)c2C 963005298 DTILWHWDNKRSKB-NRFANRHFSA-N 436.599 2.958 0 1 IFAF O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)N1Cc2ccncc2C1 1772597835 RKFVCFXKZVKYOV-UHFFFAOYSA-N 430.436 2.813 0 1 IFAF CN(C)CCCNC(=O)Cc1cc(-c2ccc(C(=N)N)cc2)oc1-c1ccc(C(=N)N)cc1 1772626653 MKWLIDJSXXAKIC-UHFFFAOYSA-N 446.555 2.792 0 1 IFAF CC(=O)O[C@@]1(C)[C@H]2CC(=O)[C@@H]3[C@@H](C)C(=CC(=O)OCCN(C)C)CC[C@H]3[C@@]2(C)CC[C@H]1O 2356381683 VSOOIUBBPUOYRM-VRYWTBNBSA-N 449.588 2.752 0 1 IFAF CC(=O)n1cc([C@@H]2C=C(C(=O)N3CCOCC3)O[C@H](OCCCCO)C2)c2ccccc21 13118605 LWYKIPOADRWCHO-JPYJTQIMSA-N 442.512 2.663 0 3 IFAF COc1ccc([C@H]2[C@H](C(=O)N3CCCN(C)CC3)CC(=O)N2c2ccc(OC)cc2)cc1 263590390 XNKKBRRTPVBLSJ-VWNXMTODSA-N 437.540 2.962 0 3 IFAF c1cc2[nH]c(CCCCc3nc4ccc(C5=NCCN5)cc4[nH]3)nc2cc1C1=NCCN1 1541647 HSOKEDVIVDSCPU-UHFFFAOYSA-N 426.528 2.704 0 1 IFAF CCc1c(CC(N)=O)c2cc(OCCCS(=O)(=O)O)ccc2n1Cc1ccccc1 13446004 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OCc1cc([C@@H](O)CN[C@H]2Cc3ccc(NC[C@@H](O)c4ccccc4)cc3C2)ccc1O 73224087 XLLFIZZCSSXWLL-DMDYGQEQSA-N 434.536 2.820 0 1 IFAF CCN1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)c3ccno3)cc2OC[C@H]1C 95693806 WQVSSCVNJCJDQA-WHSLLNHNSA-N 444.532 2.753 0 1 IFAF Cc1nc(N2C[C@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)nc(C)c1Cl 116823384 SJRWBJIHRZDIPO-GASCZTMLSA-N 441.898 2.675 0 1 IFAF CN1C[C@H]2CN(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)C[C@@H]2C1 169703611 ZWDXVXXJCSEOJC-CUVVAGTFSA-N 425.536 2.612 0 1 IFAF O=C(NCc1ncc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1 205974198 UCRGOXGPKBPHMA-UHFFFAOYSA-N 430.392 2.659 0 1 IFAF CNCCn1cc(-c2ccc(F)c(C)c2)nc1C1CCN(c2ncnc(N)c2C#N)CC1 219095707 LDOJECIQNJBVHE-UHFFFAOYSA-N 434.523 2.845 0 1 IFAF CCCCNC(=O)N1CCC2(CC1)OC[C@@H](CN1CCN(c3ccccc3OC)CC1)O2 299838237 TXHNBTNTYPCQQT-HXUWFJFHSA-N 446.592 2.534 0 1 IFAF Cc1c(I)cnn1[C@H](C)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587183124 VRYCKYHCHFBTPM-MRVPVSSYSA-N 432.243 2.528 0 1 IFAF C[C@H]1COCCN1c1nc(N2CCOC[C@H]2C)c2nc(-c3cccc(O)c3)sc2n1 1857534686 LMQLLTCGLMHNRO-KGLIPLIRSA-N 427.530 2.909 0 1 IFAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc4c(c3O[C@H]1CO2)C[C@H](C(C)C)O4 2356383720 WEDTXCQVXPRMLF-NTDBCUBYSA-N 428.437 2.593 0 1 IFAF CC(C)(C)C(=O)N1CC[C@H](CC(=O)O)[C@@H](CCN2C[C@@H]3C[C@H](C2)Cn2c3cccc2=O)C1 2356616528 ZYGHNSDRCDTANY-ZRNYENFQSA-N 443.588 2.643 0 1 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)CCc1cccs1 61906190 HVECBXKZFABILS-SFHVURJKSA-N 426.947 2.830 0 3 IFAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2ccc[n+](C)c2)cc1 13443063 VDWLLTYWDMMTPR-UZUQRXQVSA-O 445.543 2.612 0 1 IFAF CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@H]4O[C@H](C[C@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31 58549887 UPNPHDYOBCYLCB-SHZCEYFWSA-N 438.561 2.746 0 1 IFAF CC(C)OC(=O)N1CCC(COc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CC1 59068231 POCVWVURFWNCKU-UHFFFAOYSA-N 448.541 2.877 0 1 IFAF C/C=C(/C)C(=O)O[C@@H]1Cc2c(c(CCCO)c3oc(CO)cc(=O)c3c2O)OC1(C)C 85595318 GCLQXXGBZMGWAO-OMLDUKLJSA-N 432.469 2.507 0 1 IFAF biogenic,in-vitro O=C(c1cccnc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2Cc1ccc2c(c1)OCO2 95894634 QWGDRFXXSCWPEX-YZUZCNPQSA-N 429.476 2.800 0 1 IFAF Cc1ccc([C@H]2[C@H](C(=O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)o1 169687502 HSKGUEJSGRAFPA-RTWAWAEBSA-N 434.496 2.595 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3[C@H]3C=C[C@H]32)CC1 194943979 SPQLZFKUEFXYHP-QFNYRDOESA-N 447.579 2.817 0 1 IFAF COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(N4CCC5(CCNC5=O)CC4)ncn3)c2c1 221131151 MZKJODNRNDSCEF-HNNXBMFYSA-N 436.516 2.540 0 1 IFAF Cc1cccc2c1[C@@]1(C=C(C(=O)O)OC(=O)C1)N(C(=O)OC(C)(C)C)[C@@H](CC(=O)O)C2 963831748 INLYDFIVLGWXHX-PEBXRYMYSA-N 431.441 2.742 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCCC[C@@H]2C(=O)Nc2cccc(S(C)(=O)=O)c2)cc1 12829710 PDZDGTKJZAFEMW-LJQANCHMSA-N 436.555 2.580 0 3 IFAF Cc1nc(C(=O)O)nc2c1CCC(=O)N2Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 13444043 XEFVTGUJJUZLJM-UHFFFAOYSA-N 441.451 2.810 0 1 IFAF COc1cc2nc(N3CCN(c4ccccc4)CC3)nc(NCCN(C)C)c2cc1OC 36426003 NRDOWTUUBQCUMC-UHFFFAOYSA-N 436.560 2.947 0 1 IFAF investigational O=C(O)[C@]1(NS(=O)(=O)c2ccc(-n3cc(Cl)cn3)s2)C[C@@H]1Cc1ccccc1 49013679 BPEUMBJORJBHOS-UGSOOPFHSA-N 437.930 2.952 0 1 IFAF CN(C)C(C)(C)COC(=O)[C@@H]1CCCN(C(=O)c2coc(-c3ccc4c(c3)OCO4)n2)C1 82081514 VZJUSHAXBVZSJJ-MRXNPFEDSA-N 443.500 2.806 0 1 IFAF O=C(NCCC1CC1)c1ccc(N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)nn1 95594259 RCVPUPWQGZXUEJ-UHFFFAOYSA-N 437.422 2.581 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21 95889036 WYZUIPGVVUKYGY-XKGZKEIXSA-N 442.443 2.933 0 1 IFAF O=C(C1CCCC1)N1[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)c3ccccc3[C@@H]2[C@@H]1CO 95893544 GZHONRAMIWCODT-FSSWDIPSSA-N 444.528 2.880 0 1 IFAF O=C(NO)[C@@H]1CCCN1C(=O)c1ccc(C#Cc2ccc(CN3CCSCC3)cc2)cc1 98214374 CBIQJLKZPYDEDQ-QHCPKHFHSA-N 449.576 2.745 0 1 IFAF Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@@H]5CC6C[C@@H]4CC(O)(C6)C5)n3)c2)cn1 101503403 KADWYJUBGMHRCN-DOLKSLRESA-N 444.539 2.796 0 1 IFAF CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1ccccc1C)C(=O)N1CCOCC1 136322711 GYZHYKJUXAMPQC-MRXNPFEDSA-N 426.546 2.696 0 1 IFAF CCCCOC(=O)N[C@H](Cc1ccccc1)C(=O)C[C@H](C)C(=O)N1CCC[C@H]1C(=O)O 148368897 SJZSCNBOYIWMHJ-UHOSZYNNSA-N 432.517 2.795 0 1 IFAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41/C=C/C=C/C=C/CO 169325732 YLAGUKSDJBZKIZ-PYELWBKUSA-N 439.508 2.560 0 1 IFAF O=C1N=Nc2nc(CN3CCCN(S(=O)(=O)c4ccccc4)CC3)nc3cccc1c23 169710164 SKMIAJFEENHGQN-UHFFFAOYSA-N 436.497 2.764 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1CC[C@H](N)COC1 205658257 IJXIPDKSUBPBHB-MNOVXSKESA-N 448.499 2.878 0 1 IFAF O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(-c3cncnc3)ccc1-2 219826170 XFIMSUZLQKFQIK-GOSISDBHSA-N 441.447 2.537 0 1 IFAF NC1=N[C@@]2(CO1)c1cc(-c3cccnc3F)ccc1Oc1ncc(N3CCOCC3)cc12 223846640 PQIYMULTKYMCAI-QHCPKHFHSA-N 433.443 2.814 0 1 IFAF Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(CCc3ccccc3)CC2)c(=O)c1=O 299850657 COTIEJKCWSNEFH-UHFFFAOYSA-N 443.525 2.537 0 1 IFAF 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CS(=O)(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2cccc(F)c2[nH]1 586934406 APPRZBZKWFYRBZ-HNNXBMFYSA-N 445.925 2.810 0 1 IFAF C[C@@H](F)[C@@H](N)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587125627 SVPSBAAVGDGTRA-QMTHXVAHSA-N 435.442 2.844 0 1 IFAF CCOC(=O)Cn1cc([C@@]2(C)Oc3cc(O)ccc3C(=O)[C@H]2c2ccc(F)cc2)nn1 587344172 WDFXFXVMABBRNN-IFMALSPDSA-N 425.416 2.960 0 1 IFAF COc1cc2c3c(c1)O[C@H](c1ccc(OCCN4CCOCC4)c(OC)c1)[C@@H](C2)C3=O 587441287 FPYCWGOHNKESJI-MHECFPHRSA-N 425.481 2.904 0 1 IFAF Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=S)n1ncc2ccc(Cl)cc2c1=O 587655225 XIZBTWJUJONDAE-UHFFFAOYSA-N 436.946 2.854 0 1 IFAF CN(C)c1ncc(-c2ccccc2[C@H]2CCCN(S(=O)(=O)Nc3ncns3)C2)cn1 1772597810 PJIZVILOIRDNOD-AWEZNQCLSA-N 445.574 2.597 0 1 IFAF O=C(Nc1ccc(CN2CCNCC2)cc1)c1n[nH]cc1Nc1ncnc2sccc12 1772645099 JGWMRHPAGIJSBO-UHFFFAOYSA-N 434.529 2.816 0 1 IFAF Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(=O)Nc3cn(C)nc3C(N)=O)cc2)n[nH]1 1857552762 WKKFDAKDVQTOTA-IAGOWNOFSA-N 434.500 2.845 0 1 IFAF CS(=O)(=O)N(C[C@@H](O)Cn1c2ccccc2c2ccccc21)C[C@H]1C[C@H]2CC[C@H]1O2 1857772757 KQJHOGVBIPBCFS-YTSMVRMISA-N 428.554 2.985 0 1 IFAF CC[C@H](O)[C@@H]1[C@H]2CC[C@@H]3CC=C4OC(=C5OC(=O)C(CO)=C5OC)[C@H](C)[C@H]4[C@@H](CC2)N13 2356294224 ARCIERUQFYHBPC-YDBLBQODSA-N 431.529 2.600 0 1 IFAF O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@H](NC(=O)c3ccccn3)CO[C@@H]12 2356321541 YOIZDNXZSZFKJU-VQHPVUNQSA-N 437.374 2.614 0 1 IFAF CCOC(=O)N1CCN(c2nc3ccc(C(=O)c4ccccc4)cc3n3cnnc23)CC1 9561207 JTFBGDSOACOMDB-UHFFFAOYSA-N 430.468 2.787 0 3 IFAF COC(=O)[C@@]12CCCN1[C@H](c1ccc(-c3ccc(OC)cc3)cc1)[C@@H]1C(=O)N(C)C(=O)[C@@H]12 36386461 FFFABAHKQXUTKY-YCFYUYSTSA-N 434.492 2.656 0 3 IFAF Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@@](C)(C(=O)NS(=O)(=O)C2CC2)C1 61895834 LUFWRHGPXVNRLB-OAQYLSRUSA-N 431.514 2.501 0 3 IFAF CC[C@@H](c1nnnn1Cc1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72136819 MBROEKYLYYCEBX-NRFANRHFSA-N 431.544 2.601 0 3 IFAF CCN(C[C@@H]1CCCO1)C(=O)C[C@@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O 12247005 PZFRPNZXSZVABS-OFVILXPXSA-N 435.524 2.696 0 1 IFAF COc1ccc(CCCN2C(=O)N(NS(C)(=O)=O)C[C@@H]2c2ccc(OC)cc2)cc1 45319834 CZGKLRUJJXPRFH-HXUWFJFHSA-N 433.530 2.580 0 1 IFAF O=C(CN1CCCC1)Nc1ccc(C(O)c2ccc(NC(=O)CN3CCCC3)cc2)cc1 66078165 PQLOLILBGBTMRB-UHFFFAOYSA-N 436.556 2.837 0 1 IFAF CN1CCN(CC(=O)N[C@@]2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)ccc32)CC1 95552038 UVEJEVSQFOAZAP-OAQYLSRUSA-N 433.339 2.553 0 1 IFAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)Nc1ccc(C(F)(F)F)cc1 95663536 OXZQWOWZCAUFPZ-GVDBMIGSSA-N 429.439 2.652 0 1 IFAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@@H]1C 95679807 CSNNSJDFQTXECX-VWKPWSFCSA-N 445.560 2.778 0 1 IFAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@H]2C1 95869598 XMSICXCHANIYBI-ZHALLVOQSA-N 448.292 2.791 0 1 IFAF O=C(Cc1ccccc1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2S(=O)(=O)c1ccccc1 95894738 JVDZBXYYJOYVHG-OYRHQHFDSA-N 448.544 2.794 0 1 IFAF CCc1nc(C)cn2nc(-c3cc(=O)n4cc(N5CCN6CCC[C@@H]6C5)ccc4n3)cc12 148491883 SDQMYUZJMTUUDF-QGZVFWFLSA-N 429.528 2.559 0 1 IFAF O=C(Nc1ccc(C2CCN(C(=O)[C@H]3COCCO3)CC2)cc1)N1Cc2ccncc2C1 167485602 ZYFDLNRJTVFXCT-JOCHJYFZSA-N 436.512 2.751 0 1 IFAF CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)ncc21 220394904 ILCCYGSGXUULKR-UHFFFAOYSA-N 430.917 2.708 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)[C@H](C)O)cc1 586935645 FQGCXVKOOKGAQM-QFYYESIMSA-N 445.419 2.871 0 1 IFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c5c(ccc4[nH]3)CCCC5)cc2)CC1 586956430 AGFHMIMXULLEDV-UHFFFAOYSA-N 438.553 2.962 0 1 IFAF CC(=O)N1CCN(S(=O)(=O)c2ccc(-c3nc4c(ccc5nc(C)ccc54)[nH]3)cc2)CC1 586956709 GKJFABMKEBDJSM-UHFFFAOYSA-N 449.536 2.939 0 1 IFAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4ncc[nH]c-4n2)cn3C2CC2)CC1 587173364 YXXFIDZDSYTXDT-UHFFFAOYSA-N 433.491 2.902 0 1 IFAF CCn1ccc([C@@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587767434 YYYFKWZMADXVOD-JEOXALJRSA-N 438.297 2.715 0 1 IFAF CCOC(=O)[C@@]1(CC(=O)c2c(F)cccc2F)NCCc2ccc(C(=O)N(C)C)cc21 962927178 DXXUIBISJNPIEC-QHCPKHFHSA-N 430.451 2.844 0 1 IFAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@H](c2ccc(S(=O)(=O)N3CCCC3)cc2)N1 963226233 DOLOHRCFJQZPAR-FGZHOGPDSA-N 437.521 2.708 0 1 IFAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@]2(N1)C(=O)Nc1c(F)cc(Br)cc12 963227014 LRKZLHNVRSYQSN-OXJNMPFZSA-N 442.244 2.931 0 1 IFAF Cc1nc2c(OCc3c(F)cccc3F)cccn2c1C(=O)N[C@H](CO)c1cnn(C)c1 1772606020 KTQODTACTQBGEI-GOSISDBHSA-N 441.438 2.697 0 1 IFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2noc(-c3cccs3)n2)[C@H]1NC(C)=O 1857598673 ZKKWZWBKXKPLBC-FRQCXROJSA-N 448.545 2.750 0 1 IFAF CC(=O)O[C@@H]1C[C@](C)(O)C[C@H](OC(=O)c2ccc(O)cc2)[C@H]2[C@@](O)(C(C)C)C=C[C@]21C 2356505197 VTKBDVQNTLNDPD-BZRZIXHKSA-N 432.513 2.974 0 1 IFAF COc1cc([C@@H]2[C@@H](O)N(C)C(=O)[C@@]23CCC=N3)c(Br)cc1Br 13312497 BYQNGGZSSNMKGE-UMVBOHGHSA-N 432.112 2.698 0 1 IFAF biogenic CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21 95891687 WRKYVIHZIFPYOT-XKGZKEIXSA-N 442.443 2.933 0 1 IFAF O=C(C1CCCC1)N1[C@H](CO)[C@@H]2c3ccccc3N(S(=O)(=O)c3ccc(F)cc3)C[C@@H]21 95893545 GZHONRAMIWCODT-BHDDXSALSA-N 444.528 2.880 0 1 IFAF COc1cc(NS(=O)(=O)c2cccc(Cl)c2Cl)c(S(N)(=O)=O)cc1F 146430915 KGGGSYTXBBEDQA-UHFFFAOYSA-N 429.278 2.589 0 1 IFAF O=C(N[C@H](CO)c1ccc2c(c1)OCO2)c1ccc(NC(=O)N2Cc3ccncc3C2)cc1 167106093 MHGFKZRZOZKBOW-HXUWFJFHSA-N 446.463 2.821 0 1 IFAF CNS(=O)(=O)c1ccc(CCc2nc3cccc(I)c3[nH]2)cc1 586947454 ZEDDGSBGFFGZOU-UHFFFAOYSA-N 441.294 2.861 0 1 IFAF CCOc1ccccc1[C@](N)(c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1)C(F)(F)F 587091934 JGSMWGJUXRTGDO-SFHVURJKSA-N 442.463 2.977 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21 587407742 DSAWODVDHGPDKY-UPVQGACJSA-N 449.415 2.963 0 1 IFAF Cc1cc(C(N)=O)c(-c2cccc(OC(=O)NCCN3CCN(c4ccccc4)CC3)c2)[nH]1 1857550732 QZUKFTRCZFYKET-UHFFFAOYSA-N 447.539 3.000 0 1 IFAF CCOC(=O)/C=C/c1cc(NS(=O)(=O)c2cccs2)c2c(c1OC)OCCO2 1857656401 PKVCRBABAAHTTR-VOTSOKGWSA-N 425.484 2.905 0 1 IFAF N=C(N)c1ccc(O)c(Oc2cc(C(=O)O)cc(Oc3cccc(C4=NCCN4)c3)n2)c1 12355224 KDDSLUYCOZXRQI-UHFFFAOYSA-N 433.424 2.704 0 1 IFAF C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CSCC(=O)O 12873871 BISACJKFFWCVNW-GUXYEKNBSA-N 436.570 2.607 0 1 IFAF biogenic O=C(O)c1c[nH]c2ccc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)cc2c1=O 34858231 YBIPPIZCOUBLSB-UHFFFAOYSA-N 426.494 2.870 0 1 IFAF CO[C@H]1[C@@H](C(=O)c2cn3cc(C(=O)c4ccccc4)nc3s2)O[C@@H]2OC(C)(C)O[C@@H]21 66102346 WJDXEQOMEPMVIS-FCGDIQPGSA-N 428.466 2.701 0 1 IFAF O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@H](c3ccccc3C(F)(F)F)[C@@H]12 95584824 VDQVWCNZXOPOSI-NXEZZACHSA-N 427.389 2.670 0 1 IFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95703353 XIEDEXDZGNQBHW-QYWGDWMGSA-N 443.519 2.976 0 1 IFAF COc1ccc([C@H]2c3ccccc3Oc3ncn(CCN4CCOCC4)c(=N)c32)cc1OC 102668614 UNJLIMGFIHJHSR-QFIPXVFZSA-N 448.523 2.998 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1C[C@H](N)CCO1 205644973 SFIDXKZRNIJEDQ-RNCFNFMXSA-N 434.472 2.835 0 1 IFAF COC[C@@H](NC(=O)N1CC(=O)Nc2cc(OC)cnc21)c1ccc(OC(F)(F)F)cc1 205707889 BEQCCXANGRRZOT-OAHLLOKOSA-N 440.378 2.845 0 1 IFAF C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#N)c2c(=O)n1-c1ccccc1 219866406 WZMBWMCGMCGGMW-HNNXBMFYSA-N 449.474 2.978 0 1 IFAF CC(C)(C)OC(=O)N1CCC(CC#N)(n2cc(C(N)=O)c(Nc3cc(F)ccn3)n2)CC1 220987581 VBPDRKWOAOWMNX-UHFFFAOYSA-N 443.483 2.900 0 1 IFAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4[nH]c(Cl)nc(C(F)(F)F)c-4n3)c2N)C1 586955932 WGQWVSUPDKIFAN-UHFFFAOYSA-N 446.842 2.544 0 1 IFAF NS(=O)(=O)c1cccc2nc(/C=C/c3cc(Br)c4c(c3)OCCO4)[nH]c12 587000576 HZYKHPUCCMDXRT-SNAWJCMRSA-N 436.287 2.914 0 1 IFAF COc1cc2c3c(c1)O[C@@H](c1cccc(OC)c1OCCN1CCN(C)CC1)[C@@H](C2)C3=O 587443068 KRAUVNURTCXXAJ-CYFREDJKSA-N 438.524 2.819 0 1 IFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@]13N[C@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c13)N2C 963173527 LOGSNWMNOAAJAH-UHLNSWRDSA-N 446.853 2.809 0 1 IFAF CC(C)[C@@]1(O)C[C@@H](C)[C@@H]2[C@H]1C(=O)[C@H]1[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C 2356791082 GJUBYLVVMLVGFI-UIDLAJFXSA-N 434.617 2.780 0 1 IFAF O=C1CCC/C=C\C[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2CO1 33413084 HPBDTHQQVNSAAJ-FJAFWSFVSA-N 442.556 2.678 0 3 IFAF COCCNC(=O)c1ccccc1N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 2111511 HJTJOWBYWOPWEW-XMMPIXPASA-N 432.480 2.784 0 1 IFAF biogenic O=C1[C@H]2[C@H]3C=C[C@H](CCC3)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 34224147 JWYMJWDIWFHMKV-BTYSMDAFSA-N 443.979 2.620 0 1 IFAF C#Cc1cccc(N2C(=O)c3ccccc3[C@]2(O)c2ccc3[nH]/c(=N\C(=O)OC)[nH]c3c2)c1 35861631 YUNGGCFGLSXIDG-RUZDIDTESA-N 438.443 2.998 0 1 IFAF Cc1ccc(-c2nc(C(=O)N[C@@H](Cc3ccccc3)C(=O)N3CCCNCC3)co2)cc1 82069086 CJMLYMGSNULXAB-NRFANRHFSA-N 432.524 2.813 0 1 IFAF NC(=O)c1ccc2c(c1)nc(Nc1cccc(Br)c1)n2CCN1CCOCC1 82191468 AHLKLAVMRBXFID-UHFFFAOYSA-N 444.333 2.974 0 1 IFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1Cc1cccnc1 95795557 LIWYOOJPIYSMRO-YXPKMTABSA-N 435.524 2.538 0 1 IFAF CN1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCCCC1 95880070 JJDPMRCTXDMJHR-KEIPIJCRSA-N 433.552 2.625 0 1 IFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1 95886902 JOEKHTNVWLEBBB-CBPXPLCBSA-N 438.515 2.523 0 1 IFAF O=C(NCCN1CCN(c2ccccc2)CC1)c1ccc2[nH]c(=O)c3c(c2c1)CCSC3 103174371 CXUZVHGEPSQTHB-UHFFFAOYSA-N 448.592 2.869 0 1 IFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4CC3C4)n2)cc1OC(F)(F)F 221231276 QTFCSZIGGZTAEY-FFKWVLBGSA-N 434.422 2.596 0 1 IFAF N[C@@H](Cc1c[nH]c2cc(Br)ccc12)c1nc2cccc(S(N)(=O)=O)c2[nH]1 587000323 IMOZAMZYHSOKQG-LBPRGKRZSA-N 434.319 2.697 0 1 IFAF CCOC(=O)[C@H](OC(=O)c1cnn(C)c1)[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3 587517145 HTEZONCZCCAPCC-REWPJTCUSA-N 426.469 2.812 0 1 IFAF CCOC(=O)[C@]1(c2csc(NC=O)n2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587613384 ONDVNAAZCXUNIX-HRAATJIYSA-N 440.433 2.837 0 1 IFAF C/C=C/C(=O)N1CC[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)C1 621431443 HZWQYOYMOUWANV-AZCDZCEPSA-N 435.524 2.817 0 1 IFAF CC(C)(C)OC(=O)NC[C@](C)(CN)CNc1ccnc(O)c1-c1nc2c([nH]1)CCCC2 653729614 WEXWTZIIOYMJEG-JOCHJYFZSA-N 430.553 2.958 0 1 IFAF CS(=O)(=O)c1ccc2[nH]c(NC(=O)CCN3C(=O)c4ccccc4C3=O)[s+]c2c1 4074930 HLMZQWXZNKYRMB-UHFFFAOYSA-O 430.487 2.539 0 1 IFAF CCCCSc1ncnc2c1c(I)cn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O 13809473 LQQNUTDNTDAZFF-PMXXHBEXSA-N 449.314 2.567 0 1 IFAF CCC(=O)N1CCc2cc(S(=O)(=O)N[C@H](CC(C)C)C(=O)N3CCC(C)CC3)ccc21 20234463 WYNDDZBIOVKJMK-HXUWFJFHSA-N 449.617 2.937 0 1 IFAF COCCN1CC(=O)N2[C@@H](c3ccc(OC)c(OC)c3)c3[nH]c4ccccc4c3C[C@@H]2C1=O 26771865 XLFXKEORUZCZNB-DVECYGJZSA-N 449.507 2.516 0 1 IFAF biogenic CC(=O)SCC(=O)Oc1ccccc1CC[C@H]1SCCN1C(=O)CSC(C)=O 27562033 RYXUXKHCXWOTCG-GOSISDBHSA-N 441.596 2.986 0 1 IFAF C[C@@H](n1cnc2cc(F)c(F)cc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 29554354 LYXHGZQLQDNXFE-BIBXISHDSA-N 433.365 2.693 0 1 IFAF NCCOC(=O)CNC(=O)c1coc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1 82072184 VVCSHOSYAAMGBV-UHFFFAOYSA-N 425.285 2.611 0 1 IFAF COCCNC(=O)c1cnc(NC2CCCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144651 VOPXZUKOTVFMIQ-UHFFFAOYSA-N 430.505 2.900 0 1 IFAF COc1cc2nc(N3CCN(C(=O)/C=C/c4cccs4)CC3)nc(N)c2cc1OC 84556476 BJTHMMCQUGEFRT-AATRIKPKSA-N 425.514 2.653 0 1 IFAF CC(=O)O[C@@H]1C[C@H]2[C@H](O)[C@@]3(OC2(C)C)[C@](C)(O)CC[C@@H](OC(=O)c2ccccc2)[C@]13C 85931009 HUZOIBMLVDVMHU-YWCKQUOESA-N 432.513 2.623 0 1 IFAF biogenic CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NCCC)cc3C(=O)N2C)O1 95797147 FHNKDEASBVFABM-POAQFYNOSA-N 446.548 2.515 0 1 IFAF COc1ccc(-c2ccc([C@@H]3[C@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)cc1 95866047 SZPSDRUEQWIWAP-LSQMVHIFSA-N 443.503 2.569 0 1 IFAF CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)ccc1O[C@H]1CCOC[C@@H]12 103253355 QERRFQSEWKUWKZ-ZJBJCVSYSA-N 429.423 2.735 0 1 IFAF O=C1CN(c2ccc(Nc3ncc4c5ccncc5n(C5CCCC5)c4n3)nn2)CCN1 169706702 XDGNEIMPIITHEA-UHFFFAOYSA-N 429.488 2.564 0 1 IFAF NC[C@@H](Nc1nccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1 261170117 STZHVHMQXOAZDZ-QWFCFKBJSA-N 443.559 2.980 0 1 IFAF COC[C@H](C)N(C)c1ncnc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1F 261186753 XSDYBHVUCVNCGJ-TWOQFEAHSA-N 445.539 2.942 0 1 IFAF O=C1NC(=O)C(c2nnc3ccccn23)=C1c1cn(CCCn2ccnc2)c2ccccc12 299857616 NZUGICSWQHCQAO-UHFFFAOYSA-N 437.463 2.538 0 1 IFAF O=S(=O)(NCc1nc2ccc(Br)c(F)c2[nH]1)c1ccc2c(c1)OCCO2 586941780 OBRFJZVYVCRJCS-UHFFFAOYSA-N 442.266 2.714 0 1 IFAF O=C(CNC(=O)OCc1ccccc1)NCc1nc2ccc(Br)c(O)c2[nH]1 587227806 YJGJHMPWKPWYJP-UHFFFAOYSA-N 433.262 2.574 0 1 IFAF COc1cc2c3c(c1)O[C@H](c1ccc(OCCN4CCN(C)CC4)c(OC)c1)[C@@H](C2)C3=O 587444890 SBEJDHHYQAARPG-UQBPGWFLSA-N 438.524 2.819 0 1 IFAF O=C(C1CCN(S(=O)(=O)c2ccccc2)CC1)n1ncc2ccc(Cl)cc2c1=O 587654092 HUJAIDXHJHLVAT-UHFFFAOYSA-N 431.901 2.791 0 1 IFAF CCC(=O)Nc1ccc(N=c2[nH]c(=Nc3ccccc3C(N)=O)c3cc[nH]c3[nH]2)c(OC)c1 1857550779 KAXUPURMNRNUOG-UHFFFAOYSA-N 445.483 2.745 0 1 IFAF O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1S(=O)(=O)c1ccc(Br)cc1 1857613582 QXTJZNAZDOIECQ-GOSISDBHSA-N 435.299 2.921 0 1 IFAF N=c1nc(N2CCC(N3C[C@@H]4CCCCN4C[C@@H]3Cc3ccc(Cl)cc3)CC2)[nH][nH]1 1857646743 HIXGFOCSHKKYLP-PMACEKPBSA-N 430.000 2.621 0 1 IFAF NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1 1857745754 IUXSJCVNRIERFU-QHCPKHFHSA-N 449.576 2.903 0 1 IFAF Cc1nn(-c2ccccc2)c(C)c1N(C)C(=O)CNC(=O)Cc1c(C)[nH]c2cccnc12 1857762267 DHWSXZBDHMOZNJ-UHFFFAOYSA-N 430.512 2.996 0 1 IFAF Cc1cccc2c1O[P@](=O)(OC[C@H]1C=C[C@H](n3cnc4c(=O)[nH]c(N)nc43)C1)OC2 26672778 LHGAUFVMLCRJDH-MJHHZFCRSA-N 429.373 2.861 0 1 IFAF CCOC(=O)[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn1Cc1ccccc1 95552595 JZXALBOQZHGVKQ-LJQANCHMSA-N 427.888 2.906 0 1 IFAF O=C(C[C@@H]1C=C[C@H](NC(=O)CC2CC2)[C@@H](CO)O1)NCc1ccc(-c2ccccc2)cc1 95675272 RLBPWNWBWPNMOA-KMDXXIMOSA-N 434.536 2.961 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95846362 GCEGHEORNIPRDN-JLHGSKIFSA-N 440.544 2.699 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21 95892148 FHKFRFOBLHJQGZ-YSVLISHTSA-N 430.482 2.856 0 1 IFAF CN1CCN(CCCNC(=O)[C@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)CC1 104250986 PUNNELMXZWRTLN-FPOVZHCZSA-N 430.936 2.779 0 1 IFAF CC(C)(C)OC(=O)N1C[C@H]2C[C@@H](C1)CN(C(=O)[C@@H]1CCC(=O)N1Cc1ccccc1)C2 653794431 QGURWYFJTBJFAN-ZCNNSNEGSA-N 427.545 2.893 0 1 IFAF CCOC(=O)CCC[C@@]1(C2CCCCC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963226090 XLZOZCJLYDFDGO-AXHZCLLHSA-N 442.560 2.677 0 1 IFAF O=C(N[C@H]1CCN(C[C@H]2CC[C@H](c3nnn4cnc5[nH]ccc5c34)CC2)C1)C(F)(F)F 1772611218 KEVBCHWWBKDFLB-IHRRRGAJSA-N 435.454 2.632 0 1 IFAF COc1ccc(Cl)c(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3C[C@H]2C)c1 1857599536 SSGKZTCZGHFIDC-GFCCVEGCSA-N 426.922 2.886 0 1 IFAF COc1ccc(CN2C(=O)[C@H]3C[C@@H](CN3C(=O)c3cncnc3)Oc3ccccc32)cc1 2356302060 KYPOLNDRSBKDJK-PZJWPPBQSA-N 430.464 2.694 0 1 IFAF CC=C1CN2[C@H]3C[C@@]45c6ccccc6N[C@@]4(O3)[C@@]2(C)C[C@@]1(C)[C@]5(COC(C)=O)C(=O)OC 2356450046 GWCFTTWRZCYZSD-GMSQFYHQSA-N 438.524 2.959 0 1 IFAF CCC[C@H](C(=O)NC1CCCC1)N(Cc1cccs1)C(=O)c1snc(C(N)=O)c1N 4400146 PTXCPCLVLNOEHC-CQSZACIVSA-N 449.602 2.756 0 3 IFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2c(-c3ccccc3)noc2C)C1 61928484 PKKATZQSIRFXBF-NRFANRHFSA-N 433.530 2.748 0 3 IFAF CC(C)CN1C(=O)[C@@]2(CC(=O)N(C)[C@H]2c2ccccc2)c2cc(-n3cc(CO)nn3)ccc21 203470386 BJYXFIUQKPGFAI-ZCYQVOJMSA-N 445.523 2.603 0 3 IFAF COc1ccc([C@@H]2Cc3cc(OC)ccc3N(CCN(C)C)C(=O)[C@H]2OC(C)=O)cc1 13650818 KZFQZROXVIZCGV-GMAHTHKFSA-N 426.513 2.870 0 1 IFAF COC(=O)N[C@@H]1CSCON2CCc3c([nH]c4cc(Br)c(O)cc34)[C@@H]12 15209800 CSGQYPRAGAJCNS-IUODEOHRSA-N 428.308 2.896 0 1 IFAF biogenic COc1cc2nc(N3CCN(C(=O)/C=C/c4ccc(Cl)o4)CC3)nc(N)c2cc1OC 27416472 RSQDSBJRDCMRGF-GQCTYLIASA-N 443.891 2.838 0 1 IFAF COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(O)cc4)CC3)CN(C)[C@@H]1C2 28950373 ZDNPWSSMFWMMEH-YOSAUDMPSA-N 435.568 2.785 0 1 IFAF COc1cc(Nc2nc(N[C@@H](C)c3ncc(F)cn3)nc(N3CCOCC3)c2Cl)[nH]n1 66099925 UXPJEUHRPHLFQP-JTQLQIEISA-N 449.878 2.544 0 1 IFAF C=CC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)OCc3ccccc3)C2)cc1 84738738 PAVNCPWGPWLGKA-GOSISDBHSA-N 429.498 2.501 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO 95675399 BCMJULRZXHZHRC-HKBKIPCKSA-N 441.528 2.993 0 1 IFAF Cc1cc(-n2c(SCC(=O)n3nc(N)cc3C)nc3nncc-3c2O)ccc1Cl 103976906 GVBUZKIVJORKLR-UHFFFAOYSA-N 429.893 2.954 0 1 IFAF C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)nc3n21 147161860 GJDUQWWYWMTDRL-OAHLLOKOSA-N 445.527 2.894 0 1 IFAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C4CC4)nn3)c2)c2cncnc21 169707657 CWRWPYKZKQOOJK-UHFFFAOYSA-N 430.472 2.746 0 1 IFAF C[C@@H]1COCCN1c1nc(N2C[C@H]3COC[C@@H]3C2)nc2nc(-c3cccc4[nH]ccc34)[nH]c12 207247022 RMEKIIKTXNLDHE-PMPSAXMXSA-N 445.527 2.809 0 1 IFAF Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4[C@H]5C[C@H]6C[C@@H]4C[C@@](O)(C6)C5)n3)c2)cn1 263620636 KADWYJUBGMHRCN-MHBHANLBSA-N 444.539 2.796 0 1 IFAF in-vitro O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1 586946282 IUOWYIDBZUGNDK-CYBMUJFWSA-N 437.319 2.845 0 1 IFAF CCn1nccc1[C@]1(CC(=O)C(=O)OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587755896 BJTZFNRWQUNKEA-WYRIXSBYSA-N 438.297 2.715 0 1 IFAF COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1 1857565953 SYUNDQXGLSULAL-UHFFFAOYSA-N 442.946 2.822 0 1 IFAF CCOC(=O)[C@@H](C(=O)c1ccc(OC)cc1)[C@@H](NC(C)=O)c1ccc(OC)c(OC)c1 1857618259 BNDANRUETKGXFE-RTWAWAEBSA-N 429.469 2.952 0 1 IFAF CCOC(=O)C[C@@H]1COCCN1C(=O)c1cc(COc2ccc(F)cc2Cl)on1 12716946 LEICMLIJNVZFNN-CYBMUJFWSA-N 426.828 2.840 0 3 IFAF CN[C@H](C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)Nc1cccc2ccccc12)C(C)C)C(C)C 61925531 ZLKBWOYLJUESSU-MAODMQOUSA-N 426.561 2.668 0 3 IFAF COc1cc2ncnc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)c2cc1OC 13474797 LBXBIZHFHJQNEC-UHFFFAOYSA-N 437.456 2.730 0 1 IFAF OC[C@@H]1O[C@@H](n2cnc3c(NC4CCCCCCCCCCC4)ncnc32)[C@H](O)[C@@H]1O 36272417 JOVCERVYWHVXTF-OSGXGRJZSA-N 433.553 2.523 0 1 IFAF O=C(N[C@@H]1CCCC[C@@H]1O)[C@@H]1C[C@H](OCCCc2ccccc2)CN1C(=O)c1ccco1 82197798 KJKSCJJOBCTAND-LRSLUSHPSA-N 440.540 2.932 0 1 IFAF CCCC(=O)N1CC2(CN(C(=O)NC(C)C)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95868563 MGZUZYXURKRHPT-IBGZPJMESA-N 442.560 2.534 0 1 IFAF CCCN1[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO 95880023 OAFZQWHRTKXGLJ-LGKPFJOYSA-N 439.531 2.554 0 1 IFAF CCO[C@H]1CCCN(S(=O)(=O)CC2CCC(N(C)c3ncnc4[nH]ccc34)CC2)C1 116510048 QBEUWGUQNWOOHV-ABHNRTSZSA-N 435.594 2.784 0 1 IFAF C/C=C1/CN2CC[C@@]34Cc5occc(=O)c5O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14 143737163 RINWKYUPYDFBMH-BCWJYCDBSA-N 446.503 2.625 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)[C@H](C)c2ccc3cc(OC)ccc3c2)C1 299875134 CNMHDVBGDWBYQP-ZQMYSKGWSA-N 442.556 2.847 0 1 IFAF COC(=O)C(C(=O)OC)c1cc(OC)n(-c2cc(C)n(Cc3ccccc3F)n2)c1OC 587945249 LBTLBLDUEXSDGO-UHFFFAOYSA-N 445.447 2.616 0 1 IFAF N=c1nc(N2CC[C@H]2c2nn3ccc(Cl)c3c(=O)n2-c2ccccc2)c(Cl)c[nH]1 1857590074 NLNBVPURMACCHY-AWEZNQCLSA-N 428.283 2.946 0 1 IFAF CC1=C2CC(=O)OC(C)(C)C2=CC[C@@]2(C)[C@@H]1C[C@@]1(C)C(=O)[C@@]3(C)O[C@H]4OC(=O)[C@@]2(C3=O)[C@H]41 2356335222 WMJMZLGVIAIFFR-KIKCKCGRSA-N 440.492 2.817 0 1 IFAF CC[C@H](C)C(=O)O[C@@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)OC)[C@@H]21 2356442849 RWPDTNZREPBAOE-CLDXYQFOSA-N 438.561 2.529 0 1 IFAF CC(=C[C@H](O)[C@@H]1O[C@@H](CCC(Cl)=CCC=C2C=CC(=O)OC2)C[C@@H]1O)CC(=O)O 2356481106 DGTAKKRBSOEYFY-NTLWEQJWSA-N 426.893 2.619 0 1 IFAF CCO[C@]12C[C@@H]3[C@H](CC[C@]4(O)C(C)(C)CC[C@H](OC(C)=O)[C@@]34C)[C@@](C)(O)C1=CC(=O)O2 2356610525 NZODKLNVRDZHSD-MJDPCICMSA-N 436.545 2.872 0 1 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)CCN1C(=O)c1cccc(F)c1 61903662 SIOHRSNHULZOEF-SFHVURJKSA-N 444.406 2.954 0 3 IFAF CNC(=S)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 2491985 DTZXOBRBTZLXMA-SFHVURJKSA-N 435.590 2.604 0 1 IFAF O=C1C[C@@]2(C(=O)N1)c1ccccc1S(=O)(=O)N2Cc1ccc(Oc2ccccc2)cc1 13651440 NTVLBNKXIAKAGK-QHCPKHFHSA-N 434.473 2.925 0 1 IFAF CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)Cc1cccc2ccccc12 27327017 XWPMWIRSEUHFET-LEWJYISDSA-N 439.556 2.513 0 1 IFAF COC[C@H](C)Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C3CCNCC3)n2C)n1 28523531 AWAHXWAWRNHVMD-HNNXBMFYSA-N 440.523 2.821 0 1 IFAF O=C(c1cccc(OCCCNC2=NS(=O)(=O)c3cscc32)c1)N1CCCCC1 29254583 OELAEAGFRMWIPA-UHFFFAOYSA-N 433.555 2.882 0 1 IFAF C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)[C@@H]1C[C@H]1c1ccccc1 72140976 HAIBVYFFPCOBAR-AJSBUHFISA-N 432.568 2.723 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)NC[C@H]1C 95688274 VZUNZOIZJCTHIO-STSQHVNTSA-N 439.556 2.961 0 1 IFAF O=C1N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C23[C@@H]4CC[C@H](C4)C12[C@@H]1CC[C@@H]3C1 100679467 OSVVGECYSBZWFD-RDDGXZLPSA-N 449.599 2.580 0 1 IFAF CCS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1 114106576 RPXOERPNCNMVAU-UHFFFAOYSA-N 439.472 2.678 0 1 IFAF CN(c1ncnc2[nH]ccc12)[C@H]1CC[C@H](CS(=O)(=O)N2CC(c3cccnc3)C2)CC1 117618380 WRMUCSRNTGAMJE-UWUNEBHHSA-N 440.573 2.777 0 1 IFAF O=c1nc(Nc2cccc(C(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c(=O)n1CCO 200521800 GNJMVKXDASLTBV-UHFFFAOYSA-N 440.809 2.861 0 1 IFAF CS(=O)(=O)C1(c2nc(-c3cccc4[nH]ccc34)nc3c2OC[C@@H]2COCCN32)CCC1 218026507 NDYOJOJVRPSYOA-AWEZNQCLSA-N 440.525 2.646 0 1 IFAF N#Cc1cc(-c2ccnc(Nc3ccnc(N4CCOCC4)c3)n2)cnc1N1CC[C@H](F)C1 221004493 NYMUSZKMHTWPPV-SFHVURJKSA-N 446.490 2.934 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@H](Nc1ccc(C(F)(F)F)nn1)C2 226048938 PYCCCPLYOSPXER-BJJXKVORSA-N 429.406 2.934 0 1 IFAF CS(=O)(=O)Oc1cccc(C(=O)Nc2nc3ccccc3n2CCN2CCCC2)c1 299856842 CHHBWTRRCBETDI-UHFFFAOYSA-N 428.514 2.723 0 1 IFAF CN(C)[C@@H]1CCN(c2nc(O)c(-c3ccc4ccccc4n3)c(N[C@@H]3CCCNC3)n2)C1 1772627815 LDLIMBSIGPDUHO-QZTJIDSGSA-N 433.560 2.702 0 1 IFAF CC[C@H](C)C(=O)O[C@@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)OC)[C@H]21 2356442851 RWPDTNZREPBAOE-RPTRJHJESA-N 438.561 2.529 0 1 IFAF O=C(NCc1ccccc1)c1cc([C@@H]2COCCN2C(=O)c2ccc3c(c2)CCO3)on1 61904905 OXUNEASNOJCLRY-FQEVSTJZSA-N 433.464 2.753 0 3 IFAF Cc1nc2cc(CNC(=O)Cn3c(C)cnc(NCCc4ccccc4)c3=O)ccc2[nH]1 13818856 RMOLGGGFOCOFKL-UHFFFAOYSA-N 430.512 2.707 0 1 IFAF COC(=O)C[C@H]([C@@H](C(=O)OCc1ccccc1)[C@@H](C)O)N1C(=O)OC[C@@H]1c1ccccc1 17216246 KETIUJUPFPSRLV-ZEFBCVDJSA-N 441.480 2.852 0 1 IFAF CC1(C)S[C@H]2[C@H](NC(=O)N/C=C/c3ccc(Cl)c(Cl)c3)C(=O)N2[C@H]1C(=O)O 28254091 HZNYOVXGZCDNTN-YCZHAMCGSA-N 430.313 2.779 0 1 IFAF CC(C)(C)OC(=O)N1CCN(c2ccc(OCc3ccc(S(C)(=O)=O)cc3)nn2)CC1 84732517 ZWKMSAHBFLORJJ-UHFFFAOYSA-N 448.545 2.516 0 1 IFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C2=O 95691362 FGFJNWQPGUBCRY-GCKMJXCFSA-N 448.564 2.571 0 1 IFAF CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95885225 YJLZEKXXFSNZLA-QGWWYQLQSA-N 431.360 2.629 0 1 IFAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(COCC(=O)O)no1 118704490 BRTAGOCNEQKYDV-UHFFFAOYSA-N 445.428 2.882 0 1 IFAF Cc1ncsc1CNc1nc(-n2cc(-c3cnccn3)cn2)nc(N)c1Br 217094450 LIVRZEMVHNFQCE-UHFFFAOYSA-N 444.322 2.841 0 1 IFAF NC(=O)c1cc(-c2cnn(CF)c2)c2ccc(CN3CCO[C@H](C(F)(F)F)C3)cc2n1 221605736 NYDKXJPCFKVTFU-SFHVURJKSA-N 437.397 2.887 0 1 IFAF O=S(=O)(O)c1ccc2nc(-c3ccc4ncc(I)n4c3)[nH]c2c1 587187544 ILJCRSLKCBBYJQ-UHFFFAOYSA-N 440.222 2.729 0 1 IFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(=O)CCCc2ccccc2)[C@H]1NC(C)=O 1857763940 AROOFPFOKDFEIO-QZNHQXDQSA-N 430.545 2.987 0 1 IFAF COc1ccc(CN2C(=O)CCC[C@@]2(C)c2nnnn2-c2ccc3c(c2)OCCO3)cc1 203465303 DSJAGDOUOBKXDP-QHCPKHFHSA-N 435.484 2.870 0 3 IFAF CC(=O)OCCOCn1c2c(c(=O)[nH]c1=O)[C@@H](c1ccccc1)Nc1ccccc1S2 13741656 WPTNYBPUBUSYGK-LJQANCHMSA-N 439.493 2.740 0 1 IFAF CN1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4cccc(Cl)c4)c3c2=O)CC1 20415856 SHWIHAVYUUYOTP-UHFFFAOYSA-N 449.942 2.827 0 1 IFAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(-n3cccn3)c2)CC1 60326419 FJIMJPFTRLZRAJ-XZOQPEGZSA-N 440.494 2.838 0 1 IFAF O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)NC3CCCC3)O[C@H](CO)[C@@H]1O2 95899379 DGKFIUXFKPBMPY-RMIRKMSDSA-N 428.529 2.869 0 1 IFAF C[C@H](Nc1cc(C(N)=O)nc(C2=CC[C@@H](Oc3ccc(C(F)(F)F)cc3)CC2)n1)C(N)=O 142365722 WOUPHFVHEJWLQO-SMDDNHRTSA-N 449.433 2.895 0 1 IFAF NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccncc2F)c2ccccc21 148002200 NOJPSROWINTMHV-DIFFPNOSSA-N 428.399 2.685 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@@H]2Cn2cc(-c3ccc(F)cc3)cn2)n1 210619686 NLFICLOBLPGDKD-OAQYLSRUSA-N 447.474 2.862 0 1 IFAF COc1nccc2oc(-c3cnc4ccc(OCCC[S@@](C)(=O)=NC#N)nn34)cc12 219885883 QPQGESIICFUNKN-SSEXGKCCSA-N 426.458 2.894 0 1 IFAF Cn1cc(-c2cc3c(-c4cc(N5CCc6nccnc6C5)ncn4)n[nH]c3cc2F)cn1 225563691 NWIXHMOYXIZJSA-UHFFFAOYSA-N 427.447 2.912 0 1 IFAF C[C@@H](CO)NC(=O)CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1 299864194 QTGHHNITLPXNNJ-RBVJCRBRSA-N 443.584 2.716 0 1 IFAF CS(=O)(=O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)c1nc2ccccc2[nH]1 586938194 VOQVALZZJJRJHH-MRXNPFEDSA-N 427.935 2.671 0 1 IFAF COc1cc(N)c(I)cc1-c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587178727 JTMIXNXAHGDWTF-UHFFFAOYSA-N 443.266 2.829 0 1 IFAF CC(C)C[C@H](N)C(=O)NCCCCS(=O)(=O)Oc1ccc(Cl)c2cccnc12 653845338 PXZYZTZTBUMRFK-INIZCTEOSA-N 427.954 2.867 0 1 IFAF CC(=O)N1[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)Cc2ccccc2[C@@H]1C1(C)CCC1 961783204 HRPGSLBNEDJQRH-RJGXRXQPSA-N 449.551 2.610 0 1 IFAF COC(=O)CN1C(C)=C[C@]2(N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c2cccc(F)c21 963522534 FEYMCSKVCJSBLZ-SBUREZEXSA-N 426.444 2.579 0 1 IFAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(C(C)(C)C)n4)CO[C@@H]23)cc1 2356814284 BZNIELIGVURUHJ-ISARSNTHSA-N 427.505 2.551 0 1 IFAF CCOC(=O)[C@H]1[C@H]2COc3ccc(OC)cc3[C@@H]2N2C(=O)c3ccccc3NC(=O)[C@@]12C 36387219 DMGPPVNQPVAUFF-AYFLJRIOSA-N 436.464 2.791 0 3 IFAF CC(C)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccc(F)cc1F 16042128 XUHCHCARTMHCSE-LRAJWGHMSA-N 444.482 2.919 0 1 IFAF biogenic C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)[C@H]1C[C@@H]1c1ccccc1 40409014 HAIBVYFFPCOBAR-PMOQBDJRSA-N 432.568 2.723 0 1 IFAF O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95795306 CSXAVIOBTDLUSY-WMTXJRDZSA-N 431.467 2.699 0 1 IFAF COCC(=O)N1CCC(c2nccnc2OC2CN(c3ccc4ccccc4n3)C2)CC1 96168866 RMLHNXUOEFXCLM-UHFFFAOYSA-N 433.512 2.645 0 1 IFAF O=C(NC[C@@H]1CCOC1)C1CCN(c2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 167488831 NUDLPMGLTYQNIO-SFHVURJKSA-N 449.555 2.998 0 1 IFAF Cn1ncc(NC(=O)c2csc(-c3c(F)cccc3F)n2)c1[C@@H]1CC[C@@H](N)[C@@H](O)CO1 221370148 VVHHOTZIQTXKSG-KCXAZCMYSA-N 449.483 2.614 0 1 IFAF COC(=O)c1ccc(Oc2ccc3nc(CS(=O)(=O)Cc4ccnn4C)[nH]c3c2)cc1 586922744 CAUOWIJPCZXNPA-UHFFFAOYSA-N 440.481 2.990 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(Br)c3[nH]2)[C@@H](C)O)cc1 586939543 VXRFBZSBWLBBRY-MEBBXXQBSA-N 440.319 2.734 0 1 IFAF COC(=O)c1ccc2nc([C@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2c1OC 587201997 FKDIZULIVFVYFA-HNNXBMFYSA-N 427.413 2.800 0 1 IFAF CCOc1ccc(-c2nn(C(=O)CN3CCOCC3)c(=O)c3ccccc23)cc1OCC 587669660 LPEQHAFGZJNWOH-UHFFFAOYSA-N 437.496 2.833 0 1 IFAF CN1[C@@H]2C[C@@H](O)[C@H]1C[C@]1(C2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963418232 RZDXRBPXIZSRIT-AJHVRDGSSA-N 445.519 2.742 0 1 IFAF N=c1[nH]c(C(=O)Nc2cc(-c3ccc(CN4C[C@@H]5CNC[C@H]5C4)nc3)ccc2Cl)co1 1857602614 UBABEBXVXLBQTG-HOTGVXAUSA-N 438.919 2.706 0 1 IFAF O=C(CCCNC(=O)NC12CC3CC(CC(C3)C1)C2)N[C@@H](Cc1ccc(O)cc1)C(=O)O 40617238 WLCKTKXEQMTRPW-BSFBHTCNSA-N 443.544 2.552 0 1 IFAF COc1cc2nc(N3CCC(N4CCCCC4)CC3)nc(NC[C@@H](C)O)c2cc1OC 82129040 IIRKQBYBWDUZMO-MRXNPFEDSA-N 429.565 2.894 0 1 IFAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@H](C)[C@@H](CN(C)C(=O)NC(C)C)O2 95660954 RSDYUVKEKAWUAX-OXJNMPFZSA-N 447.580 2.664 0 1 IFAF CO[C@H](CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O)C(C)C 142929682 FRYSOWASMQOUDH-SIKLNZKXSA-N 428.529 2.864 0 1 IFAF Cc1c(C(=O)NCCCN(C)C)sc2ncnc(Nc3ccc(F)cc3OCCO)c12 169686673 OTZWXCQIDHIESU-UHFFFAOYSA-N 447.536 2.935 0 1 IFAF O[C@H]1CNCCN(c2cccc(-n3ncc4cnc(-c5cncc(C6CC6)c5)cc43)n2)C1 211034156 TWMFYPYXRNFCRE-FQEVSTJZSA-N 427.512 2.525 0 1 IFAF Nc1cc2nc(-c3ccccc3NS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1N 586949838 CGWFEJYZZVKHEE-UHFFFAOYSA-N 437.481 2.966 0 1 IFAF CCN(CC)S(=O)(=O)c1ccc2nc([C@@H]3CCCC[C@H]3C(=O)NCCOC)[nH]c2c1 587229731 CASSMSVZWWXFNP-IAGOWNOFSA-N 436.578 2.630 0 1 IFAF COC(=O)CC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C 2356322347 SYHUKNSTHJICMX-GMHUYKHDSA-N 438.605 2.508 0 1 IFAF Cc1cc(C)nc(NS(=O)(=O)c2ccc(N3C(=O)[C@H]4CC(Cl)=CC[C@H]4C3=O)cc2)n1 100081924 FSFDUQGAIQKIDA-SJORKVTESA-N 446.916 2.916 0 3 IFAF COc1ccc(C(=O)N[C@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2N)cc1 26377255 MJESCZNNDHOJFM-QHCPKHFHSA-N 438.572 2.985 0 1 IFAF COc1cc(OC[C@H](O)CN2CCN(c3ccc(C)c(C)c3)CC2)cc(OC)c1OC 26750015 ACLTXLPIMJKDPC-HXUWFJFHSA-N 430.545 2.891 0 1 IFAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(CCN2CCCC2)cn1 71342072 SJUXEADOOTWBQZ-IBGZPJMESA-N 433.503 2.723 0 1 IFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(N(C)Cc2ccc(CN(C)C)cc2)nc1 73280661 JHCHRYZKNSMXII-UHFFFAOYSA-N 442.589 2.931 0 1 IFAF COc1cccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@@H](C)CN3)c1 82210914 LRIRJGDDBOOYOY-ZDUSSCGKSA-N 427.530 2.625 0 1 IFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C(=O)OCc3ccccc3)CC2)cc1 84690021 LRPVZBYNRPUWGT-UHFFFAOYSA-N 443.525 2.844 0 1 IFAF Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1 95906465 BUIUPYUCSUAFEB-SQNIBIBYSA-N 449.483 2.672 0 1 IFAF O=C(NCc1ccccc1)[C@@H]1[C@@H](c2ccccc2)N2CCC[C@H]2[C@@H]1COP(=O)(O)O 103232087 OQBSZZRWZJKHLZ-XSDIEEQYSA-N 430.441 2.864 0 1 IFAF Cc1ncnc(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)c1F 115984765 OCBABHCLVYNBMH-JSGCOSHPSA-N 428.516 2.730 0 1 IFAF Cc1ccc(NC(=O)CN(C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1C 140430120 QCCTXXJYETYCRE-QFIPXVFZSA-N 429.471 2.631 0 1 IFAF COc1ccc([C@@H]2[C@H](C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1 169687613 CBNGMSIWABYHTM-FGZHOGPDSA-N 447.491 2.942 0 1 IFAF COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCOC(C)=O 238760487 HAJLPDSRAPSTLY-HTWVVFJPSA-N 429.513 2.772 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H]2CCCC[C@H]2O)N(C(=O)c2cc(OC)ccc2OC)C1 299886242 WWDKPRXENPSRHG-GFOJFJKKSA-N 448.560 2.523 0 1 IFAF COc1ccc2c(C)c(CCc3nc4ccc(S(N)(=O)=O)cc4[nH]3)c(=O)oc2c1C 586919126 VGBAJKVPSXMEHV-UHFFFAOYSA-N 427.482 2.727 0 1 IFAF COc1ccccc1NS(=O)(=O)c1ccc2nc(CNC(=O)c3cscn3)[nH]c2c1 587027279 ALTGBNJFAWADHJ-UHFFFAOYSA-N 443.510 2.759 0 1 IFAF COc1ncc(-c2ccc3nccc(=O)n3c2)cc1NS(=O)(=O)c1cccc(F)c1 1857655937 KXLQZKHNLLVQRZ-UHFFFAOYSA-N 426.429 2.705 0 1 IFAF CCCCCN(C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F)c1nc(O)ncc1F 1857762549 HRKHINLHKMEDPZ-HXUWFJFHSA-N 436.438 2.776 0 1 IFAF Cc1noc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3n([nH]2)CCCN3c2ccc(F)c(F)c2)n1 1911572235 XKKPUSBAPFUJJA-ZSBFGKGUSA-N 442.474 2.538 0 1 IFAF CCNC(=O)c1c[nH]c2ccc(-c3cc[nH]c(=N)c3)nc2c1=N[C@H]1CC[C@H](CN(C)C)CC1 1911582649 LDTWDTRUGHYMIA-SAABIXHNSA-N 447.587 2.808 0 1 IFAF CCOC[C@@H]1C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NC)C=C[C@@H]1CNC 2356366887 RZWVJQAHWXQJCR-YWGVFPPWSA-N 430.593 2.666 0 1 IFAF CC(=O)O[C@H]1CC[C@@]23C(=O)O[C@]45CC[C@H](C6=CC(=O)OC6)[C@]4(C)CC[C@H]2[C@H]5CC[C@@]3(O)C1 2356765121 RPIVIODUUUOQDD-QKLGMIHXSA-N 444.524 2.835 0 1 IFAF CC(C)(C)OC(=O)NCCCCCNC(=O)c1[nH]cnc1C(=O)NCc1ccccc1 36388114 XPXHLUATXYTINU-UHFFFAOYSA-N 429.521 2.765 0 3 IFAF O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2[nH]c([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1 61896887 AZTWNKFHNJYIDX-RCCFBDPRSA-N 435.402 2.695 0 3 IFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NC)CC(C)(C)O2 5070213 USEVFTNQNDKTFD-LNLFQRSKSA-N 433.549 2.610 0 1 IFAF O=C(O)c1cccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3ccco3)c2=O)c1 25217891 NQOJRWZIGVRUPG-PBHICJAKSA-N 447.447 2.651 0 1 IFAF biogenic COc1cc(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@@H](C)N)C2(C)C)c2ncccc2c1 45260083 XHBFICJERBKPGW-HZPDHXFCSA-N 427.549 2.578 0 1 IFAF CCCCO[C@H]1C[C@@H](C(=O)NCCO)N(C(=O)[C@@H](C)c2ccc3cc(OC)ccc3c2)C1 82198947 CNMHDVBGDWBYQP-RTFZILSDSA-N 442.556 2.847 0 1 IFAF CC[C@@H](CO)Nc1ncc(Cl)c(-c2cc(C(=O)N[C@H](CO)c3ccccc3)n(C)c2)n1 87613059 MYVAKAXFJLIVKG-FUHWJXTLSA-N 443.935 2.782 0 1 IFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95703356 XIEDEXDZGNQBHW-MRUHUIDDSA-N 443.519 2.976 0 1 IFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CC[C@@H](N)C4)cn3)nc2n1C1CCCC1 113523821 PDMWDVSSTBDYJL-MRXNPFEDSA-N 434.548 2.924 0 1 IFAF Cc1c(C(=O)NC[C@@H]2CNCCO2)sc2ncnc(Nc3cccnc3OC(C)C)c12 118816952 CUZBRPWUUTUFOT-AWEZNQCLSA-N 442.545 2.644 0 1 IFAF CCN(CC)c1ccc(-c2nn(C(=S)NCCOC)c(=O)c3ccccc23)c(O)c1 587670588 PFOIZGWNLMBBLP-UHFFFAOYSA-N 426.542 2.984 0 1 IFAF O=C(c1ccc2nc(COC34CC5CC(CC(C5)C3)C4)[nH]c2c1)N1CCN(CCO)CC1 587951498 WSIYQZDXIOHYFE-UHFFFAOYSA-N 438.572 2.798 0 1 IFAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@H](c2cccc(OCCN3CCOCC3)c2)N1 963239125 ZWUDRZLNVGXYIL-ZEQRLZLVSA-N 433.508 2.634 0 1 IFAF COc1ccc(Oc2nc(Nc3ccc(N4CCOCC4)nc3)ncc2NC(N)=O)cc1 1857545285 IOZNDTZUTASBJD-UHFFFAOYSA-N 437.460 2.743 0 1 IFAF CC(C)CN1C(=S)N(Cc2ccc(-c3ccccn3)cc2)[C@H]2[C@@H]1[C@@H]1C[C@@H](O)[C@@H]2OC1=O 2356520520 PCRSFXCYCLILHO-KVEDYDLGSA-N 437.565 2.851 0 1 IFAF COc1cc([C@@H]2c3cc4c(c(O)c3[C@H](OC)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC 2356521100 JVOKCQZLVJRYCS-IZZHEETASA-N 444.436 2.769 0 1 IFAF C=CC(C)(C)[C@]12Nc3c(O)cccc3[C@@]1(O)C[C@H]1C(=O)O[C@@H](Cc3ccccc3)C(=O)N12 3816026 VMKCIRAJEVFSFR-LQTXRJQHSA-N 434.492 2.683 0 1 IFAF biogenic COc1cc2nc(N3CCN(C(=O)/C=C/c4cccc(F)c4)CC3)nc(N)c2cc1OC 25963818 COUFSDYBPKMKIF-VOTSOKGWSA-N 437.475 2.730 0 1 IFAF Oc1ccc(CN2CC[C@@H](N3CCN(CCc4ccccc4)CC3)[C@@H](O)C2)cc1Cl 45167621 CCGFSZVKSQPTHE-VWNXMTODSA-N 429.992 2.841 0 1 IFAF O=C(NCC[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)Nc1ccc(C(F)(F)F)cc1 95661034 OXZQWOWZCAUFPZ-ULQDDVLXSA-N 429.439 2.652 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1ccncc1)CC31CCN(C)CC1 95661406 CJQITUOPIRDBJW-NRFANRHFSA-N 434.540 2.735 0 1 IFAF COc1cc(-n2nc3c(Br)cc(N)c(Cl)c3n2)c(NC(C)=O)cc1N 95866311 HLDQJHAXRNEPPO-UHFFFAOYSA-N 425.674 2.968 0 1 IFAF C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1CO)C2 101659186 OFLWPNGXBLYXIX-LDYNUQMTSA-N 425.547 2.966 0 1 IFAF C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(CN)c3)nc2n1 113725433 QCSWOHNETFYRFD-IRXDYDNUSA-N 434.544 2.601 0 1 IFAF COC[C@@H](C)NCc1ccc(F)c([C@]23CO[C@@H](c4cnn(C)c4)C[C@H]2CSC(N)=N3)c1 148303148 IAELCBCZISVJNJ-FKVUHXGFSA-N 447.580 2.718 0 1 IFAF O=C(O)CCNC(=O)c1ncc2c(c1O)C[C@H](c1ccccc1)C(=O)N2Cc1ccccc1 169711005 BVKHFHAMSJPSRK-GOSISDBHSA-N 445.475 2.865 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H](CO)CC(C)C 299875272 CSFQSBMEQZCVHV-BNPZIVPSSA-N 432.561 2.671 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(C(F)(F)F)cc3[nH]2)[C@H](C)O)cc1 586937297 LOCDBEQRHMEAQW-QFYYESIMSA-N 429.420 2.991 0 1 IFAF O=C(O[C@H]1CN2CCC1CC2)[C@](O)(CC=CI)c1ccccc1 1857555610 MMUQVFDMUDOFSH-WMZOPIPTSA-N 427.282 2.850 0 1 IFAF CC[C@@H]1CCCNC(=O)[C@H](C)[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](NC)[C@H]2O)CC[C@@H](C)CCC1 2356528448 WZHRZOAOWSWFFT-IHSPMAGOSA-N 442.641 2.585 0 1 IFAF COc1ccc(NCC(=O)N2CCN(c3ccccc3C)CC2)cc1N1CCN(C)CC1 836553 WFOIZGHWYARGOF-UHFFFAOYSA-N 437.588 2.516 0 1 IFAF CC[C@@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4049043 MGYXAEUBVAPRHV-BPAFIMBUSA-N 428.485 2.691 0 1 IFAF Cc1cccc2c1O[P@](=O)(OC[C@@H]1C[C@@H](F)[C@@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 29389796 IYKVVAGXWCLMQP-OEZRASITSA-N 436.336 2.788 0 1 IFAF COc1cc([C@H]2[C@@H](O)N(C)C(=O)[C@]23CCCN3C)c(Br)cc1Br 36445370 XPXNSHHFRHGAHC-LZWOXQAQSA-N 448.155 2.559 0 1 IFAF CCOC(=O)CCc1nc2nc(N3CCN(c4c(C)cccc4C)CC3)ccc2[nH]c1=O 82231310 PMMILCWSVSCIBQ-UHFFFAOYSA-N 435.528 2.757 0 1 IFAF CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@@H]21 95892170 JITNZFCIXRRHJK-IEZWGBDMSA-N 431.489 2.606 0 1 IFAF COc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ccccn4)C[C@@H]3C2)n1 116823961 ILGYHVFZOHIVIR-IAGOWNOFSA-N 431.496 2.764 0 1 IFAF CN(C)C(=O)[C@H]1CN(c2ccc3[nH]c(-c4ccnc(C5CC5)n4)nc3n2)CC(F)(F)C1 221410479 ARAPLLUMVYNCCN-CYBMUJFWSA-N 427.459 2.842 0 1 IFAF CC(C)NC(=O)c1cccc2c1NC(=O)[C@@H](C(C)(C)C(=O)NCc1ccccc1)C(=O)N2 299826156 FTLMZISVDRNRTA-SFHVURJKSA-N 436.512 2.674 0 1 IFAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(Cn4ccc5ccccc5c4=N)cc3)C[C@H]12 377810355 CCIGMBRDWWIXGG-XMDBHEJHSA-N 429.476 2.576 0 1 IFAF CC(=O)Nc1ccc(Cl)c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 587051461 XTNNGMNEGPHQAZ-UHFFFAOYSA-N 434.905 2.863 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCCC[C@@H]2N2CCS(=O)(=O)CC2)N1 587847399 XEIBDNQNYCWLGW-ACWOFJMJSA-N 445.398 2.991 0 1 IFAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@@H]1CN(S(C)(=O)=O)CCO1 587860184 QNGMWJORCFZYSZ-HNNXBMFYSA-N 448.328 2.556 0 1 IFAF CN1CCCCN(C(=O)c2ccc3nn[nH]c3c2)CCOc2ccc(Cl)cc2C1=O 618018173 UYRNXEFPZOHRQP-UHFFFAOYSA-N 427.892 2.998 0 1 IFAF O=C1O[C@@H](CN2CCC(O)CC2)CN1c1ccc(-n2cc(-c3ccccn3)cn2)c(F)c1 653802189 HPUADWWUDFMEAS-IBGZPJMESA-N 437.475 2.855 0 1 IFAF CC(C)(C)[C@]1(Cn2cc(C(=O)O)nn2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962675665 XYOQWIJJDHXQNB-GOTSBHOMSA-N 437.500 2.565 0 1 IFAF C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)nc1 1772655369 VPBREHAJJRZKLN-KRWDZBQOSA-N 444.557 2.700 0 1 IFAF COc1ccc(CN2C[C@@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)CCN3C2=O)cc1 2356473140 UTRYTVDRSFWTGZ-QGZVFWFLSA-N 435.933 2.659 0 1 IFAF C[C@H]1CCCC[C@@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 6578129 WBWFMJXQPFMJCY-KXBFYZLASA-N 433.574 2.667 0 3 IFAF C[C@@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCc1c[nH]c2ccccc12 95604066 KMFBDBYFHRAFTR-DEOSSOPVSA-N 444.495 2.995 0 3 IFAF O=C(CSc1nc(=O)cc(O)n1-c1ccccc1)Nc1ccc(Br)cn1 103827426 PRZCPMPJAKZKBJ-UHFFFAOYSA-N 433.287 2.826 0 3 IFAF CC(C)OC(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1 3834137 ULZRSAJWZRDSNK-NRFANRHFSA-N 439.537 2.965 0 1 IFAF O=C(N[C@@H](Cc1ccccc1)CN1CCN(c2nsnc2Cl)CC1)c1ccccn1 26012545 ZHPWXFYDIKHBRN-KRWDZBQOSA-N 442.976 2.750 0 1 IFAF CON(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccn4)CC3)c(F)c2)C(=O)O1 28367871 QGBFWDJJCXCRSW-KRWDZBQOSA-N 445.520 2.693 0 1 IFAF Cn1nnnc1Cc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 34603829 ICBWFOBAWJKURO-UHFFFAOYSA-N 433.708 2.957 0 1 IFAF CCOC(=O)CCc1nc2nc(N3CCN(c4cccc(C)c4)[C@H](C)C3)ccc2[nH]c1=O 82231419 JMJFHYHEAHLCTR-QGZVFWFLSA-N 435.528 2.837 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)CC1CC1 95835133 WMFVMPIFUGJWHY-HKARXFIJSA-N 443.588 2.526 0 1 IFAF C[C@H]1C=NC(S(=O)(=O)N2CC[C@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5)cc4[C@H]32)=N1 100135222 OLMQAPDSBWDGEP-XJBIIRKISA-N 438.553 2.686 0 1 IFAF CN(CC(=O)Nc1ccc(Cl)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 140411908 ISULJODOILXTCB-HXUWFJFHSA-N 435.862 2.668 0 1 IFAF Cc1nc2cc(-n3ncc(C(=O)c4cc5ccc(S(C)(=O)=O)cc5[nH]4)c3N)ccc2[nH]1 146545499 HSDFQCXZKQOGKH-UHFFFAOYSA-N 434.481 2.755 0 1 IFAF O=C(COC(=O)[C@H]1C[C@@H]2C=C[C@@H]1C2)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 169295513 QXNIAWXOIMCJBX-HLIPFELVSA-N 432.542 2.945 0 1 IFAF CNC(=O)c1ccccc1Nc1nc(Nc2cc(OC)c(OC)c(OC)c2)nc2nccn12 299866829 PMQDLTHWOPLUQZ-UHFFFAOYSA-N 449.471 2.997 0 1 IFAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cc(F)cnc3[nH]2)cc1 586952233 FCHRBAZGVNVKQD-INIZCTEOSA-N 449.508 2.950 0 1 IFAF COC(=O)[C@H]1N(C)S(=O)(=O)c2ccccc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587532713 SCALYQUGIIJPBB-GGAORHGYSA-N 441.505 2.602 0 1 IFAF COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)[C@H]4CCCO4)CC3)nc1-2 653719114 UBONXKDRGHQECY-HXUWFJFHSA-N 440.544 2.509 0 1 IFAF COc1ccc(C[C@]2(C(=O)O)N[C@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)cc1 962705645 OCYREHLJVJLKSG-LPHOPBHVSA-N 427.350 2.975 0 1 IFAF CCOC[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1 1857545964 RQMXPKMWBYGAFT-QGZVFWFLSA-N 427.574 2.754 0 1 IFAF O=C(NCc1ccc(F)cc1)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1 2356308587 GXFLSPBZQJISHC-UCNVEGJOSA-N 435.503 2.817 0 1 IFAF C[C@H](NC(=O)CNC(=O)Nc1ccc(C(=N)N)c(F)c1)c1cccc(Br)c1 13489424 CVCMDSPOHSKOKC-JTQLQIEISA-N 436.285 2.871 0 1 IFAF O=C(NCc1ccccc1F)c1ccc(N2CCC(NC[C@H]3COCCO3)CC2)cc1 15006451 CBAWIMOGBDGPBS-QFIPXVFZSA-N 427.520 2.730 0 1 IFAF COc1cc(OC)nc(NC(=O)NS(=O)(=O)[C@@H]2CCCCCCCCCCC2=O)n1 103176031 MRWLKPZQJFFVFE-OAHLLOKOSA-N 442.538 2.797 0 1 IFAF COc1cc(/C=C\C(=O)NCCCCNC(=O)/C=C\c2ccc(O)c(OC)c2)ccc1O 111965882 CHEMZHJQHCVLFI-OXAWKVHCSA-N 440.496 2.854 0 1 IFAF CNS(=O)(=O)N1CCC(c2nc3ccc(Br)c(C(F)(F)F)c3[nH]2)CC1 586954762 OTDLOSCDAIXBNB-UHFFFAOYSA-N 441.273 2.988 0 1 IFAF CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587581121 GEQZOTIAIIVIBY-TUVUNVSASA-N 425.437 2.523 0 1 IFAF Cc1ccc(-c2cc(C(=O)N3CCSCC3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 1857576995 OHDMAECPEMYHBV-UHFFFAOYSA-N 442.566 2.684 0 1 IFAF COc1cc(C[C@@H]2CO[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]2CO)cc(O)c1OC 2356401243 XYZHIKQPDFXBSJ-XFQAVAEZSA-N 434.485 2.974 0 1 IFAF CC[C@H](c1nnnn1-c1ccc2c(c1)OCCO2)N1CCN(c2ccccc2OC)CC1 95599099 SEXVYUBOYYSRPM-GOSISDBHSA-N 436.516 2.715 0 3 IFAF CCCCN1C(=O)[C@@H](CC(=O)NCCCN(C)C)CC(C(=O)N2CCCCCC2)=C1C 199200637 OGIJKLQNXLXXKC-HXUWFJFHSA-N 434.625 2.770 0 3 IFAF Cc1nc(C)c(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCN(C)CC4)cccc2-3)s1 595002 KRKQVGZXTNLQSV-UHFFFAOYSA-N 437.529 2.645 0 1 IFAF in-vivo C[C@@H]1CNC(c2cccc(-c3nc(-c4cccc(C5=N[C@H](C)CN5)c4)nc(N(C)C)n3)c2)=N1 1658584 LSOOPBQGBGIZBP-HZPDHXFCSA-N 440.555 2.748 0 1 IFAF Cc1cn([C@@H]2C=C[C@@H](CO[P@@]3(=O)OCc4cc(Cl)ccc4O3)O2)c(=O)[nH]c1=O 25991655 RVLRBHLDPAIIAN-XLGKRILJSA-N 426.749 2.686 0 1 IFAF O=C(Nc1ccc(Br)cc1)c1c(O)nc2sc(C(F)(F)F)nn2c1=O 26985709 LBDIPLOMBZXEFU-UHFFFAOYSA-N 435.181 2.890 0 1 IFAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4cccn4C)[C@@H]2C(=O)N3)cc1 33935474 KCOGJTPSZPATSL-IFMALSPDSA-N 444.491 2.666 0 1 IFAF biogenic O=C(c1c(Cl)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12)C(F)(F)F 49020041 STPOFQBEBXSRKU-PYUPQCDSSA-N 448.608 2.958 0 1 IFAF O=S(=O)(c1ccc(Cl)cc1)[C@@]12CC[C@@H](O)C[C@]1(O)COc1c(F)ccc(F)c12 71340310 RTEIMUPDVZGBOZ-ZUSMLRIVSA-N 430.856 2.956 0 1 IFAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2Cc1ccncc1 95879948 XGXHPTZCWZOABN-AZOUXBGGSA-N 448.567 2.501 0 1 IFAF O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2CC1CC1 95880526 YOOCJKWVOWPLTH-AZOUXBGGSA-N 437.584 2.848 0 1 IFAF CNS(=O)(=O)c1ccc(N(C)C)c(Nc2ncnc(Nc3ccc(Cl)cc3)n2)c1 118354143 RRTHJPHPYGYCQJ-UHFFFAOYSA-N 433.925 2.986 0 1 IFAF Cc1c([C@H](O)c2ccccc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C 197950418 MXYVDGBMUWHEFC-WAIKUNEKSA-N 448.571 2.908 0 1 IFAF CC1(C)NC(=O)c2ccc(-c3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)cnc3N)cc21 203853627 UXUOPEZBIADVDW-UHFFFAOYSA-N 449.536 2.812 0 1 IFAF CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1[C@@H]1CNC(=O)C1 221048348 IIEKNYURGTYVMT-RYUDHWBXSA-N 439.907 2.854 0 1 IFAF NS(=O)(=O)c1cccc2[nH]c(-c3cccc(=O)n3CCOc3ccccc3Cl)nc12 587064013 IXNLQGSAQBBDOD-UHFFFAOYSA-N 444.900 2.771 0 1 IFAF CN(Cc1nc2cc(I)cnc2[nH]1)S(=O)(=O)c1ccc(F)cc1 587170407 RXVWIGUFKDOXLB-UHFFFAOYSA-N 446.245 2.522 0 1 IFAF Cn1cc([C@@]2(CN3CCOCC3)Oc3cc(O)ccc3C(=O)[C@@H]2c2ccc(F)cc2)cn1 587345199 YTBWGMSFZVSGRK-LADGPHEKSA-N 437.471 2.851 0 1 IFAF COc1cc2c3c(c1)O[C@@H]([C@H](CNC(=O)OC(C)(C)C)Cc1cnn(C)c1)[C@@H](C2)C3=O 587433636 ZZIVIBSVTASPJR-WJPUGNRLSA-N 427.501 2.928 0 1 IFAF CCOC(=O)[C@@H]1C(=O)C[C@]2(C[C@H]1C)N[C@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962638634 NBDLROJVFCGDEB-LFTYMFRLSA-N 429.391 2.558 0 1 IFAF CCOC(=O)[C@H]1C[C@@]2(CCN1C(=O)OC(C)(C)C)N[C@H](C(=O)O)Cc1cccc(F)c12 962903498 MKQFBQCPVFLVQV-WJONJSRFSA-N 436.480 2.583 0 1 IFAF CC(C)(C)OC(=O)NCCN1CCC[C@]2(C1)N[C@@H](C(=O)O)Cc1c2cnc2ccccc12 963231772 YOHUKACJJPGMDX-HYBUGGRVSA-N 440.544 2.650 0 1 IFAF CC(=O)Oc1ccc(CONC(=O)CC[C@@H](Cc2ccc(C(=O)O)cc2)C(=O)O)cc1 1772573975 UTJFFUXJKNKOPT-SFHVURJKSA-N 429.425 2.582 0 1 IFAF COc1cc2c(c(CC=C(C)C)c1O)O[C@@H]1COc3cc4c(cc3[C@]1(O)C2=O)OCO4 2356452757 CFXVAPNYVCUBSR-AUSIDOKSSA-N 426.421 2.862 0 1 IFAF CC(C)(O)[C@H](O)[C@H](O)[C@H]1[C@H]2c3c4cc5oc(=O)ccc5c3O[C@@]1(C)CC[C@H]2C(C)(C)O4 2356755163 LLJXTHZJHBECKT-CJRHGTOTSA-N 430.497 2.718 0 1 IFAF CNC(=O)[C@@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)[C@H](Cc1ccccc1)n1cccc1 2356764571 RULUKYAAVRBAJH-VXKWHMMOSA-N 447.535 2.989 0 1 IFAF CC(C)NC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc21 8812818 LFVJPJRJRLIJRR-UHFFFAOYSA-N 439.603 2.603 0 1 IFAF CC[C@H](O)CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccc(OC)cc2CC3)c1C1CC1 12130139 JQSZBIYDLGLNCM-KRWDZBQOSA-N 433.512 2.815 0 1 IFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCCO)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O 13827869 YKJVPYSYVNFMQQ-MXXPLISTSA-N 442.464 2.929 0 1 IFAF C[C@H]1CN(CCC(=O)N2CCN(C(=O)c3ccco3)CC2)Cc2cc(Cl)ccc2O1 14990387 GGHSJQFGYFKOBQ-INIZCTEOSA-N 431.920 2.891 0 1 IFAF CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O 39627922 JHCMSDHPXGWVKN-QZTJIDSGSA-N 442.537 2.733 0 1 IFAF Cc1cccc(N2CCN(Cc3ccc(F)cc3Cl)C(=O)C2=O)c1N1CCOCC1 68247217 UFKATPNLCVYBSK-UHFFFAOYSA-N 431.895 3.000 0 1 IFAF COc1ccccc1N1CCN(CCn2c(O)nc3cc(-c4ccco4)[nH]c3c2=O)CC1 72114151 KZXFKENAXRXAJC-UHFFFAOYSA-N 435.484 2.521 0 1 IFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccccc2F)C1)C1CCCCC1 73199125 DWCMJOABGJQOPI-HARLFGEKSA-N 446.611 2.622 0 1 IFAF Cc1cnc(NCCN2CCCC2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 87613015 ZWQSLBBLCIINIM-OAQYLSRUSA-N 434.544 2.751 0 1 IFAF COc1ccc(OC)c(S(=O)(=O)Nc2n[nH]c3c2CCN(c2ccc(C)cc2)C3=O)c1 96916148 DSKJXILIJDVKCA-UHFFFAOYSA-N 442.497 2.739 0 1 IFAF CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(S(N)(=O)=O)(C3)C2 101102680 SKQLNVOBAKAAKC-RUYYDDTHSA-N 444.956 2.989 0 1 IFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@H](CO)[C@H](C)CC 104612708 DQZAYHBLUVBFKW-HRBLIRJHSA-N 432.561 2.671 0 1 IFAF C[C@H](Nc1cc(C(N)=O)nc(C2=CC[C@H](Oc3ccc(C(F)(F)F)cc3)CC2)n1)C(N)=O 142365502 WOUPHFVHEJWLQO-FZMZJTMJSA-N 449.433 2.895 0 1 IFAF C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3cc(C(F)(F)F)ccn3)cc2)n1)C(N)=O 144587608 DVTYMPZMXZNCFG-JTQLQIEISA-N 446.389 2.734 0 1 IFAF CC1=C[C@H]2/C=C(\C)C[C@@H](C)[C@@H](O)[C@@H](O)/C=C\C(=O)O[C@@]23C(=O)N[C@H](CC(C)C)[C@H]3[C@H]1C 238764660 CTCWWHNYPVOMQP-DTFQMHPESA-N 431.573 2.905 0 1 IFAF CC[C@H](C)[C@H](CO)NC(=O)[C@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1ccco1 299880353 MDVNJRWDPPNTBH-LRGNLBRXSA-N 444.528 2.611 0 1 IFAF CCn1ccc([C@@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587764866 RUCQASVICCBWNF-WYRIXSBYSA-N 438.297 2.715 0 1 IFAF CN1C[C@@H](NCc2ccc(F)cc2)CCC[C@H](C(=O)N(C)Cc2cccnc2)CC1=O 2356332506 GWBKJPXJALTTEW-UNMCSNQZSA-N 426.536 2.986 0 1 IFAF COc1cc(C[C@@H]2C(=O)O[C@H](OC)[C@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC 2356512484 VNANGTQGDNXBKZ-KXNSMUHISA-N 430.453 2.988 0 1 IFAF CCOC(=O)N1CCN(C(=O)c2cccn3c(=O)c4c5c(sc4nc23)CCCC5)CC1 9677762 KDRYRMAYYKELFU-UHFFFAOYSA-N 440.525 2.702 0 3 IFAF Cc1c(N(Cc2ccccc2)Cc2ccccc2)nc(S(C)(=O)=O)nc1S(C)(=O)=O 1618948 LFDTZMZXXNDDPJ-UHFFFAOYSA-N 445.566 2.799 0 1 IFAF COC(=O)C(CCCc1ccccc1)(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC 36088951 UPUMRRMPUDAKBN-UHFFFAOYSA-N 435.498 2.799 0 1 IFAF C/C(Cl)=C\CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)CCc1ccccc1 40394160 SCRFATXHLQNDDY-VOMSXAGXSA-N 434.949 2.652 0 1 IFAF Cn1c(=O)nc2n(CCCC(F)(F)F)nc(-c3cccc(OC(F)(F)F)c3)nc-2c1=O 49088364 KEMWLZIUZDNNQP-UHFFFAOYSA-N 449.311 2.745 0 1 IFAF COC(=O)[C@]1(Cc2ccc(O)c(CCC(C)(C)O)c2)OC(=O)C(O)=C1c1ccc(O)cc1 59205094 MJCHJLWNXODVGT-XMMPIXPASA-N 442.464 2.782 0 1 IFAF biogenic COc1cccc(CNC(=O)CNC(=O)c2csc(Nc3ccccc3)n2)c1OC 82084831 OVRLGBRRRFEQJS-UHFFFAOYSA-N 426.498 2.950 0 1 IFAF CCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95713190 SKHAORVCGMNVMQ-VWKPWSFCSA-N 443.519 2.976 0 1 IFAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@H]34)cc2)cc1 95869556 ILADHFOUDJHQSQ-VDKIKQQVSA-N 427.504 2.868 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)NC[C@@H]1C 95871736 YQVKZTUSIXSYJG-DCGLDWPTSA-N 431.455 2.671 0 1 IFAF CN1CCN(CCCNC(=O)[C@@H]2C(c3cccc(Cl)c3)=NO[C@H]2c2ccoc2)CC1 104250989 PUNNELMXZWRTLN-CTNGQTDRSA-N 430.936 2.779 0 1 IFAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(I)ccc3[nH]2)c1 586936499 PUBFEWHPQHMMMM-UHFFFAOYSA-N 430.271 2.849 0 1 IFAF CC(=O)N[C@@H](Cc1ccc(Br)cc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 586995344 FWXQMOFURPBAGW-INIZCTEOSA-N 438.303 2.992 0 1 IFAF O=S(=O)(c1ccc2nc(-c3ncoc3CCC(F)(F)F)[nH]c2c1)N1CCOCC1 587093080 UCOGMHJYNVBSMS-UHFFFAOYSA-N 430.408 2.734 0 1 IFAF CS(=O)(=O)N1CCC[C@@H](C(=O)n2nc(-c3ccccc3)c3cc(F)c(F)cc3c2=O)C1 587658514 SKOZUPVLIARMHC-CQSZACIVSA-N 447.463 2.654 0 1 IFAF Nc1ncc(-c2cc(N3C[C@H]4CCO[C@H]4C3)nc(N3CC4CC3C4)n2)cc1OC(F)F 653671220 LLQRDKMDLBVQHF-WREGTMTCSA-N 430.459 2.546 0 1 IFAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)N[C@H](C)C3CCCCC3)C[C@H]3C[C@H]32)c2cnccc12 1772592949 LBBBIOUEIWEPOP-JRJVTICQSA-N 437.544 2.708 0 1 IFAF Cc1nc2c(N3CCOCC3)ncnc2n1Cc1ccc(-c2cnc3n[nH]cc3c2)cc1 1772593984 ZFQDRMAPFWLZJT-UHFFFAOYSA-N 426.484 2.958 0 1 IFAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@H](C(C)=O)CC(=O)[C@]32O)C1 2356374621 ALALBVUUFRFIAM-YGHLUOAHSA-N 446.540 2.922 0 1 IFAF CC(=O)OC[C@H]1O[C@@]23Oc4cccc(O)c4[C@@](O)(c4c(O)cc(C)c(c42)OC1(C)C)[C@H]3C 2356844319 NTLDKJCPDFLPTP-HKRBAFGZSA-N 442.464 2.956 0 1 IFAF CC1=C(C(=O)N(C)C)C[C@H](CC(=O)NCCCN(C)C)C(=O)N1CCC1=CCCCC1 61920945 QSHMSXSBNKQMOL-HXUWFJFHSA-N 432.609 2.546 0 3 IFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)CN(Cc2ccc(OC)c(OC)c2)C(=O)[C@@]31C 2106330 YAQHLYJGYCKSMK-RUZDIDTESA-N 449.507 2.836 0 1 IFAF biogenic O=c1c2cccn2c2ncccc2n1CCNC(=S)Nc1ccc(Br)cn1 13861549 XRESPDQVPMSLGC-UHFFFAOYSA-N 443.330 2.793 0 1 IFAF CN(CC(=O)Nc1ncc(Br)s1)S(=O)(=O)c1cccc2cccnc12 20377829 VDYFQSSJKDLZMO-UHFFFAOYSA-N 441.332 2.713 0 1 IFAF Cc1cn([C@H]2C=C[C@H](CO[P@@]3(=O)OCc4c(Cl)cccc4O3)O2)c(=O)[nH]c1=O 26726814 IMUOYDBGQMLQRT-URSDBOSGSA-N 426.749 2.686 0 1 IFAF OCC(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NC3CC3)sc12 28820771 PAUMNFOGCBXNRU-UHFFFAOYSA-N 439.513 2.996 0 1 IFAF Cc1ccc(C(=O)NCCO)cc1-n1cnc(OCc2ccc(F)cc2F)c(Cl)c1=O 38240313 XIPYKUQAZQIESI-UHFFFAOYSA-N 449.841 2.774 0 1 IFAF in-vitro C[C@@H](Nc1nc(N)nc(-c2ccc(C[C@@H](N)C(=O)O)nc2)n1)c1ccc2ccccc2c1 40864414 DIJNYDVGZLDZAL-BFUOFWGJSA-N 429.484 2.797 0 1 IFAF COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)N[C@@H]3c4ccccc4N[C@@H]3C2=O)CC1 40979152 VQVKAYGUPIBMRC-IMRHEYAYSA-N 449.555 2.683 0 1 IFAF CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCC2)CC[C@@H](N[C@@H]2CCOC[C@@H]2F)C1 66066470 AKMCXNQIYOMGQU-XMCJCAOWSA-N 449.611 2.900 0 1 IFAF NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCc3ccccc3)c(-c3ccc(F)cc3)n2)C1 82140938 IKVQQWKVJSTVTL-GOSISDBHSA-N 433.487 2.914 0 1 IFAF O=C(CSc1nnc(-c2cccnc2SCc2ccccc2)o1)Nn1cnnc1 95589827 MSIWDTKAAVYIMG-UHFFFAOYSA-N 425.499 2.878 0 1 IFAF O=C(c1ccccc1F)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95871591 WHMFVSQRSYIDSS-WPFOTENUSA-N 431.467 2.699 0 1 IFAF O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95904203 XNKHEMRHYIMIKZ-WAOWUJCRSA-N 447.532 2.532 0 1 IFAF 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COC(=O)C(=O)C[C@@]1(c2cnn(C)c2)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587341925 KSLZTHZBKGRAHS-OFNKIYASSA-N 438.411 2.651 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2cc(C)on2)N[C@H](C)Cc2ccc(F)c(Br)c21 587791101 FMSYVLHPXJTVBS-LZVRBXCZSA-N 425.254 2.795 0 1 IFAF COC(=O)[C@@]1(CC(=O)c2cnn(C)c2C)c2cccc(F)c2CCN1[C@@H]1CCSC1 962720058 ZPSJANUXTPGHQE-IVZQSRNASA-N 431.533 2.873 0 1 IFAF CCOC(=O)[C@H](C(C)=O)[C@@H](C(=O)OCC)[C@]1(C)NCCc2c(OC)ccc(Cl)c21 963269254 HDPZQNNWKOQNHQ-PLMTUMEDSA-N 425.909 2.657 0 1 IFAF COC(=O)C1=NN(c2ccc(C)cc2)C(=O)C[C@@]12NCC(C)(C)c1ccc3c(c12)OCO3 963390618 LOPOTRCVVOBJKJ-DEOSSOPVSA-N 435.480 2.766 0 1 IFAF CC=Cc1ccc(=O)n2c1[C@H]1C[C@@H](CN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C1)C2 2356309263 QXKIUFQFTLFBKF-WMZOPIPTSA-N 427.526 2.648 0 1 IFAF CC(=C[C@H](O)[C@@H]1OC(=O)C=C1C)CC[C@@H]1[C@](C)(O)C[C@H](O)[C@@H]2[C@@](C)(CO)CCC[C@]21C 2356586094 LHZPUIQNSMLVPM-XRKODAGISA-N 436.589 2.882 0 1 IFAF Cn1cc(C2=C(c3cn(CCCNC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21 13451608 MFBWLCFHQHKTBP-UHFFFAOYSA-N 440.507 2.573 0 1 IFAF COc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@@H]23)c1 25432939 LUAHOHAEHNWIIS-NBYUQASBSA-N 438.440 2.941 0 1 IFAF biogenic CCCCNC(=O)C(=O)[C@@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 27097909 GOYRCQFAGVGQLH-RTBURBONSA-N 433.549 2.708 0 1 IFAF CC[C@@H](C)CC(=O)O[C@H]1C=C2C(COC(C)=O)=CO[C@@H](OC(=O)C=C(C)C)[C@@H]2[C@@]12CO2 28972671 KLQIXIQHWLZXBE-OMQKOBJPSA-N 434.485 2.972 0 1 IFAF CCOC(=O)c1c(SC)nn2c(=O)n(-c3cc(C(F)(F)F)ccc3Cl)nnc12 35245089 ASARGLRYZYDASW-UHFFFAOYSA-N 433.799 2.846 0 1 IFAF COc1cc2nc(N3CCN(c4ccccc4F)CC3)nc(NC[C@@H](C)O)c2cc1OC 82129790 JBNJJPPNWPEWJU-OAHLLOKOSA-N 441.507 2.905 0 1 IFAF O=C(CN1CCOCC1)N1CC[C@@H]2[C@H](CO)Nc3ccc(-c4ccc(F)cc4)cc3[C@@H]21 95878223 WJGZJFFPIQYOOB-WNOPAQSVSA-N 425.504 2.501 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CCC)[C@@H](C(=O)NC2Cc3ccccc3C2)[C@@H]1CO 100140149 VPTVUIUUBVBDLT-HISNIQSBSA-N 447.579 2.539 0 1 IFAF Nc1ncc(-c2cccc(-c3cn[nH]c3)c2)nc1C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@](O)(C3)C2 101503477 QFSCDERTPOBRFJ-JFTQCYRESA-N 430.512 2.785 0 1 IFAF CN1CCC[C@H](n2cc(S(=O)(=O)[C@@H]3C(Cl)=N[C@@H]4SC=CN43)c3cccnc32)C1 169720159 XDQCTOZQNQTRPB-RZAIGCCYSA-N 437.978 2.857 0 1 IFAF CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CCS1(=O)=O 201832173 DCVHGDNPQBRTDK-FQEVSTJZSA-N 436.484 2.782 0 1 IFAF COc1cncc(N2CCc3nc(NC(=O)NCCc4cn(CCF)cn4)sc3C2)c1 473136144 YAERTYQDPDTENI-UHFFFAOYSA-N 445.524 2.640 0 1 IFAF O=C(c1ccc2nc([C@@H]3C[C@H]3c3cccc(F)c3F)[nH]c2c1)N1CCN(CCO)CC1 587152084 JSPSCSCPXOSUTQ-DLBZAZTESA-N 426.467 2.862 0 1 IFAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cn5cnc(C(F)(F)F)c5)cc4)c12)COC3 1857561777 KUEFKTFYFLUYSH-UHFFFAOYSA-N 443.389 2.717 0 1 IFAF Cn1cc(-c2ccc(CN3C[C@@H](C(=O)N[C@H]4CCCC[C@@H]4O)Oc4ccccc43)cn2)cn1 1857637891 KWEBYQIYZWRWFC-SSPYTLHUSA-N 447.539 2.669 0 1 IFAF COc1cc2c(cc1[C@@H]1OC[C@]3(OC(C)=O)[C@@H](c4ccc5c(c4)OCO5)OC[C@H]13)OCO2 14638055 AFNJGDMUFLSCTC-MJXTXFFVSA-N 442.420 2.914 0 1 IFAF biogenic NC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)sc2c1CCOC2 64540654 WQJFHQIXQCJIBQ-UHFFFAOYSA-N 428.436 2.653 0 1 IFAF Cc1ccc(CC(=O)N2CCN(c3nc(Nc4cc(C)[nH]n4)c4cccn4n3)CC2)cc1 66074439 LTGPUQZRLFLMGW-UHFFFAOYSA-N 430.516 2.704 0 1 IFAF CCCCOC(=O)COC(=O)[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(C)C 82082520 CRNCPWJITYBOOR-LJQANCHMSA-N 446.456 2.711 0 1 IFAF O=C(c1ccccc1F)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95871629 WHMFVSQRSYIDSS-GPXNEJASSA-N 431.467 2.699 0 1 IFAF CCOc1cc2c(cc1OCC)[S@@](C)(=O)=NC(N1CCN(C(=O)c3ccco3)CC1)=N2 101763035 CZKHBVGGPKJMNZ-WJOKGBTCSA-N 446.529 2.993 0 1 IFAF Cc1cc(-c2noc([C@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)O)n3)n2)ccc1F 226130116 DBIUWIKBQRDZEO-ZOWXZIJZSA-N 428.424 2.853 0 1 IFAF CN1CCN(CNC(=O)c2[nH]nc3c2C[C@@H]2[C@H]4CCc5cc(O)ccc5[C@H]4CC[C@]32C)CC1 253884010 RKHKHZBNBPXUKB-QDQHVZQESA-N 449.599 2.620 0 1 IFAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@@H]3CCOC3)nc1-2 586911135 FFSQYYQVNVQHBF-CYBMUJFWSA-N 430.447 2.990 0 1 IFAF CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2-c2nc3cccnc3[nH]2)cc1 586933480 SQRCKRPFHCBBHZ-UHFFFAOYSA-N 435.465 2.702 0 1 IFAF O=C1COc2cc(Br)ccc2N1CCc1nc2c(S)nc(S)nc2[nH]1 587003649 VWFKSGRICSSDHZ-UHFFFAOYSA-N 438.332 2.661 0 1 IFAF C[C@H](Nc1ncnc(N)c1Cl)c1nc2cccc(Cl)c2c(=O)n1-c1cnc(N)cn1 1772622324 ZUYRSTSZRRJDEM-QMMMGPOBSA-N 444.286 2.610 0 1 IFAF CC(=O)c1cccc(S(=O)(=O)N(CCCO)Cc2cc3ccc(C)cc3[nH]c2=O)c1 8582799 BMIYUZHSXYFTQM-UHFFFAOYSA-N 428.510 2.612 0 3 IFAF O=C(C[C@H]1C(=O)NCCN1Cc1cccc(Oc2ccccc2)c1)NCCc1ccncc1 11817566 LQQLMWMWYVSGLT-DEOSSOPVSA-N 444.535 2.923 0 3 IFAF COc1ccc(-c2ccc(OC[C@H](CN3C(=O)N(C)C(C)(C)C3=O)N(O)C=O)cc2)cc1 29341082 NOJIQYLBNRETQN-SFHVURJKSA-N 441.484 2.630 0 1 IFAF O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1CSC(=S)NC1CCCCC1 40391607 FFNWHRVLDSRFEI-MRXNPFEDSA-N 445.566 2.698 0 1 IFAF O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccn1 40420689 VIYHDCFGTLGXJX-RTOPKKFASA-N 446.503 2.785 0 1 IFAF Cc1cc2ccccc2nc1N1CCN(CCCCc2nc3c(c(=O)n2N)CCCC3)CC1 59855925 LZVLTVPNYIRFTB-UHFFFAOYSA-N 446.599 2.837 0 1 IFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C 95711511 RACODSLPTPSRLF-WHSLLNHNSA-N 436.549 2.823 0 1 IFAF COC(=O)C[C@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1 95794832 YMMCQQLHTFZNMG-SLYNCCJLSA-N 438.480 2.883 0 1 IFAF CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C[C@@H]2C[C@@H]3CC[C@@H]2C3)ccc1Cl 102387028 JOLLQMKTBNRFLD-MCIONIFRSA-N 428.938 2.898 0 1 IFAF CCC/N=c1\c(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)c(O)oc2ccccc12 103667769 YQAJWPCTKDTRDG-FXBPSFAMSA-N 429.454 2.695 0 1 IFAF C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(Oc3ncccc3C(F)(F)F)cc2)n1)C(N)=O 144589672 OPAUGQXHCYRCHB-JTQLQIEISA-N 446.389 2.734 0 1 IFAF C[C@@H](Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cc(F)cc(F)c1 205048958 KBAKUJUPJZAISE-GJRQGDOSSA-N 439.426 2.935 0 1 IFAF N=C(N)NCC(=O)NCC1(Nc2cccc3ccccc23)CCN(Cc2ccccc2)CC1 299819245 BFVQVYYFEVEAPP-UHFFFAOYSA-N 444.583 2.886 0 1 IFAF CN1CCN(c2ccc(-c3nc(N(C)C)c4c(n3)N(CCCN3CCCC3)CC4)cc2)CC1 299841328 ZGLMJLLRDSNQRE-UHFFFAOYSA-N 449.647 2.810 0 1 IFAF COC(=O)[C@@H]1CC(=O)[C@H](C(=O)OC)c2c1nc1ccc(O)c3c1c2-c1ccccc1C3=O 586990865 GZXBSPMVOLZPEC-BLVKFPJESA-N 431.400 2.638 0 1 IFAF Cn1cc(-c2cccc(Br)c2-n2c(O)ccc2OCC[C@H](N)C(=O)O)cn1 587936911 YWOIDBSYHMHNTD-AWEZNQCLSA-N 435.278 2.527 0 1 IFAF COc1ccc(/C=C/C(=O)NCCNC(=O)/C=C/c2ccc(OC)cc2OC)c(OC)c1 653745174 ZBZQIIDMOBLTPZ-MKICQXMISA-N 440.496 2.680 0 1 IFAF CN1C(=O)S/C(=C\c2cc(OCc3cnc(=N)[nH]c3)c(O)cc2Br)C1=O 1857540347 HHULADAVMILGEX-DXNYSGJVSA-N 437.275 2.602 0 1 IFAF COc1ccc(CNC(=O)C[C@@H]2[C@H](O)CC[C@H]3[C@]2(C)CC[C@@H]2O[C@@H](CN)OC[C@]23C)cc1 2356822828 GFZWVZYDFKBVFA-NEOSKPGVSA-N 446.588 2.595 0 1 IFAF O=C(NC[C@@H](NS(=O)(=O)OCC(Cl)(Cl)Cl)c1ccccc1)C(F)(F)F 12473225 HQKMNRGEMWIHBN-SECBINFHSA-N 443.658 2.627 0 3 IFAF COc1ccc(C(=O)[C@H]2[C@H]3[C@H](C(=O)[C@H]4OC[C@@H]3O4)[C@@H]3C=Cc4ccccc4N32)c(OC)c1 13813066 SENZXLJEQCKYHY-ZNCFWGRPSA-N 433.460 2.727 0 1 IFAF O=C(c1ccco1)N1CCc2cc(S(=O)(=O)N3C[C@H](c4cccs4)NC3=O)ccc21 28463957 QHXAXKSLTKRPSH-OAHLLOKOSA-N 443.506 2.999 0 1 IFAF CC(=O)N[C@@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C1 29341240 URXJABSIYDEKKS-CQSZACIVSA-N 427.407 2.682 0 1 IFAF CC(=O)c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC(=O)N4)CC2)cc1 95571653 GWMCAFDQTPYEQA-UHFFFAOYSA-N 427.526 2.675 0 1 IFAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@H]1CO 95675184 WYLNQZCZILOHII-SQNIBIBYSA-N 441.450 2.914 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)c1cccnc1)CC31CCN(C)CC1 95865607 JLVNUYSZYNAXIF-NRFANRHFSA-N 434.540 2.735 0 1 IFAF O=C(NN1C(=O)c2ccccc2C1=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1 103288622 JQIFUOHHWMKZEH-UHFFFAOYSA-N 429.388 2.578 0 1 IFAF CC[C@@H](C)NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CC2)C1 103712428 XUVDRLNSIDTRLT-NUJGCVRESA-N 447.601 2.690 0 1 IFAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)[C@H]1CCCOC1 116880182 RBGONAOLWTWGIH-PCCBWWKXSA-N 442.604 2.630 0 1 IFAF Cc1nc(C)c(-c2ccc([C@H]3CC[C@H](CC(=O)NS(C)(=O)=O)CC3)cc2)nc1C(N)=O 253994527 HVPWRRGQIWGFTH-WKILWMFISA-N 444.557 2.599 0 1 IFAF 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2.536 0 1 IFAF COc1ccccc1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3cccnc23)C1 6577544 CRRGYIAOFWLBPC-IBGZPJMESA-N 439.537 2.961 0 3 IFAF Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2CCCC[C@@H]2C)C1 250993118 PPZYXLPJPZNQIS-LTAJHLDZSA-N 438.594 2.611 0 3 IFAF COc1nc2ccc(NC(=O)N3CCC[C@H](C(=O)N4CCCCC4)C3)cc2nc1OC 28702975 RIKGHDVUNUAVKS-HNNXBMFYSA-N 427.505 2.903 0 1 IFAF N[C@@H](C(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1 43013395 VQTDLKUNWPJQBR-LADGPHEKSA-N 435.524 2.603 0 1 IFAF COc1ccccc1N1CCN(C[C@@H](O)CCNC(=O)c2cc3cc(F)ccc3[nH]2)CC1 66136700 XUAZJBFALQHOFB-IBGZPJMESA-N 440.519 2.619 0 1 IFAF CSCCNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4C[C@@H](F)CN4)c(F)c3)n2n1 72177710 BBCVPQMXAMCWDQ-CABCVRRESA-N 446.527 2.740 0 1 IFAF NC(=O)[C@@H](CCC(F)(F)F)N(CC1CCOCC1)S(=O)(=O)c1ccc(Cl)cc1 73158069 NAUFYJYYOZPDMK-OAHLLOKOSA-N 442.887 2.954 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC3CC3)N(Cc3ccccc3)[C@@H]21 95880832 XKQSDEMXEMVSCG-DRYKJFKOSA-N 433.552 2.571 0 1 IFAF 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2.740 0 1 IFAF CC(C)=CC(=O)O[C@H]1[C@@H](O)[C@]2(C)[C@H]([C@@H](C)O)CC[C@@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 2356530682 PVDJUIWLHWTBRV-YNFJWIDFSA-N 448.600 2.881 0 1 IFAF Cc1ccc(C)c(Cn2[nH]nc3c(=O)nc([C@@H]4CCCN(C(=O)c5ccco5)C4)nc2-3)c1 104179573 PQNZAQFPAYSOAZ-MRXNPFEDSA-N 432.484 2.744 0 3 IFAF CN1CCN(c2nc(NCCCc3ccccc3)nc(NCc3ccc(O)cc3)n2)CC1 12353893 RTJMIJZJDCZBFG-UHFFFAOYSA-N 433.560 2.986 0 1 IFAF COc1c(N2C[C@H](C)N[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(O)cc3)c12 28458337 NDKPIOJPYHEYFF-BETUJISGSA-N 441.459 2.729 0 1 IFAF CC(C)(C)[C@H]1C(O)=C(C2=NS(=O)(=O)c3ccccc3N2)C(=O)N1Cc1ccccn1 40764043 BRDHLAMUNUCOII-GOSISDBHSA-N 426.498 2.864 0 1 IFAF O=c1ccn([C@H]2CC[C@@H](CO[P@@](=O)(Oc3ccccc3)Oc3ccncc3)O2)c(=O)[nH]1 43020405 BXHVBXTXTTYMQJ-DDZAJARCSA-N 445.368 2.892 0 1 IFAF Cc1ccccc1-c1nc(C(=O)N2CCC[C@@H](C(=O)OCCOCCN(C)C)C2)co1 82069625 IKBNVRFBTTYRQY-GOSISDBHSA-N 429.517 2.624 0 1 IFAF COCC(=O)NCCCNc1nc(NCc2cccs2)c2cc(OC)c(OC)cc2n1 82118716 GXIPYQUYEYYTOW-UHFFFAOYSA-N 445.545 2.885 0 1 IFAF Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 95709742 VYOSUMRPPPYIFL-JBYIUTFZSA-N 432.586 2.992 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3cccc(F)c3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95716461 RRAAPCWBFROPFN-PZPWOCDFSA-N 429.492 2.586 0 1 IFAF CO[C@@H]1[C@@H](O)CC(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]3/C=C(\C)CC[C@H]1O 238757161 VDFBOYQHOXIVOC-PEOYWXOCSA-N 433.589 2.782 0 1 IFAF C[C@H](CO)NC(=O)[C@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 299880037 LQKXYRBYLKNMGK-NSISKUIASA-N 428.529 2.874 0 1 IFAF O=S(=O)(NCCc1nc2c(S)nc(S)nc2[nH]1)c1c(Cl)cccc1Cl 586943128 WEOQCFOWQBINPT-UHFFFAOYSA-N 436.371 2.758 0 1 IFAF COc1cc(Br)c([C@H](N)c2nc3ccc(S(=O)(=O)O)cc3[nH]2)cc1OC 586976024 RXHPLVUDCLYUQF-HNNXBMFYSA-N 442.291 2.637 0 1 IFAF CCOC(=O)[C@@H]1C[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)[C@H](C(=O)OCC)CC1=O 587524419 OFZKHHVSIVTRJD-NXMSCROESA-N 428.481 2.991 0 1 IFAF Cc1noc(C)c1-c1cc(N2CCN(C)CC2)nc2c1ccn2S(=O)(=O)CC(C)C 653842867 STYYKXJXEIVGHH-UHFFFAOYSA-N 431.562 2.894 0 1 IFAF NC(=O)c1cnn(-c2ccc(-n3cc(-c4cccc(C(=O)O)c4)nn3)cc2)c1C(F)(F)F 1857632196 OXSSKSAQYXTLKC-UHFFFAOYSA-N 442.357 2.936 0 1 IFAF O=S(=O)(N[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)C[C@@H](O)[C@H]1O)c1ccc(Cl)cc1 2356286559 FBOMDQDHNJFWIP-YLFCFFPRSA-N 435.851 2.915 0 1 IFAF COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CCC(=O)[C@H]1CC=CCCOC(C)=O 2356390558 HAJLPDSRAPSTLY-HKBOAZHASA-N 429.513 2.772 0 1 IFAF O=c1c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1 4238321 UFQJZOKSVBDQCC-UHFFFAOYSA-N 445.498 2.996 0 1 IFAF COC(=O)N[C@H]1CSCON2CCc3c([nH]c4cc(Br)c(O)cc34)[C@@H]12 15209803 CSGQYPRAGAJCNS-SWLSCSKDSA-N 428.308 2.896 0 1 IFAF biogenic COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)OCCN(C)C)[C@H](C)[C@@H]3C(=O)C[C@H]21 34114934 COOVABWZUIWIFI-ARWJVGBNSA-N 449.588 2.609 0 1 IFAF O=C(NCC1CCCCC1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2ccc(F)cc2)c3=O)[C@@H]1CO 95879265 NSAAJAKUTQHNJA-JFJDKTSWSA-N 439.531 2.602 0 1 IFAF C[C@H](NC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1)c1ccccc1 95879376 XKBCNMWGRIYQHJ-ULYIJPBSSA-N 443.547 2.890 0 1 IFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1CC1CC1 95881487 CGXNZKQEBMYQRR-PJIZGREPSA-N 439.531 2.554 0 1 IFAF CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21 95891948 BPZMSPNAHXLDCN-YFVAEKQCSA-N 438.480 2.723 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)[C@@H]1C[C@@H]2C=C[C@@H]1C2 169294899 ZFIUKVORRNKVIP-ZHALLVOQSA-N 432.542 2.864 0 1 IFAF CCS(=O)(=O)N[C@@H]1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 205482056 PTSXTSUAZSPCBY-JAVNYVMFSA-N 434.602 2.941 0 1 IFAF COc1ccc([S@@](=O)[C@@H]2CC(=O)O[C@@H](C)CCCC=C[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1 253851913 LNLIDCISFIYWLB-JCLRATTMSA-N 436.570 2.981 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOC(C)(C)C4)n3)C2)cc1 261105066 HIRZPGLSQMCZNM-LAUBAEHRSA-N 439.560 2.947 0 1 IFAF O=C(NCCN1C[C@@H]2CC(n3c(=O)[nH]c4ccccc43)C[C@H]2C1)c1ccc(F)c(F)c1 299836276 NBFIGLOBSRAMFW-HOTGVXAUSA-N 426.467 2.921 0 1 IFAF O=S(=O)(NCc1nc2cc(-n3cccn3)c(F)cc2[nH]1)c1ccc(F)c(F)c1F 587134377 QHTYTRJZZHXLAH-UHFFFAOYSA-N 425.367 2.784 0 1 IFAF CC(C)(C)OC(=O)[C@H](N)CCc1nc2c(I)cnc(Cl)c2[nH]1 587256468 JMZHLRDZCYAKCL-MRVPVSSYSA-N 436.681 2.818 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](/C=C2\NCCNC2=O)(c2ccccc2)N1 587796632 QPHSGCNGFJIEAO-GBMCWBEDSA-N 430.321 2.969 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCCC[C@H]2N2CCS(=O)(=O)CC2)N1 587842886 GZNGNKLLVREWNK-UPRAQXHNSA-N 445.398 2.991 0 1 IFAF COc1cc2c(cc1OC)[C@](C)(CN1C(=O)c3ccccc3C1=O)NCC21CCOCC1 963189694 PULIXFBJONAMDU-DEOSSOPVSA-N 436.508 2.867 0 1 IFAF CC(=O)O[C@@H]1C=C2C(=O)OC[C@]2(O)[C@]2(C)C[C@H](OC(C)=O)[C@@H]3C(C)(C)CCC[C@@]3(C)[C@H]12 2356634952 PLZQGNUEUWYONM-FDNGOKIGSA-N 434.529 2.937 0 1 IFAF O=C(C(=O)N1CCC(CNC(=O)[C@@H]2COc3ccccc3O2)CC1)c1cc2ccccc2o1 199720435 AVHDVUAQOJLKCW-QFIPXVFZSA-N 448.475 2.810 0 3 IFAF COc1ccc([C@@H]2Cc3c(C(=O)O)cccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 13450852 FPPLVKJSUYPOCO-SIKLNZKXSA-N 440.496 2.560 0 1 IFAF CCN1CCN(C(=O)[C@@H]2c3cc(OC)c(OC)cc3C(=O)N(C)[C@@H]2c2cccs2)CC1 20114183 VYEOXMJZIYFXMC-NHCUHLMSSA-N 443.569 2.840 0 1 IFAF O=C1[C@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)CC12Cc1ccccc1C2 36221790 WLGQGKOZUDOESI-JLGHAOBZSA-N 443.543 2.921 0 1 IFAF COc1ccccc1CNc1nc(Nc2ccc(N3CCOCC3)cc2)ncc1C(N)=O 40894016 RODYBVRGIWUXPS-UHFFFAOYSA-N 434.500 2.776 0 1 IFAF Cn1c(N2CCN[C@H](c3ccccc3Br)C2)nc(-c2ccncc2)cc1=O 116779114 OKUAKVZORMDHJT-SFHVURJKSA-N 426.318 2.756 0 1 IFAF C[C@H](O)[C@@H](C)Nc1nc(Nc2ccc([S@@](=N)(=O)CCO)cc2)ncc1Br 146791345 KJSJBGZSEZVHMS-FEEKEVSISA-N 444.355 2.562 0 1 IFAF O=S1(=O)N(C[C@H](O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCN1C1CCC1 149371647 DTIGTYWEWYMNJV-KRWDZBQOSA-N 435.496 2.849 0 1 IFAF O=C(C[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1)c1ccccc1 169340712 DCENFPWCMUYULS-AREMUKBSSA-N 438.439 2.943 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(Cl)c(Cl)cnc3[nH]2)[C@H](C)O)cc1 586935624 FNOYNQMIRXPPQE-ISVAXAHUSA-N 431.301 2.674 0 1 IFAF Oc1nc(O)c(I)c(-c2nc3ccc(Br)cc3[nH]2)n1 587181902 HMFAMUBJDDCQPS-UHFFFAOYSA-N 433.003 2.798 0 1 IFAF CN(C)[C@H](Cn1c(O)cc([C@H](CC(=O)O)C(=O)O)c1O)c1cccc(Br)c1 587941304 UAOUFHGMCZYVMJ-UONOGXRCSA-N 441.278 2.608 0 1 IFAF CCOC(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)CC[C@@]12c1c(cnn1C)CCN2C 963956570 YOPZWLNFSQWTID-RDPSFJRHSA-N 440.544 2.715 0 1 IFAF Cn1cnc2nc(-c3c[nH]c4ncc(F)cc34)[nH]c(=N[C@@H]3[C@@H](C(=O)O)[C@H]4C=C[C@H]3CC4)c21 1857554486 WAYDSOPQOXNVLP-GREKMHCPSA-N 433.447 2.545 0 1 IFAF CN1C(=O)[C@H](NC(=O)CCc2ccccc2)N=C(c2ccc(C(N)=O)cc2)c2ccccc21 13486997 OOVVSKBUOJQGAE-RUZDIDTESA-N 440.503 2.674 0 1 IFAF Cc1cc2c(cc1C)C(=O)N(NC(=O)c1ccc(N3C(=O)[C@@H]4CC=CC[C@H]4C3=O)cc1)C2=O 28523370 GSNUGZMQTMFXLE-QZTJIDSGSA-N 443.459 2.700 0 1 IFAF COC(=O)N[C@@H]1CSCON2CCc3c([nH]c4cc(Br)c(O)cc34)[C@H]12 31495299 CSGQYPRAGAJCNS-DOMZBBRYSA-N 428.308 2.896 0 1 IFAF biogenic CCC[C@H]1C(=O)N([C@@H](CCC(=O)OC)Sc2ccc(Cl)cc2)S(=O)(=O)N1C 40877869 AITWOGXCAJAHPU-LSDHHAIUSA-N 434.967 2.899 0 1 IFAF CCOC(=O)c1cc(Cl)cc(Cl)c1OCCCON1C(=N)NC(=N)NC1(C)C 45229408 KNDIZSHEXFLXIB-UHFFFAOYSA-N 432.308 2.971 0 1 IFAF O=C(C1CCN(CCc2ccncc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 58592367 BJLDKCODBKPRQX-UHFFFAOYSA-N 433.556 2.843 0 1 IFAF COc1ccccc1N1CCN(CCn2c(O)nc3c(-c4ccccc4)c[nH]c3c2=O)CC1 72113800 OGSNWYAXTVXXMS-UHFFFAOYSA-N 445.523 2.928 0 1 IFAF O=C(c1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95795030 ZLPGUURDRHYGHW-WPFOTENUSA-N 431.467 2.699 0 1 IFAF CN1C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21 95892171 JITNZFCIXRRHJK-KVSKMBFKSA-N 431.489 2.606 0 1 IFAF CC(C)(O)Cn1cc(S(=O)(=O)c2ccc(NC(=O)[C@@H]3C[C@H]3c3cccnc3)cc2)cn1 103241081 DWESTEFUFUVYNX-VQTJNVASSA-N 440.525 2.624 0 1 IFAF CN1C(=O)[C@]2(N=C1N)c1cc(-c3cccc(OC(F)F)c3)c(F)cc1O[C@H]1CCOC[C@@H]12 103253307 AGVFDFBUWYREPQ-YHEJKZAPSA-N 447.413 2.874 0 1 IFAF Cn1c(N2CCO[C@@H](c3ccc(-c4nnco4)cc3)C2)nc(-c2ccncc2F)cc1=O 113091932 LKUAAUVZUYQEBR-LJQANCHMSA-N 434.431 2.609 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)cnc3[nH]2)C(C)C)cc1 586933495 SYAPFNNWZJJXOU-KRWDZBQOSA-N 435.937 2.923 0 1 IFAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4cccc(S(=O)(=O)N(C)C)c4[nH]3)cc2N1 587123580 IXHQUPQSWUALQQ-ZANVPECISA-N 428.440 2.984 0 1 IFAF CCn1ccc([C@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)n1 587579626 FBYARZPSGWBDFW-CVDCTZTESA-N 436.420 2.598 0 1 IFAF Cc1c([C@@H](O)CN2CCC3(CC2)CN(c2ccns2)C(=O)O3)ccc2c1COC2=O 1772652610 AXGWMCUXLYZWRM-KRWDZBQOSA-N 429.498 2.647 0 1 IFAF CC=C(C)C(=O)O[C@@H]1[C@H](O)[C@H]2[C@@H](CC=C3C[C@@H](O)CC[C@@]32C)[C@]2(O)CC[C@H]([C@@H](C)O)[C@@]12C 2356572490 CGEBAXKFWPIOLH-KQGHXXQISA-N 448.600 2.881 0 1 IFAF COC[C@@H]1CCCN1C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1ccc(N(C)C)cc1 2356743449 DLVSOWXNCQACSU-JFSTXAPLSA-N 445.677 2.860 0 1 IFAF COc1ccc2c(c1OC)C(=O)N/C2=C\c1c(CCN(C)C)cc2c(c1OC)OCO2 5851338 FNVOXTXQQPJYRS-WJDWOHSUSA-N 426.469 2.787 0 1 IFAF endogenous,in-man O=C(Nc1ccncc1)[C@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1 20235439 ADRNPUSZBRQDBG-QGZVFWFLSA-N 425.495 2.745 0 1 IFAF O=S(=O)(CCc1ccccc1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1 26835402 GNGKCZAXIBDMIT-QHCPKHFHSA-N 425.554 2.932 0 1 IFAF COc1ccc2c(c1)CO[P@](=O)(OC[C@@H]1CC[C@@H](n3cnc4c(N)ncnc43)O1)O2 29329276 KIVOXFXIRSBNQB-ZBBOKVIYSA-N 433.361 2.829 0 1 IFAF Cn1cc(C(=O)O)c(=O)c2ccc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)nc21 45253094 LTZDZLGLKMLRND-UHFFFAOYSA-N 432.402 2.977 0 1 IFAF Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@@H](O)c3ccncc3)nn2)CC1 45335848 DLPFHBFBUBWLBM-JOCHJYFZSA-N 445.523 2.743 0 1 IFAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCCCN2)sc1CO 84757978 PLCPYCCXJPMGGA-GOEBONIOSA-N 440.928 2.674 0 1 IFAF CCCCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COCC(F)(F)F)ccc21 95601932 AJJFEZDYZOETDJ-ZDUSSCGKSA-N 448.463 2.748 0 1 IFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1ccccc1OC)CC31CN(C(C)=O)C1 95661283 GORXVTYAZVGSBL-NRFANRHFSA-N 435.524 2.834 0 1 IFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CC1)CC31CN(Cc2nccs2)C1 95665940 IOCDAFHTXXHHPV-SFHVURJKSA-N 438.553 2.672 0 1 IFAF O=C(CCCCCCCCCCF)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 103255475 HNXLMQHTDLMFEO-ZTFGCOKTSA-N 449.470 2.548 0 1 IFAF Cc1c(Cc2ccc(S(=O)(=O)c3ccccc3)cc2)c2c(n1CC(=O)O)CCNC2=O 205462868 YHTDOUCREIGWLO-UHFFFAOYSA-N 438.505 2.591 0 1 IFAF Cc1ccc(/C=C\S(=O)(=O)NCc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)cc1 586941499 UIXBULLXEMYWCD-ZROIWOOFSA-N 425.558 2.713 0 1 IFAF O=C(N[C@H](Cc1nc2c(F)cnc(Br)c2[nH]1)C(=O)O)OCc1ccccc1 587202203 GOHFVQSYCJRVRU-LLVKDONJSA-N 437.225 2.782 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CCOc3ccc(S(N)(=O)=O)cc32)N1 587840463 LIIOBOFFERMBBS-MLCYQJTMSA-N 441.322 2.796 0 1 IFAF C[C@]1(Cn2nc(Br)nc2Br)NCCc2c(C(=O)O)cccc21 963120404 HNKVXZFRKJUJCW-CQSZACIVSA-N 430.100 2.562 0 1 IFAF Cn1c(=O)n(C[C@H]2CC2(F)F)c2ccc(C3=C[C@H]4CC[C@H]3CN4C(=O)c3ccon3)nc21 1772645614 WSMLYHXZMALWCQ-BFHYXJOUSA-N 441.438 2.696 0 1 IFAF C[C@@H]1COC[C@@H](C)N1c1nc(-c2c[nH]c(=N)cc2C(F)F)nc(N2[C@H](C)COC[C@H]2C)n1 1857772781 SYNQDGJEQJWLTR-AAVRWANBSA-N 449.506 2.511 0 1 IFAF CCCCN1[C](N)C(C(=O)NCCc2ccc(OC)cc2)=Cc2c1nc1ccccn1c2=O 2356819376 MYBZGSOTKCCRAH-UHFFFAOYSA-N 446.531 2.514 0 1 IFAF Cc1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c1 9432348 YAQQQBAJVYIBMA-UHFFFAOYSA-N 443.525 2.674 0 3 IFAF C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)COc2ccc(Cl)cc2Cl)C1 61925994 FLJNZDMJPYIIMG-SFHVURJKSA-N 449.356 2.609 0 3 IFAF C[C@@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)Cc1cccs1 61926253 ZGQQHWJPNIXOHQ-SFHVURJKSA-N 426.947 2.581 0 3 IFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2ccccc2OC(F)(F)F)C1 61926870 QZNXWHWMNURWCD-QGZVFWFLSA-N 436.452 2.684 0 3 IFAF COc1cccc(S(=O)(=O)N2CCO[C@@]23CCN(C(=O)Nc2ccccc2)C[C@@H]3F)c1 73138655 FIUPMMAMNDLSNH-PZJWPPBQSA-N 449.504 2.688 0 1 IFAF CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21 95888983 TWGQTZVXTXKCHY-YJLNNSPDSA-N 444.509 2.785 0 1 IFAF Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(CCCO)nc5)n4)CCC3)cn2)cn1 96175520 GAKXUYGSSWZJQM-UHFFFAOYSA-N 429.484 2.961 0 1 IFAF COC(=O)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@@H]2CC(NC(=O)NC2CCCCC2)C3)cc1 100460314 AFFSTIGIZRAUDK-RTBURBONSA-N 449.573 2.789 0 1 IFAF Cc1ccc(/C=C/C(=O)N[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(C)[C@H]3C6)cc1 101096834 JRFZMFGBYRTYRZ-ZJRABOARSA-N 444.531 2.891 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3nccc(-c4cccs4)n3)C[C@@H]2C1 116822181 OURQUHFKKTXQAQ-CALCHBBNSA-N 443.536 2.994 0 1 IFAF COc1cc(-n2cnn3cc(-c4ccc(Cl)cc4)cc3c2=O)ccc1OC[C@@H](O)CO 140542894 ZTTUKNMWECNHED-SFHVURJKSA-N 441.871 2.546 0 1 IFAF COC(=O)[C@@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@@H](OC)[C@@H]1OC 169302396 FPGCYQVKNKEGRQ-SBXPTSTLSA-N 428.529 2.935 0 1 IFAF CCCCOc1cc(C(=O)N2CCN(CCOC(=O)CC)CC2)nn1-c1ccccc1 169331472 PIWWMZQYAWMTSE-UHFFFAOYSA-N 428.533 2.762 0 1 IFAF CCc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](NC(C)=O)C5)c34)cnn2C)cc1 169706082 JGDAUMIXIUXNIR-SFHVURJKSA-N 444.543 2.708 0 1 IFAF C[C@@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(OCC(F)(F)F)cn1 221678657 BDQMYRKYRKFFNS-GPCCPHFNSA-N 445.373 2.831 0 1 IFAF CS(=O)(=O)Nc1ccccc1Cc1nc2cc(I)cnc2[nH]1 586950013 LYVMEQLFKYOOBN-UHFFFAOYSA-N 428.255 2.525 0 1 IFAF CC(C)(C)c1ccc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2n1 587186162 SRCLAKDPXHVMFW-UHFFFAOYSA-N 425.230 2.808 0 1 IFAF NC(=O)c1cc([C@@]2(c3ccccc3)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c[nH]1 962635026 NWDSXBSOHINQBD-GHTZIAJQSA-N 445.397 2.903 0 1 IFAF O=C(NCc1ccccc1)NC[C@@H]1O[C@H](Cc2cc(-c3cccc(O)c3)on2)CC[C@@H]1O 2356458617 PKKCUFFYIYWBBI-FUDKSRODSA-N 437.496 2.998 0 1 IFAF CN(C[C@@H]1CCCN2CCCC[C@@H]12)C(=O)Cn1ccc2c(NS(C)(=O)=O)cccc21 2356762414 XKTQDBBWMFLOPX-PXNSSMCTSA-N 432.590 2.736 0 1 IFAF CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccccc3)[C@H](O)CC[C@@H]2[C@]1(C)CO 43553735 GRNHXBHXQBSANN-DUTOMDFXSA-N 446.588 2.993 0 1 IFAF biogenic Cc1cc(N2C[C@H]3CN(C(=O)c4ccccc4-c4nnc[nH]4)C[C@@H]3C2)nc(C(F)(F)F)n1 116821490 CSZDQGGZBSSMNQ-KBPBESRZSA-N 443.433 2.797 0 1 IFAF O=C(N[C@@H](CC1CC1)C(=O)N[C@H]1CC[C@@H](O)C1)c1ccc(C2CC2)c(OCC2CC2)n1 143387692 TYWQLBBPYFLOGS-UEXGIBASSA-N 427.545 2.676 0 1 IFAF O=C(Cc1ccccc1)O[C@@H]1C=C[C@H](n2ccc(=O)n(Cc3cc(F)cc(F)c3)c2=O)C1 169324089 IQINZRGAIPRWBK-LEWJYISDSA-N 438.430 2.992 0 1 IFAF CCn1ccc(C(=O)C[C@]2(C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587764450 PZQNYIIVWPQLJY-WLRWDXFRSA-N 438.297 2.980 0 1 IFAF Cc1ccc(-c2noc([C@@H](C)Nc3nccc(N4C(=O)OC[C@H]4[C@@H](C)O)n3)n2)cc1F 1772603897 CQNIUVQCNAZHDZ-JMSVASOKSA-N 428.424 2.853 0 1 IFAF CCOc1ccc(C(=O)N2CCCC2)cc1CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C 1857544958 OUQXVRGFMGCWNL-QFIPXVFZSA-N 439.556 2.830 0 1 IFAF C[C@@]1(C(=O)NS(=O)(=O)Cc2ccccc2C(F)(F)F)CCN1C(=O)c1ccccc1 61904309 VLPJNKLDKYHCRG-IBGZPJMESA-N 440.443 2.956 0 3 IFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCCN(C(=O)c2cccnc2Oc2ccccc2)C1 61926662 IDGIDTXEENLUEM-JOCHJYFZSA-N 445.541 2.972 0 3 IFAF CCOc1ccc(-n2cc(C(=O)NCCN(C)C)c3cc(OC)c(OC)cc3c2=O)cc1 3660470 LFRDGJHUFDGWHX-UHFFFAOYSA-N 439.512 2.698 0 1 IFAF COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CCN1CCCC1 8017390 HMZARAZFAWELQM-UHFFFAOYSA-N 438.576 2.997 0 1 IFAF CCN(C[C@@H]1CCCO1)C(=O)C[C@]1(c2ccccc2)CC(=O)N(Cc2ccncc2)C1=O 12247007 PZFRPNZXSZVABS-SQJMNOBHSA-N 435.524 2.696 0 1 IFAF CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OCC)[C@H]1c1ccc(Br)cc1 13154659 NTNFVQUAJMSDFP-FPXQBCRKSA-N 427.291 2.615 0 1 IFAF CNC(=O)[C@@H]1Cc2c([nH]c3c(C)cccc23)[C@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 45323152 NHJHKSZFYRFJIO-KKSFZXQISA-N 444.413 2.831 0 1 IFAF CN(C)CCCCOC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085461 PEBUQEJLTHQMOR-QGZVFWFLSA-N 429.473 2.560 0 1 IFAF CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]2N1CCC 95881145 SSDDIBPQEBIRNN-MPJJRAAHSA-N 427.520 2.554 0 1 IFAF COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)[C@@H]1c1cccc(OCc2no[n+]([O-])c2C)c1 100049450 JZPPDCTZLHNIMM-ZMESVYRVSA-N 429.429 2.617 0 1 IFAF Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@@H]4[C@H]5CC6C[C@@H]4C[C@@](O)(C6)C5)n3)c2)cn1 101503625 KADWYJUBGMHRCN-FYAHDTEASA-N 444.539 2.796 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1[C@@H]1C[C@H](O)CCO1 221435297 FNLISFUAEAHHEQ-RNCFNFMXSA-N 435.456 2.869 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C=C[C@@H]42)CC1 253674419 SPQLZFKUEFXYHP-AEQMUBOASA-N 447.579 2.817 0 1 IFAF N[C@@H](Cc1ccc(I)cc1)c1nc2c(S)nc(S)nc2[nH]1 587185572 LWYPPICLDRXTLQ-QMMMGPOBSA-N 429.312 2.777 0 1 IFAF N=C(N)c1cccc(N2C[C@@H](CO)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1 653724806 YNTWFQFGHYXDEM-NRFANRHFSA-N 435.572 2.733 0 1 IFAF COc1cc(-c2cnc3cnc(-c4ccc(NCCN5CCOCC5)nc4)cn23)ccc1O 653765593 HEDHQKQVFFVVIQ-UHFFFAOYSA-N 446.511 2.917 0 1 IFAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](C(=O)O)(c2cnn(-c3ccccc3)c2)N1 962968724 DOAPTXOJGMZVOU-MGPUTAFESA-N 433.798 2.731 0 1 IFAF CCc1ccc([C@H]2c3cc(O)ccc3C[C@@H](C(=O)O)N2C(=O)[C@@H](N)Cc2ccccc2)cn1 963689102 YHVMKKQJRRKJSW-HJOGWXRNSA-N 445.519 2.847 0 1 IFAF CN1C[C@@H](NC(=O)c2ccc(F)cc2)CCC[C@@H](C(=O)N(C)Cc2cccnc2)CC1=O 2356446862 HWPHGUPADXMQET-CTNGQTDRSA-N 440.519 2.626 0 1 IFAF COc1cc2c(cc1OC)n(CC(=O)N[C@H]1CCC[C@@H](C)[C@@H]1C)n1c(C)cc(=O)nc21 2948083 RSWNBAOCGLPMLX-KMFMINBZSA-N 426.517 2.916 0 1 IFAF COc1ccccc1N1CCN(Cc2ccc(CN(C)S(=O)(=O)C(C)C)n2C)CC1 13743842 NQRLHKAPPFBDJH-UHFFFAOYSA-N 434.606 2.526 0 1 IFAF COc1cc2c(cc1OC)[C@H](COCCN1CCN(c3ccccn3)CC1)OCCC2 26003661 YFAZKIKYVHZFGA-QHCPKHFHSA-N 427.545 2.942 0 1 IFAF CNCCCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H]1CCCN1[C@H]2c1cc(-c2ccc(Cl)s2)on1 59062361 DHFUNDAWHJTJIR-JUKXBJQTSA-N 434.949 2.786 0 1 IFAF CN1C(=O)N(c2cc(C(F)(F)F)ncn2)C[C@H]1C(=O)NCc1ccc(F)c(F)c1Cl 95565439 NKOVRTRXVRFXIM-JTQLQIEISA-N 449.767 2.984 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)Cc3ccccc3)cc2C1=O 95850608 VABJLQQHMRLJOL-IEGUWTFLSA-N 439.556 2.650 0 1 IFAF Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)cn3CCN3CCN(C)C3=O)nc2n1 113419615 BOVVUYOCMYGSHB-UHFFFAOYSA-N 444.543 2.757 0 1 IFAF Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc(NC(=O)NC3CC3)cc2)c1 114077630 LMXYYMDFPJEEJA-UHFFFAOYSA-N 433.516 2.739 0 1 IFAF CO[C@H]1[C@@H](O)CC/C(C)=C\[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)NC(=O)[C@@]23C(=O)C[C@@H]1O 169290445 VDFBOYQHOXIVOC-FQMZTMETSA-N 433.589 2.782 0 1 IFAF NC[C@H]1CN(c2ccc3nc(C(F)(F)F)nn3n2)C(=O)C[C@@H]1c1cc(F)ccc1F 169312422 BFZWIZMWYADBCE-ONGXEEELSA-N 426.349 2.517 0 1 IFAF C[C@@H]1CN(Cc2ccc(F)c(F)c2)C[C@@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 205450749 BECBIXJSTIGKCD-CJNGLKHVSA-N 429.471 2.825 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)N[C@@]3(CCc4ccccc43)C2=O)CC1 473104930 QGKLLEYCXJRYRS-AREMUKBSSA-N 448.567 2.991 0 1 IFAF CS(=O)(=O)c1ccc(C2=C(Br)c3nc4nc(O)nc(O)c4cc3C2)cc1 587562694 ITBWOGAZNJIPQE-UHFFFAOYSA-N 434.271 2.659 0 1 IFAF O=c1nc(O)ccn1[C@H]1CC[C@@H](CO[P@](=O)(Nc2cccnc2)Oc2cccnc2)O1 1857558195 DRMBKEXZZTXOMQ-KGGRTRCXSA-N 445.372 2.732 0 1 IFAF O=C1O/C(=C\Cn2cc(CCO)nn2)C(OCc2ccccc2)=C1OCc1ccccc1 1857579041 MSUJSTGCJYYZSH-NHDPSOOVSA-N 433.464 2.899 0 1 IFAF COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H]1CCC(=O)[C@@H]1CC=CCCOC(C)=O 2356390559 HAJLPDSRAPSTLY-NJYVYQBISA-N 429.513 2.772 0 1 IFAF O=C1C[C@H](C(=O)N(C[C@@H]2CCCO2)[C@H](C(=O)NC2CCCCC2)c2ccncc2)CS1 169299277 LNKWBWHOWAEXJE-CUWPLCDZSA-N 445.585 2.859 0 3 IFAF CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccccc3)[C@H](O)CC[C@H]2[C@]1(C)CO 43553736 GRNHXBHXQBSANN-KHODRUNXSA-N 446.588 2.993 0 1 IFAF biogenic Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)[C@H]3c1cccc(NS(C)(=O)=O)c1 45390200 AAHPBNMVPLBKMA-QFIPXVFZSA-N 426.542 2.671 0 1 IFAF O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@@H](C4)[C@H]3C2=O)c(Cl)c1 103072245 ZVHOYPCLWZOCNU-WCNQBOSDSA-N 434.879 2.963 0 1 IFAF O=C1NC[C@H](O)Cn2c1c(I)c1ccc(OCc3ccccc3)cc12 169352556 PUPIJSHNLLPDIJ-ZDUSSCGKSA-N 448.260 2.929 0 1 IFAF CN(C)C(=O)c1cccc(NC2=N[S@](=O)N=C2N[C@@H](c2ccco2)C2(C)CC2)c1O 253666597 CMANXHXTSWTYRG-DFYVNMARSA-N 429.502 2.619 0 1 IFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cc(Cl)ncc3[nH]2)cc1 586939786 FRJQGSBIFVRVGX-INIZCTEOSA-N 433.921 2.562 0 1 IFAF COc1cccc2c1OC[C@H](N)[C@]21N[C@@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963200087 XTEHGQNWWUPEIX-ALKREAHSSA-N 442.821 2.930 0 1 IFAF CCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc([C@@]34CCOC[C@@H]3C4)n2)cc1 1857584517 OVQKXJGLDKVMMI-YCRPNKLZSA-N 430.530 2.508 0 1 IFAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)Cc3ccccc3)[C@H](C)[C@H]2[C@H]1O 2356311461 UIYBYOQFZGGRHH-KYXZAKJKSA-N 444.616 2.936 0 1 IFAF COc1cccc(C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@@H]2C(=O)NCc2ccccc2)c1 198623970 GYOKJOACOVRAHI-FGZHOGPDSA-N 435.524 2.607 0 3 IFAF Cn1nc(C(=O)NCCCN2CCN(Cc3ccccc3)CC2)c2c1-c1ccccc1OC2 20484886 NTDDWKLATFWJAJ-UHFFFAOYSA-N 445.567 2.917 0 1 IFAF NS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(OCCCO)c(F)c2)cc1 35324839 DYWFOLSWNLEAHG-UHFFFAOYSA-N 425.869 2.740 0 1 IFAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)CC1)[C@@H](N)C2 40933893 AAZFQYDIHLHKGW-SIXWZSSISA-N 446.539 2.706 0 1 IFAF COC(=O)C1(C(=O)OC)C[C@H]2c3c(c4ccccc4n3C)C[C@@H](C1=O)N2Cc1ccccc1 73277158 FKMBSMAQHJSSJI-SFTDATJTSA-N 446.503 2.952 0 1 IFAF COc1ccccc1[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1N 135854294 VCHCNXOIPHDGLQ-CRAIPNDOSA-N 438.459 2.508 0 1 IFAF Nc1nc2c3ccc(NCCN4CCCC4)cc3nc(Cc3ccc4c(c3)OCO4)n2n1 145002757 FOPLDDYDYSLQNH-UHFFFAOYSA-N 431.500 2.687 0 1 IFAF C[C@@]1(c2cc(NC(=O)c3cnc(OCc4ncc[nH]4)cn3)ccc2F)C=CSC(N)=N1 147121526 AEAGJGOSNUCBGG-FQEVSTJZSA-N 439.476 2.961 0 1 IFAF COc1cccc(-n2cc3nc(C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)c1 169331016 CMIGRYJMWNTUCY-GHTZIAJQSA-N 437.544 2.790 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)CC(C)C)N(C(=O)c2cccnc2SC)C1 299880140 LTNKNARHKDGWEY-LMMKCTJWSA-N 437.606 2.727 0 1 IFAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cnccc3[nH]2)c1 586944117 KYZLJHVWLZDHLO-UHFFFAOYSA-N 433.921 2.569 0 1 IFAF Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccc(I)cc2[nH]1 586946039 PZUPMSXNXVPOHP-UHFFFAOYSA-N 431.255 2.785 0 1 IFAF COc1cc2c3c(c1)O[C@@H](c1ccc(OC)c(OCCN4CCOCC4)c1)[C@@H](C2)C3=O 587441820 HQHFOLOBYZEDOF-UUOWRZLLSA-N 425.481 2.904 0 1 IFAF COc1cc2c3c(c1)O[C@H](c1cnc4c(c1)c(C)nn4[C@@H]1CCS(=O)(=O)C1)[C@@H](C2)C3=O 587449833 DCTQOSBITNOQGK-DAESXHAQSA-N 439.493 2.597 0 1 IFAF COC(=O)c1n[nH]c(-n2cccc2[C@H]2N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587755754 QLIWTTPXZFQVIU-BJOHPYRUSA-N 434.269 2.907 0 1 IFAF COC(=O)C1=CN(C(C)C)C(=O)[C@@H]2C(CN3CCN(Cc4ccc(F)cc4)CC3)=CC[C@H]12 1857578206 QOZIBVSRJCSAGA-FYYLOGMGSA-N 441.547 2.813 0 1 IFAF CC1=C[C@H](CNC(=O)COCC(=O)O)[C@@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(F)cc1 2356647741 FPIYXGBYGUQEKD-QKNQBKEWSA-N 448.535 2.904 0 1 IFAF CCCCCCC(=O)CCCCCCC=C[C@H](OC(C)=O)[C@H](O)[C@@H](O)[C@@](C)(N)C(=O)O 2356819998 FGZWUZGSOGCWLM-NNXSRULWSA-N 443.581 2.878 0 1 IFAF C[C@H](CO)NC(=O)[C@@H]1C[C@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 4547867 LQKXYRBYLKNMGK-UXPWSPDFSA-N 428.529 2.874 0 1 IFAF COc1cc(CNc2nc(N3CCC[C@H]3CO)nc3c2ncn3C(C)C)cc(OC)c1 27408346 LOZDSCZKJJCSPQ-INIZCTEOSA-N 426.521 2.998 0 1 IFAF COC(=O)[C@@H]1COC([C@@H](O)[C@H](CCc2ccccc2)NC(=O)CCC2CCCCC2)=N1 82064578 BJZUBCXDSZNXMA-ONTIZHBOSA-N 430.545 2.796 0 1 IFAF CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95892384 CVKUXGCCCXQKFR-KPFFTGBYSA-N 446.548 2.513 0 1 IFAF Cn1ncc(C(=O)N2[C@H]3CC[C@@H]2C[C@H](Nc2cc(=O)n(C)c4ncccc24)C3)c1Cl 169351709 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Cc1ccc(C(=O)NCC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O 84670936 JNACLXRVRYBLNG-UHFFFAOYSA-N 431.540 2.586 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95856313 XZCLZSCKQUIJEK-CKJXQJPGSA-N 426.517 2.770 0 1 IFAF CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@H]21 95888984 TWGQTZVXTXKCHY-LSBZLQRGSA-N 444.509 2.785 0 1 IFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCCCC3)O[C@@H]1CO2 95889521 SDFDDXJULRMKKP-CZTZKLFOSA-N 443.544 2.865 0 1 IFAF O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@H](CO)[C@H]1O2 95899380 DGKFIUXFKPBMPY-FCMRVMJTSA-N 428.529 2.869 0 1 IFAF Cn1cnc2cc(-c3ccc(N4CCCC4)c(S(C)(=O)=O)c3)nc(NC3CC3)c2c1=O 115624140 YFPPVJKKJFUKOK-UHFFFAOYSA-N 439.541 2.574 0 1 IFAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)cn1 142323365 ZLFKJACVTUOGRN-KRWDZBQOSA-N 427.482 2.541 0 1 IFAF CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1[C@H]1CNC(=O)C1 221048286 IIEKNYURGTYVMT-NWDGAFQWSA-N 439.907 2.854 0 1 IFAF C[C@@H](CNC(=O)c1cc2cc(F)ccc2[nH]1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 299834415 LKCXIWCSRUFKCI-KRWDZBQOSA-N 449.530 2.854 0 1 IFAF CCOC(=O)c1cnc2ccc(F)cc2c1N1CCN(c2cc(C)nc3ncnn23)CC1 301669795 NHUYKRWOSFLPHU-UHFFFAOYSA-N 435.463 2.623 0 1 IFAF CCOC(=O)[C@@H]1C[C@@H]2c3cc4c(O)nc(O)nc4nc3CC[C@H]2CN1C(=O)OC(C)(C)C 587558386 RNCSNDPXMGELKL-MKBNYLNASA-N 444.488 2.655 0 1 IFAF CC(C)Oc1cc2c(cc1NC(=O)c1ccccc1O[C@H]1CCN(C)C1)n(C)c(=O)n2C 653827672 HODHIQXUBGHORO-INIZCTEOSA-N 438.528 2.999 0 1 IFAF O=C(NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1)c1ccccc1F 1772644876 GIVRECUURSJTAJ-HNNXBMFYSA-N 429.423 2.557 0 1 IFAF Nc1c([C@@H](O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3 1857579627 AHXDCKJKNGLWLE-IBGZPJMESA-N 426.542 2.555 0 1 IFAF CCCC[C@H](O)[C@H](O)C=CC=C(CCCC[C@H](CCC(=O)O)NCC)C[C@@H](O)CO 2356358085 MZYRPLHXQKZCNR-YUMYIRISSA-N 429.598 2.528 0 1 IFAF CCOc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@@H]2C(=O)NCCOCCO)cc1 4054894 XGDFSPBSMFFSBX-PZJWPPBQSA-N 432.904 2.956 0 1 IFAF Cc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccnc4)CC3)C[C@H]2C)cc1 20181844 VXEKQEKAESLMMV-LJQANCHMSA-N 442.585 2.528 0 1 IFAF CCCCO[C@H]1C[C@@H](C(=O)NCCc2ccc(OCC)cc2)N(C(=O)c2cnccn2)C1 82199499 GXNQWDHEPUEGAY-UNMCSNQZSA-N 440.544 2.634 0 1 IFAF COc1ccc(CN2CC3(CN(C(C)=O)C3)c3c(n(C)c4cc(OC)ccc34)[C@H]2CO)cc1 95796510 KGEFONGMHZUKCP-HSZRJFAPSA-N 449.551 2.845 0 1 IFAF O=C(C1CCOCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1F 95894769 IJAJLJHCJABWGJ-VSKRKVRLSA-N 439.487 2.960 0 1 IFAF N[C@@H](CS[C@H](/C=C/C=C/C=C\C/C=C\CCC(=O)O)[C@@H](O)CCCC(=O)O)C(=O)O 96095142 OXCSBZDIZXLXRX-AVYHYKEVSA-N 441.546 2.596 0 1 IFAF in-vitro C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CS(=O)(=O)C2(CC2)C(N)=N1 207717056 PFXZPNOPENCWPS-SFHVURJKSA-N 436.896 2.660 0 1 IFAF COc1ccccc1N1CCN(C[C@@H]2COC3(CCN(C(=O)NC(C)(C)C)CC3)O2)CC1 299836291 MUMWILQJBILXOV-LJQANCHMSA-N 446.592 2.533 0 1 IFAF CCc1ccccc1OCCN[C@@H](C)Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2 653833208 CVTZKWHCHWHUNF-SFHVURJKSA-N 425.573 2.692 0 1 IFAF 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CN(CCc1ccccn1)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCc1ccco1 2356544485 QQAVCNWZLTYTEG-ZJOUEHCJSA-N 427.618 2.524 0 1 IFAF COc1ccc(CNC(=O)[C@@H]2CCC[C@H](NC(=O)c3ccccc3)CN(C)C(=O)C2)cc1 2356619634 NFGBWJZPWHNHNJ-RTWAWAEBSA-N 437.540 2.759 0 1 IFAF CCOC(=O)N1CCN(c2nc(CN3CCCC[C@H]3CCO)nc3c(C)cccc23)CC1 11976468 YUAQLCCUDNYNBX-IBGZPJMESA-N 441.576 2.954 0 1 IFAF CC(C)CNC(=O)CC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)NCC(C)C 49112036 ZGLXMRNPZDBRKN-FQEVSTJZSA-N 447.601 2.811 0 1 IFAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)[C@@H]1CC[C@H](CO)C1 73223621 HPVRNFBFJICRER-QWHCGFSZSA-N 431.489 2.973 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@@H]1C 95679372 LYPJZJXVBHEUKS-WJONJSRFSA-N 445.560 2.778 0 1 IFAF O=C(O)[C@@H]1CCCN1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O 95872301 KFYOWDXRVTXGGZ-VQTJNVASSA-N 433.464 2.551 0 1 IFAF CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95889472 UJWSMQVYJQZYBH-QILLFSRXSA-N 443.525 2.517 0 1 IFAF Cc1cc(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4nccc5c4CCO5)CC3)CC2)on1 116880767 FUAJGUYRNZZDBH-KDURUIRLSA-N 439.560 2.814 0 1 IFAF COCCCN(C)c1ncc(F)c(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)n1 261172332 TZHZOQGTGLBKIR-OXJNMPFZSA-N 445.539 2.943 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)[C@@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21 587407743 DSAWODVDHGPDKY-VWNXMTODSA-N 449.415 2.963 0 1 IFAF COC(=O)c1nnn(-c2c(-c3ccc(F)cc3)[nH]c3c(C(=O)O)cccc23)c1C(=O)OC 587638502 QYPUIWKMNFPPHP-UHFFFAOYSA-N 438.371 2.826 0 1 IFAF O=C(CCN1C(=O)NC(=O)[C@@H]2CCCC[C@@H]21)NC[C@@](O)(Cc1ccccc1)c1ccccc1 618015692 VFFZOLBDRSFDBA-UFPGJGBJSA-N 449.551 2.734 0 1 IFAF CC(=O)c1cn(C)c2ccc(Nc3nccc(-n4cc(CN5C[C@H](O)CO5)c(C)n4)n3)cc12 1772589204 UTFPDGMYJZGSMM-SFHVURJKSA-N 447.499 2.517 0 1 IFAF COc1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4[nH]c(=N)nc(O)c34)cc2)c1 1857575097 IXAPCYKVLYGBPQ-UHFFFAOYSA-N 433.424 2.626 0 1 IFAF C[C@]1(c2ccc(N3CCCOC3=O)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O 1857601581 QHOVMSVZVHJLGT-JOCHJYFZSA-N 443.406 2.961 0 1 IFAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2nncc3ccccc23)C1 1857627715 GQYLACQWVBOFBB-AWEZNQCLSA-N 447.499 2.651 0 1 IFAF CCCCCC(=O)O[C@H]1C[C@@](C)(O)[C@H]2CC[C@@](C)(C=C3OC(=O)C(COC(C)=O)=C31)O2 2356604876 JQVVOIUDDPAGDM-OVNVTHAWSA-N 436.501 2.871 0 1 IFAF C[C@@H](CN(C)C)NC(=O)c1ccc2c(c1)[C@@H](NCCCN1CCCC1=O)CC(C)(C)O2 2488147 QDGNEVOTYMZFHC-PXNSSMCTSA-N 430.593 2.571 0 1 IFAF O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CO2)Nc1cccc(C(F)(F)F)c1 8588724 WWSPLPSKIMCVAF-UHFFFAOYSA-N 428.388 2.839 0 1 IFAF Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 9212290 LQOLIRLGBULYKD-GRDNDAEWSA-N 435.889 2.549 0 1 IFAF CC(C)(C)NC[C@H](O)COc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1 13731003 CDHVLQSLOGCKJZ-FPOVZHCZSA-N 444.528 2.737 0 1 IFAF COc1ccc2c(c1OC)C(=O)N(COC(=O)c1c(Cl)cccc1Cl)S2(=O)=O 26027094 HSVCPJGWRKWRKT-UHFFFAOYSA-N 446.264 2.970 0 1 IFAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1nc(N2CCOCC2)nc2ccccc12 45318117 GPDVHOTUPZYYBA-UHFFFAOYSA-N 425.448 2.515 0 1 IFAF COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4nccs4)cc3)NC(=O)NC1=O)C2 58582995 UIYHETGIGOJOLX-QFIPXVFZSA-N 434.477 2.509 0 1 IFAF O=c1[nH]c2cc(CNS(=O)(=O)c3ccccc3)ccc2n1-c1cc(Cl)c(O)cc1O 72108822 CGVHSNVYRGHRAF-UHFFFAOYSA-N 445.884 2.862 0 1 IFAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H](C)CO)N(C(=O)c2cccnc2Oc2ccccc2)C1 82198337 OXWIBZSUYJCRHN-HFSMHLIXSA-N 441.528 2.771 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1CC[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO 95675388 BCMJULRZXHZHRC-QTUQIOHYSA-N 441.528 2.993 0 1 IFAF O=C(c1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4cccnc4)cc3)[C@@H]2C1 95795680 NJAGQZRFVGVPNU-FIXSFTCYSA-N 431.467 2.699 0 1 IFAF CCOc1cc([C@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)ccc1O 104014382 SCYPBGPLLZYNTN-KRWDZBQOSA-N 431.448 2.737 0 1 IFAF COCCN(C)c1ncnc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1F 261167370 SEIYQHKUFYVVHY-HNAYVOBHSA-N 431.512 2.553 0 1 IFAF CS(=O)(=O)c1ccc(C(=O)CCc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1 586926339 ODMCCWMTSONJKX-UHFFFAOYSA-N 427.526 2.614 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3ccc(Br)cc3[nH]2)[C@@H](C)O)cc1 586935677 FVSHMDZSEPAICF-QLJPJBMISA-N 440.319 2.734 0 1 IFAF CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2N)N2C1=N[C@@H]1CCC[C@@H]12 653701736 YJKJONYHUVOTFQ-SJORKVTESA-N 431.475 2.897 0 1 IFAF CCOC(=O)CSc1nnc(-c2nnn(Cc3ccccc3)c2N)n1-c1ccccc1 957856797 NAHLENLNLWSNTC-UHFFFAOYSA-N 435.513 2.812 0 1 IFAF COc1ccccc1CCC(=O)N1CCC(n2nccc2NC(=O)[C@@H]2CCOC2)CC1 12457814 BJTRJATYWMQVGQ-GOSISDBHSA-N 426.517 2.663 0 3 IFAF CC1=Nc2ccc(C)cc2/C1=C/c1c(N)n2c(S(=O)(=O)C(C)C)nsc2nc1=O 15953228 HMYMFQKRUOWPJR-XYOKQWHBSA-N 429.527 2.870 0 3 IFAF CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2 3989620 OYYLRSIEFZQBJI-FQEVSTJZSA-N 443.588 2.966 0 1 IFAF CCCOC(=O)c1ccccc1N1CCN(CCCN2C(=O)[C@@H]3CCCCN3C2=O)CC1 13861469 PJNVZRIKRVAABG-NRFANRHFSA-N 442.560 2.582 0 1 IFAF CCC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)N3CCC(C)CC3)ccc21 20234460 WYNDDZBIOVKJMK-FQEVSTJZSA-N 449.617 2.937 0 1 IFAF CS(=O)(=O)Nc1cc([C@H](O)CN[C@@H](Cc2ccccc2)c2nccs2)ccc1O 26830064 FEAIEGLSRLTACR-PKOBYXMFSA-N 433.555 2.827 0 1 IFAF CN1/C(=c2\s/c(=C\c3cccc[n+]3C)n(Cc3ccccc3)c2=O)Sc2ccccc21 28092708 GZMPETHWEWCINJ-WJTDDFOZSA-N 444.605 2.919 0 1 IFAF CCN1C(=O)c2c(ncn2Cc2ccc(O)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12 28756329 CIBGEYCEURYYQL-KGLIPLIRSA-N 430.306 2.972 0 1 IFAF O=C1CN(S(=O)(=O)c2ccc(Cl)cc2)C(=O)[C@H](Cc2ccc3ccccc3c2)CN1 28894220 GHXJYQHSECMOLE-GOSISDBHSA-N 442.924 2.999 0 1 IFAF CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@@H]4O[C@@H](C[C@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31 40957677 UPNPHDYOBCYLCB-DZHNATMKSA-N 438.561 2.746 0 1 IFAF O=C(NCc1ccc(-n2cnnn2)cc1Cl)c1ccc(OCCC(F)(F)F)nc1 45253159 LJFWFXNKDGUYNX-UHFFFAOYSA-N 426.786 2.972 0 1 IFAF Cc1cc(Nc2nc(N3CCN(C(=O)Cc4ccccc4F)CC3)nn3cccc23)n[nH]1 66074440 XAWQBFNSUIBUSA-UHFFFAOYSA-N 434.479 2.535 0 1 IFAF C[C@H](NC(=O)[C@]1(Cc2ccccc2)CCN1C(=O)OCc1ccccc1Cl)C(N)=O 66076322 MVUXSSMYSMMYMT-OYHNWAKOSA-N 429.904 2.654 0 1 IFAF COc1cc2nc(NCCCCNC(=O)c3ccoc3)nc(NC[C@@H](C)O)c2cc1OC 82118487 CFGYUAQFRPSODI-CQSZACIVSA-N 443.504 2.655 0 1 IFAF O=C(Nc1c2n(c(=O)n(Cc3ccccc3)c1=O)[C@@H](c1ccccc1)CN2)c1ccco1 82209963 ODJVUXBRPXPXSZ-GOSISDBHSA-N 428.448 2.919 0 1 IFAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(Br)cc1)[C@@H]2CO 95871469 RZDAJEOWHOVTSN-ZIFCJYIRSA-N 448.292 2.791 0 1 IFAF CCN(CCCF)CCNC(=O)c1cnc2cc(I)ccc2n1 96905511 RLPUUSCSGNOJAV-UHFFFAOYSA-N 430.265 2.646 0 1 IFAF NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(C2CCCCC2)n1 114056189 HEFPUCSICREODM-OAQYLSRUSA-N 445.523 2.711 0 1 IFAF CN(C)Cc1cccc(N2C(=O)c3ccccc3[C@@]2(O)c2ccc3c(c2)NC(=O)CO3)c1 116253017 LKIILXJTZLQLGF-VWLOTQADSA-N 429.476 2.933 0 1 IFAF CN([C@@H]1CCCNC1)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224770499 ZKIBTAZCIBCBHO-MRXNPFEDSA-N 441.532 2.904 0 1 IFAF C[C@H]1CN(c2cccc3ccccc23)CCN1CCCCN1CC(=O)N2CCC[C@H]2C1=O 261114861 IPDAZPXSBHMPGF-RDPSFJRHSA-N 434.584 2.964 0 1 IFAF CS(=O)(=O)NC(=O)c1cc(Cl)c(OCC23C[C@H]4C[C@@H](CC(O)(C4)C2)C3)cc1F 261173550 UHUZZNIIDVTJII-TYGXQLQZSA-N 431.913 2.879 0 1 IFAF COC(=O)c1cccc(S(=O)(=O)Nc2nccnc2Nc2cc(OC)ccc2OC)c1 299822877 PKJCUYIHYCODSJ-UHFFFAOYSA-N 444.469 2.825 0 1 IFAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cnnc(O)c4[nH]2)cn3C2CC2)CC1 587172295 FHFRIDVIPQTHBH-UHFFFAOYSA-N 449.490 2.656 0 1 IFAF NC(=O)c1cccc(C[C@H](N)c2nc3c(I)cnc(Cl)c3[nH]2)c1 587260607 VZFGWUUPAISLMP-JTQLQIEISA-N 441.660 2.557 0 1 IFAF C[C@]1(Nc2nc(N3CCOCC3)nc(O)c2-c2nc3ccccc3s2)CCCNC1 1772617027 OMNPZRBVZDWBNR-NRFANRHFSA-N 426.546 2.850 0 1 IFAF CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C)c1ccc(C(C)(C)C)cc1)C(C)(C)C 1857601058 HWRVUOLZBZRHRB-PSMQTCRGSA-N 445.604 2.674 0 1 IFAF Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCc2ccc(Cl)cc2)[C@@H](O)[C@@H]1F 1857756069 CSIHGUASFUOSOH-DDFXLWFNSA-N 428.251 2.529 0 1 IFAF O=C(O)C[C@H]1CCN(C(=O)Nc2ccc(F)cc2)C[C@H]1CCN1CCC(C(=O)O)CC1 2356812257 BIYRERUFOZATLS-IAGOWNOFSA-N 435.496 2.957 0 1 IFAF COc1ccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)c(OC)c1 4296551 LJLVMSPGNLCIRM-TZIWHRDSSA-N 448.903 2.574 0 1 IFAF Cc1noc(C)c1CCNC(=O)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1 9211125 LLQZCUYTLZJMNQ-KRWDZBQOSA-N 437.548 2.733 0 1 IFAF CN[C@H](C)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 27989542 BXXYTJKVSWNESQ-NEPJUHHUSA-N 446.429 2.935 0 1 IFAF C[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@@H]1C(=O)N(C)N=Cc2ccccc21 28899665 DFRGCSQJKLQXGZ-HJPURHCSSA-N 428.492 2.550 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)c3ccc(N(C)C)cc3C2=O)CC1 45335755 XPOCPUSKJUTHOU-UHFFFAOYSA-N 436.556 2.960 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95847892 GCEGHEORNIPRDN-HOIFWPIMSA-N 440.544 2.699 0 1 IFAF O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)C(=O)NC1CC1 118396421 JCBVUHQSJCKNMA-QGZVFWFLSA-N 426.427 2.566 0 1 IFAF COc1cc(-c2cc3ncccc3c(O[C@@H](C)[C@H]3CC(=O)NO3)n2)cc(OC)c1OC 141876479 KUQRPNPVOPROCG-YVEFUNNKSA-N 425.441 2.910 0 1 IFAF CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@]2(F)CO[P@@](=O)(OC(C)C)O[C@H]2[C@@]1(C)F 209649091 OHMXRZDNFDWVSQ-AKJQLWFKSA-N 449.351 2.679 0 1 IFAF COc1ccc(C=O)c2cc(-c3nc4cc(C(=O)N5CCN(CCO)CC5)ccc4[nH]3)oc12 586903157 GDHMLGUERZBGKM-UHFFFAOYSA-N 448.479 2.547 0 1 IFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(S(=O)(=O)NCCCN(C)C)cc1)[C@@H](C2)C3=O 587447699 CZIHKMURLUWJGA-WMZHIEFXSA-N 444.553 2.588 0 1 IFAF CS(=O)(=O)c1ccc([C@@]2(CO)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cc1 587608386 QJGAAUIMEHIVTB-DENIHFKCSA-N 426.446 2.645 0 1 IFAF NC(=O)c1ccn(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1 1857600288 WHJLICHULFVCIM-UHFFFAOYSA-N 447.539 2.877 0 1 IFAF COc1cc([C@@H]2c3c(cc(OC)c(OC)c3OC)C[C@@H](CO)[C@H]2CO)cc(OC)c1OC 2356536205 GZDNLIQJLPCMPD-YRNRMSPPSA-N 448.512 2.643 0 1 IFAF CC=C(C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)[C@@H]1C(=O)N[C@H](C[C@](C)(O)C(=O)O)C1=O 2356834309 KASADWGTDVLAFV-IERAIOMRSA-N 445.556 2.532 0 1 IFAF COc1cc(O)c([C@@H](CC(=O)N2CCC[C@H](O)C2)c2ccc3c(c2)OCO3)c(OC)c1 95593025 NTULMWLCXCGGDU-RDJZCZTQSA-N 429.469 2.643 0 1 IFAF CCCN(C)C[C@H]1Oc2cc(-c3ccncc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95712823 HBUNAKCJQZGAGX-KGVIQGDOSA-N 447.601 2.859 0 1 IFAF O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2C(=O)C1CCCCC1 95880620 LZQLIOJKORYOJA-YJMBLLCNSA-N 436.508 2.670 0 1 IFAF CCCCNC(=O)[C@@H](NC(=O)N(C)Cc1ccc2c(c1C(=O)O)OCO2)c1ccccc1 95921225 LNHFUNPGWROCBL-IBGZPJMESA-N 441.484 2.913 0 1 IFAF in-vitro Cc1cc(CCCN2CCN(C)CC2)cc(C)c1S(=O)(=O)Nc1c(C)nn(C)c1C 199945311 JAFYJORFMJAJBJ-UHFFFAOYSA-N 433.622 2.635 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn([C@]3(C)CCS(=O)(=O)C3)c2)N1 587844079 LYBOKKKQWSTOOA-CNOZUTPLSA-N 442.354 2.942 0 1 IFAF CCOc1cc(-c2cccc(F)c2)nn1C(=O)CS(=O)(=O)Cn1cc(Cl)cn1 587871597 ADYCEIYFIFBMMM-UHFFFAOYSA-N 426.857 2.651 0 1 IFAF C[C@@H](Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccn(C)n1 653752990 YSCXUJRCRMNCCK-COXVUDFISA-N 433.516 2.849 0 1 IFAF COC(=O)CCn1cc([C@H]2N[C@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cn1 963180575 MAMFPNFHFQWFHG-GOEBONIOSA-N 431.798 2.807 0 1 IFAF CC(=O)OC[C@]12CCC[C@](C)(CO)[C@H]1[C@H](OC(=O)c1ccc(O)cc1)CC1=C2COC1=O 2356700484 OSJNWDRTTGIQSH-DVJXIFHOSA-N 444.480 2.523 0 1 IFAF CC1(C)Oc2cc3oc(=O)ccc3c3c2[C@H]2[C@@H]1CC[C@](C)(O3)[C@@H]2[C@@H](O)[C@@H](O)C(C)(C)O 2356755165 LLJXTHZJHBECKT-LFHWRILOSA-N 430.497 2.718 0 1 IFAF COc1cc([C@@H]2c3cc(OC)c(OC)c(O)c3C(=O)[C@@H]3CCC(=O)N32)cc(OC)c1OC 1654658 RLOKLHMSZGDOPT-ORAYPTAESA-N 443.452 2.712 0 1 IFAF CC(C)[C@@H](NS(=O)(=O)c1cccs1)C(=O)N1CCN(c2ccc(F)cc2)CC1 2465048 YJJDKCCLSJRAOR-GOSISDBHSA-N 425.551 2.539 0 1 IFAF O=C(N[C@H]1CCCCN(C/C=C/c2ccccc2)C1=O)c1ccc(OP(=O)(O)O)cc1 13440995 BQTLYDDOJAASCS-ZGBFETHSSA-N 444.424 2.982 0 1 IFAF COc1ccc(C[C@H]2COC(=O)[C@@]2(Cc2ccc(OC)c(OC)c2)OC(C)=O)cc1OC 14646905 NPBCPNXLLFVLDR-UUOWRZLLSA-N 444.480 2.981 0 1 IFAF biogenic COCCN(C)CCN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1 27900837 HNYSHAGTWNOVGB-UHFFFAOYSA-N 438.576 2.904 0 1 IFAF N[C@H]1CCCN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCC[C@@H](N)C3)n2)C1 28703880 WQPZXTZTUZQOQG-BETUJISGSA-N 437.379 2.777 0 1 IFAF COc1cc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c[nH]c2cc1OS(C)(=O)=O 40918904 OQYJCDSMMFAWMY-UHFFFAOYSA-N 435.454 2.772 0 1 IFAF CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3cccc(N4CCOCC4)c3)nc1-2 42201296 NJEGTXWDENZTOP-UHFFFAOYSA-N 447.543 2.651 0 1 IFAF CC(=O)O[C@@H]1C[C@](C)(O)C[C@H](OC(=O)c2ccc(O)cc2)[C@H]2[C@](O)(C(C)C)C=C[C@]21C 43769413 VTKBDVQNTLNDPD-RHUQJQGUSA-N 432.513 2.974 0 1 IFAF biogenic CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H]1CCCN(CCc2ccc(F)cc2)C1)C1CCCCC1 82149892 IELLGYJMVPHBIT-TZYHBYERSA-N 446.611 2.622 0 1 IFAF CS(=O)(=O)Nc1ccc(CCNC(=O)c2ccnc3nc(-c4ccoc4)[nH]c23)cc1 84653720 VKSFGYPSXMVOKE-UHFFFAOYSA-N 425.470 2.562 0 1 IFAF CCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1 95899287 RYECPGKWYGDOHH-JXYHXMIBSA-N 431.533 2.661 0 1 IFAF CC(C)(C)c1cccc(CN[C@H]2C[S@](=O)C[C@@H](Cc3cc(O)c(N)c(F)c3)[C@@H]2O)c1 96284116 KNBBTCRFFYVMIG-MVPHEULTSA-N 434.577 2.851 0 1 IFAF Cc1c(OCCCN2CCN(Cc3ccccn3)CC2)ccc2c(O)c3nnnc-3oc12 100028214 QCDFWFXDGGQUPF-UHFFFAOYSA-N 434.500 2.718 0 1 IFAF Cc1cc(C)cc(NC(=O)CN(C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c1 140430804 KINKCXQMBWLUIG-QFIPXVFZSA-N 429.471 2.631 0 1 IFAF O=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1CC[C@@](CO)(C(F)(F)F)C1 146185210 QLVJGCOOJJEFKP-QGZVFWFLSA-N 435.393 2.713 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@H]5C=C[C@H]54)[C@H]3C2=O)CC1 169303309 SPQLZFKUEFXYHP-YBEUTXPYSA-N 447.579 2.817 0 1 IFAF C[C@H](Nc1cc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1cc(F)cc(F)c1 205048937 KBAKUJUPJZAISE-KCUAXXGYSA-N 439.426 2.935 0 1 IFAF CC(C)C[C@@H](NC(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N[C@H]1C[C@@]2(C)CC[C@H]1C2(C)C 473134987 DPOMCPGADCDXDE-GJLUTBBRSA-N 438.613 2.614 0 1 IFAF C[C@@H](Cn1cc(CNC(=O)CCCC(=O)Nc2cccc(C(N)=O)c2)nn1)c1ccccc1 584905210 SWMTYUKJYOOTOO-KRWDZBQOSA-N 448.527 2.606 0 1 IFAF in-vitro Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3cncc(Cl)c3[nH]2)cc1 586940112 IVQCNZVZBZKLQN-INIZCTEOSA-N 433.921 2.562 0 1 IFAF COc1cccc(Nc2ncnc3cc4c(cc23)N(CCCN2CCOCC2)C(=O)CO4)c1 653723641 WOHFHMIOTRFMRH-UHFFFAOYSA-N 449.511 2.830 0 1 IFAF C[C@H](NC(=O)c1n[nH]c2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc12)C(N)=O 653807580 UUPOTCXMGSXBHQ-VIFPVBQESA-N 434.378 2.829 0 1 IFAF CC(C)n1c([C@H]2c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)nc2cc(Cl)ccc21 963214806 MMMMOEHJZXFRFJ-JENIJYKNSA-N 438.919 2.841 0 1 IFAF CNC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758522 GSCJAGUHGMEZGD-IEBWSBKVSA-N 431.533 2.582 0 1 IFAF CC(C)(C)OC(=O)N1C[C@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)C[C@H]1CO 1487489 XTBKOSKTJJXBTP-CABCVRRESA-N 425.489 2.929 0 1 IFAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381438 ZLELEMCYSMELAS-FKBYEOEOSA-N 434.492 2.929 0 1 IFAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H](C)CN(C)C)cc21 5070342 WVZXYKZHXNFCEC-LRQRDZAKSA-N 431.577 2.996 0 1 IFAF O=C(Nc1cccc(O)c1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(COc2ccccc2)nn1 8299630 HYSAFZSZMLSGBN-WGGBDISSSA-N 433.512 2.912 0 1 IFAF biogenic COc1cc(OC)c(-c2oc3c(OC)c(O)c(OC)c(O)c3c(=O)c2OC)cc1OC 14616655 DUKJDRDRSGUTCH-UHFFFAOYSA-N 434.397 2.923 0 1 IFAF biogenic CN(C1CCCCC1)S(=O)(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1 26959193 CLDVHOLMHMSTKS-QFIPXVFZSA-N 432.590 2.869 0 1 IFAF CC(C)(C)c1ccc(CSc2ncnc3c2ccn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1 40919139 MZUBWQKPLLCRFU-NEYJZJCJSA-N 429.542 2.633 0 1 IFAF Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2cccc(F)c2)[C@@H](N)CC3)c1 88260846 IOCKKSQPNZXNKA-SFTDATJTSA-N 428.533 2.638 0 1 IFAF O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2Cc1cccnc1 95893869 BQHFFVFALZUAFI-DPLHUUCSSA-N 429.476 2.800 0 1 IFAF CC(C)C(=O)CN1CCC(n2c(=O)n(C)c3cnc4ccc(-c5cnn(C)c5)nc4c32)CC1 150176864 LFGJNQWUGYATOK-UHFFFAOYSA-N 447.543 2.546 0 1 IFAF O=C(Cc1ccccc1)O[C@@H]1C=C[C@@H](n2ccc(=O)n(Cc3cc(F)cc(F)c3)c2=O)C1 169324087 IQINZRGAIPRWBK-NHCUHLMSSA-N 438.430 2.992 0 1 IFAF O=C(O)c1nn(Cc2nc3cccc(Br)c3[nH]2)cc1I 587185675 MPOYDNLTHFXYBN-UHFFFAOYSA-N 447.030 2.873 0 1 IFAF CS(=O)(=O)C[C@@]1(c2ccc(S(C)(=O)=O)cc2)CC(=O)c2ccc3c(c2O1)CCCC3 587530280 FOAJSPHVHQZUHT-JOCHJYFZSA-N 448.562 2.874 0 1 IFAF O=C(Nc1cccc(Br)n1)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1ncc2ccccc21 1772615339 QGZNBRHIGXUIAQ-BMFZPTHFSA-N 440.301 2.822 0 1 IFAF CN(C)c1nc(O)cc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)C(C)(C)O)n1 1772632459 GWQLRIDPAHFRET-AWEZNQCLSA-N 432.374 2.528 0 1 IFAF COc1cccc(CN2CCN(C(=O)CCc3nnc(C4CCCCC4)o3)CC2=O)c1 13636565 IYUAJPDHJJCIBZ-UHFFFAOYSA-N 426.517 2.930 0 3 IFAF O=C(C[C@@H]1C(=O)NCCN1Cc1ccc(-c2ccccc2)cc1)NCCc1ccccn1 13636781 NNKTWRSHPASACV-XMMPIXPASA-N 428.536 2.798 0 3 IFAF CCc1nc2ccc(C(=O)Nc3ccc4c(c3)OCC(=O)N4)cn2c1N(CC)CCOC 61904841 LUGJHSUILJYOAO-UHFFFAOYSA-N 437.500 2.953 0 3 IFAF CCOC(=O)CCc1c(C)nc2cc([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)[nH]n2c1=O 103956546 JUFDCLCPJSKZQV-OAHLLOKOSA-N 432.521 2.941 0 3 IFAF CN1C(SCC(=O)N2CCN(c3ccccc3)CC2)=NN/C1=C1\C=Nc2ccccc21 104037417 DFFKDDNJSLODDR-QOCHGBHMSA-N 432.553 2.959 0 3 IFAF COc1cc([C@@H]2c3c(cc4c(c3OC)OCO4)C[C@H]3COC(=O)[C@@H]32)cc(OC)c1OC 1541539 SXYMZPDEDWTMMB-IRWQIABSSA-N 428.437 2.927 0 1 IFAF biogenic,in-vitro COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@H](C)CN(C)C)c(OC)c1OC 4049003 QJHOJMCVAAMFHG-JJXUHFIVSA-N 441.528 2.871 0 1 IFAF O=C(CCSCc1cnn(-c2ccccc2)c1-n1cccc1)NC[C@@H]1COCCO1 20864731 SJBCPUOCWWENOP-HXUWFJFHSA-N 426.542 2.818 0 1 IFAF CC(C)Oc1ccccc1N1CCN(Cc2cc(CN3CCCCC3=O)nc(N)n2)CC1 26400967 BFLQALILHDTZOK-UHFFFAOYSA-N 438.576 2.681 0 1 IFAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCC(C)(C)N(C)C 82082517 ONSNYOLEEWGHAK-GOSISDBHSA-N 431.489 2.708 0 1 IFAF CCS(=O)(=O)N[C@@H]1CC[C@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@@H]1CO 95675132 DNFBTYFNFJSDKD-NJDAHSKKSA-N 432.542 2.530 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)c1cccnc1)O2 95726145 GHPDCTDSYMTGDH-PFDRFGEJSA-N 438.528 2.502 0 1 IFAF COc1ccccc1-c1ccc([C@H]2[C@@H](CO)N(CC3CC3)C23CN(S(C)(=O)=O)C3)cc1 95796801 SZNRLOSZMNIQEX-GGAORHGYSA-N 442.581 2.546 0 1 IFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCCCC1 95886790 DLWPYFVJGIHEFS-LNRXMEIDSA-N 436.980 2.852 0 1 IFAF Cc1cccc(S(=O)(=O)N2C[C@@H]3[C@H](c4ccccc42)[C@@H](CO)N3CC2CCOCC2)c1 95894558 YBPZQQJGQWVWGL-SMIHKQSGSA-N 442.581 2.759 0 1 IFAF O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccs2)[C@H]1C(=O)c1cc2ccccc2o1 169690221 RNCLWXWOYQAXGF-PMACEKPBSA-N 438.505 2.778 0 1 IFAF COc1cc2[nH]c(-c3nn(CC(=O)O)cc3I)nc2cc1Cl 587186317 VMVXDSKUTTUZHV-UHFFFAOYSA-N 432.605 2.778 0 1 IFAF CCN(CC)S(=O)(=O)c1ccc2nc(CNC(=O)[C@H](C)Oc3ccccc3)[nH]c2c1 587225776 TVKOXWQXSLMAJW-HNNXBMFYSA-N 430.530 2.677 0 1 IFAF Cc1nc(O)c(C(=O)O)cc1[C@]1(C)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962694473 HJICCFPNZJQLKP-KSSFIOAISA-N 428.338 2.814 0 1 IFAF COC(=O)c1nc(N)sc1[C@]1(c2ccc(OC)cc2)NCCc2c1c(C(C)C)nn2C 962913105 BIILWLMIXYINFB-JOCHJYFZSA-N 441.557 2.815 0 1 IFAF Cc1c(O)ccc2c1[C@H](c1cccc(OCCCCN3CCOCC3)c1)N[C@H](C(=O)O)C2 963553047 QVPQVHTWOUWZIM-URXFXBBRSA-N 440.540 2.880 0 1 IFAF CC(=O)N1CCN(C(=O)c2cc(Cc3nnc(O)c4ccccc34)cc(F)c2F)CC1 1857745874 ZPLKMDUVQUPQDW-UHFFFAOYSA-N 426.423 2.509 0 1 IFAF CC(C)C[C@H](NC(=O)CCSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)O[C@H]1O 13819140 NERMQYMDDXNPRD-SFYKDHMMSA-N 444.553 2.603 0 1 IFAF COc1ccc(C(=O)NCc2cccc(C(=O)NCC[C@H]3CCCNC3)c2)cc1OC 45364353 XAAZBMINIBYRPX-QGZVFWFLSA-N 425.529 2.753 0 1 IFAF CNC1([C@@H]2CCN(c3c(F)cc4c(=O)c(C(=O)O)cn([C@@H]5C[C@@H]5F)c4c3OC)C2)CC1 45385651 LUJMVVMIDWOXBJ-DIOULYMOSA-N 433.455 2.709 0 1 IFAF CCc1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OCCCCN(C)C)cs1 82074653 ZGQRXVOAJDTOHB-GOSISDBHSA-N 433.574 2.906 0 1 IFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cccnc2SC)C1 82198227 AOTVBKOCQYJHFV-CAMMJAKZSA-N 437.606 2.727 0 1 IFAF CCC(=O)N1[C@@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)Nc1ccccc1 95879893 MQNMXRULUZCUHS-MYSJAJEPSA-N 447.535 2.955 0 1 IFAF O[C@](CN1CCN(Cc2ccc(Cl)cc2)CC1)(Cn1cncn1)c1ccc(F)cc1F 96902335 GDFXWNXJSIRPJH-JOCHJYFZSA-N 447.917 2.915 0 1 IFAF COc1cc(OCCO)cc(N(CCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 219356057 LGQMMTVVEIYHRN-UHFFFAOYSA-N 434.500 2.507 0 1 IFAF C[C@@H]1CNCCN1S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)nc2)c(F)c1 224754756 QKDKMFMAEBWTOT-CQSZACIVSA-N 427.505 2.514 0 1 IFAF Cn1cnc(S(=O)(=O)N2C[C@@H]3CC[C@H](NC(=O)c4ccc(Cl)c(Cl)c4)[C@H]3C2)c1 261133944 LRIPUEDJVVDPKW-XEZPLFJOSA-N 443.356 2.556 0 1 IFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Cl)cnc4[nH]3)c2c1)N1CCOCC1 586957207 RRDMEGJEYXWFEO-UHFFFAOYSA-N 445.888 2.553 0 1 IFAF CC[C@@H](C)n1ncc(I)c1-c1nc2cc(S(N)(=O)=O)ccc2[nH]1 587181430 QRIQGWCUPGVKRQ-MRVPVSSYSA-N 445.286 2.649 0 1 IFAF CCN(CC)c1ccc(-c2nn(-c3nc(O)c4c[nH]nc4n3)c(=O)c3ccccc23)c(O)c1 587667490 LSZZMGJWAVVFSU-UHFFFAOYSA-N 443.467 2.976 0 1 IFAF CN1CCN(CC(=O)N2N=C(c3cc4ccccc4oc3=O)C[C@@H]2c2ccccc2)CC1 653720237 DURUDVYUSKKIKP-JOCHJYFZSA-N 430.508 2.718 0 1 IFAF N=c1[nH]c(-c2ccccc2OCc2ccc(C(=O)NCCN3CCOCC3)cc2)cs1 1857550547 NFWJVRLRLINFAO-UHFFFAOYSA-N 438.553 2.864 0 1 IFAF CC(=C[C@H](O)[C@@H]1OC(=O)C=C1C)CC[C@H]1[C@@]2(C)CCC[C@](C)(CO)[C@H]2[C@@H](O)C[C@@]1(C)O 2356586093 LHZPUIQNSMLVPM-RXYZKDBVSA-N 436.589 2.882 0 1 IFAF O=C(NCc1cccnc1)c1cc([C@@H]2CCCN(C(=O)c3ccc4c(c3)CCO4)C2)on1 61905683 VDIXWDVIXDAALM-LJQANCHMSA-N 432.480 2.954 0 3 IFAF COc1cc2nc3n(c(=O)c2cc1OC)-c1ncccc1C(=O)N[C@H]3Cc1ccccc1 61921442 RWPHWEPJMPWLJZ-SFHVURJKSA-N 428.448 2.825 0 3 IFAF COc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1N1CCNCC1 27655400 CPLDXMDZVACQFX-UHFFFAOYSA-N 426.336 2.668 0 1 IFAF CNCc1cn(CC(=O)Nc2sc3c(c2C(=O)NC)CCCC3)nc1C(F)(F)F 64549529 YROXVKHBKVGRAL-UHFFFAOYSA-N 429.468 2.560 0 1 IFAF COc1cc(O)c([C@@H](CC(=O)N2CCC(CO)CC2)c2ccc3c(c2)OCO3)c(OC)c1 95598109 ZDZFHCHPTBAVBV-SFHVURJKSA-N 443.496 2.891 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)CC)[C@H](C)CO2 95693768 ILJGMXMVVDGLNM-QINHECLXSA-N 433.549 2.778 0 1 IFAF CC(=O)N1CCN(C(=O)c2ccc3nc(C)c(N(C)C(=O)CCc4ccccc4)n3c2)CC1 96913732 IFXMYLHNAAFQKG-UHFFFAOYSA-N 447.539 2.543 0 1 IFAF COc1cc(OC)c(/C=C/S(=O)(=O)Cc2cnc(OC)c(NC(C)=O)c2)c(OC)c1 169338512 KHSWBBXATKCPLF-VOTSOKGWSA-N 436.486 2.660 0 1 IFAF CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@H]4O[C@H](C[C@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31 195172940 UPNPHDYOBCYLCB-VEGPNIMWSA-N 438.561 2.746 0 1 IFAF Cc1nc([C@H](CC2CC2)NC(=O)c2cnc(N3CC(F)(F)C3)c(OCC3CC3)n2)no1 207351384 UZDHNUSEEVZWIW-AWEZNQCLSA-N 434.447 2.683 0 1 IFAF CN[C@@H]1CCN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)C1 212172939 RFHHBHCGSPVXKK-OAHLLOKOSA-N 427.505 2.514 0 1 IFAF COc1ncc(F)c(N2Cc3cn(-c4cccc(S(C)(=O)=O)c4)nc3[C@H]2C(C)C)n1 584905019 HDDKTNCZLILPNB-GOSISDBHSA-N 431.493 2.931 0 1 IFAF in-vitro CCCOc1cc2nc(C3CCN(S(=O)(=O)NC)CC3)[nH]c2cc1Br 586954397 HUKVBACUHMJLAN-UHFFFAOYSA-N 431.356 2.758 0 1 IFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@](CS(=O)(=O)N(C)C)(C(F)(F)F)N1 587702023 DESTXWWPAXEPOX-SDBXPKJASA-N 433.265 2.771 0 1 IFAF NCC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1 653785870 FOVHNHKLUWEBIJ-QGZVFWFLSA-N 443.511 2.990 0 1 IFAF Cc1cc2c(cc1O)[C@]1(CC(=O)[C@@H](n3cncn3)[C@@H](c3cccs3)C1)N[C@H](C(=O)O)C2 963487008 ARYFUCZDQABXEN-RQYHKRSESA-N 438.509 2.536 0 1 IFAF CN(C(N)=O)c1nc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1 1772648174 QOCXSMWNSDMPMQ-XMMPIXPASA-N 427.464 2.927 0 1 IFAF C[C@@H]1C[C@@]23CC[C@@H]4C(C)(C)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]4(C)[C@H]2CC(=O)[C@H]1C3 2356382667 ITBIOEXYDKFWDZ-XIDTUXSBSA-N 436.589 2.668 0 1 IFAF CC1(C)C=Cc2c(ccc3c2N=C2C(C)(C)[C@@H]4C[C@@]56CCCN5C(=O)[C@@]4(C[C@]23O)NC6=O)O1 2356710723 PYHKDROAWLAEDE-JHOAZWNMSA-N 447.535 2.824 0 1 IFAF COCCn1nnnc1CN(Cc1cc2cc(OC)c(OC)cc2nc1O)C1CCCC1 8582639 RIZVYWAVIONQML-UHFFFAOYSA-N 442.520 2.535 0 3 IFAF CC[C@H]1Nc2ncnc(N3CCOCC3)c2N(Cc2ccc(Br)cc2)C1=O 61959705 NKUOWWGGDYHGFU-OAHLLOKOSA-N 432.322 2.813 0 3 IFAF CCCCN1C(=O)[C@@H](CC(C)C)NC(=O)C12CCN(Cc1ccc3c(c1)OCCO3)CC2 1553595 OYYLRSIEFZQBJI-HXUWFJFHSA-N 443.588 2.966 0 1 IFAF Nc1nc(NC[C@H]2CCCN2Cc2ccc3ccccc3n2)nc2nc(-c3ccco3)nn12 13612554 KTNLMRCAYVJMLL-QGZVFWFLSA-N 441.499 2.986 0 1 IFAF CCNC(=O)Nc1nc2cc(-n3cnc(C(=O)NC4CC4)c3)cc(-c3ccccn3)c2[nH]1 40421520 XTMGTPTXHXWURI-UHFFFAOYSA-N 430.472 2.844 0 1 IFAF C[C@H](N)C(=O)NCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)NCc1ccccc1 40918097 WUXDSCIXAVYWPS-AWEZNQCLSA-N 445.445 2.785 0 1 IFAF Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)[C@@H]3c1cccc(NS(C)(=O)=O)c1 45390204 AAHPBNMVPLBKMA-JOCHJYFZSA-N 426.542 2.671 0 1 IFAF O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)C(OCc2cc3ccccc3s2)=C1Cc1cccs1 72104825 ILDPLWRWUROBLZ-PLMTUMEDSA-N 432.519 2.917 0 1 IFAF in-vitro O=C(CN1CCOCC1)N1CC[C@@H]2[C@@H](CO)Nc3ccc(-c4ccccc4F)cc3[C@@H]21 95604298 GQLWPIWMWJFYOF-IHLLOCCUSA-N 425.504 2.501 0 1 IFAF O=C(c1cccnc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95866212 ZQHBRDKWSCDSEC-GPXNEJASSA-N 431.467 2.699 0 1 IFAF CC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(-c4cccc(C(=O)N(C)C)c4)cc3)[C@@H]2C1 95874403 PNBMAGKXUBWRIL-GVAUOCQISA-N 435.568 2.826 0 1 IFAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C(=O)OCC(=O)N1CCC(C)CC1 101617937 JFCCKXJYEFCXHV-WENBPLFZSA-N 436.505 2.522 0 1 IFAF C[C@H]1CN(c2ncc([C@@H](O)CO)cc2F)CCN1C(=O)Nc1nc2cc(F)ccc2s1 206128484 GVENNMJXQHKHOV-ZBEGNZNMSA-N 449.483 2.738 0 1 IFAF CO[C@H]1O[C@@H]2O[C@]3(CC[C@@]2(O)[C@@H]1O)[C@H](C)C[C@@H](OC(C)=O)[C@@H]1C(C)(C)CCC[C@@]13C 211026164 GSXSRLNHVCOZGT-ZQNLNCFASA-N 426.550 2.761 0 1 IFAF COC(=O)[C@@H]1N(C)S(=O)(=O)c2ccsc2[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3 587531605 LZITZZJDHAAQDM-GHTZIAJQSA-N 447.534 2.663 0 1 IFAF O=C(O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc2c1O 653737673 UZSDKWNQNYWAPK-UHFFFAOYSA-N 426.494 2.750 0 1 IFAF CCOC(=O)[C@H](C(=O)c1ccc(OC)cc1)[C@H](NC(C)=O)c1ccc(OC)c(OC)c1 1857618257 BNDANRUETKGXFE-LEWJYISDSA-N 429.469 2.952 0 1 IFAF COc1ccc2c(c1)NC(=O)[C@@H](Cc1cccnc1)N(Cc1ccc(C(=O)O)cc1)C2=O 1857644942 XRYGRSKGVCWFDF-OAQYLSRUSA-N 431.448 2.994 0 1 IFAF O=C(NC[C@H](O)c1ccccc1)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381432 ZLELEMCYSMELAS-FSSWDIPSSA-N 434.492 2.929 0 1 IFAF COc1cc(CN2CCC[C@@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc(OC)c1OC 12126174 AIOJGDIPHMLQHU-GOSISDBHSA-N 443.548 2.767 0 1 IFAF COc1cc2c(cc1OC)CN(C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(C(C)=O)on1)CC2 12482179 YGLQUQGQTSSLSU-WMZOPIPTSA-N 441.528 2.638 0 1 IFAF biogenic Cc1ccc(S(=O)(=O)Nc2ccnc(C(=O)NCc3ccc4c(c3)OCO4)c2)cc1 20532774 MGJIANDHOUISES-UHFFFAOYSA-N 425.466 2.850 0 1 IFAF CCNC(=O)c1ccc(C)c(Nc2nc(N[C@H]3CCNC3)nc(N(C)CC(C)(C)C)n2)c1 28635173 CYTVPFXEQNGQQX-KRWDZBQOSA-N 440.596 2.929 0 1 IFAF CC(C)(Oc1ccc(F)cc1Cl)C(=O)NC1[C@H]2CC3C[C@@H]1CC(S(N)(=O)=O)(C3)C2 28883473 SKQLNVOBAKAAKC-RPLWNGJCSA-N 444.956 2.989 0 1 IFAF CC[C@H]1CCCNC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]2O)CC[C@H](C)CCC1 28965843 WZHRZOAOWSWFFT-NKELMNACSA-N 442.641 2.585 0 1 IFAF O=C(c1c(Cl)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2cc(Cl)c(Cl)cc12)C(F)(F)F 33505290 STPOFQBEBXSRKU-IDTAVKCVSA-N 448.608 2.958 0 1 IFAF NCCCNCCCCNCCCNS(=O)(=O)c1cc(Cl)c(Cl)cc1Cl 40576598 LFRSJBLLWCPRPL-UHFFFAOYSA-N 445.844 2.623 0 1 IFAF CC(C)[C@H](NC(=O)c1cc(-c2ccc(NC(=O)[C@H](O)c3ccccc3)cc2)no1)C(=O)O 84668539 FDKIWWHENNEOLK-VQTJNVASSA-N 437.452 2.853 0 1 IFAF CS(=O)(=O)CCn1c(CN2C(=O)C3(CC3)c3ccncc32)cc2cc(Cl)cnc21 220296164 MNYIUJVIOVSOML-UHFFFAOYSA-N 430.917 2.708 0 1 IFAF CC(=O)OC[C@]1(C)CC[C@@H](O)[C@]2(C)[C@H]3COC(=O)[C@H]3C[C@@H](OC(=O)c3ccccc3)[C@H]12 238732456 NFSXLEDHWOLHJQ-ZLYPYOQPSA-N 430.497 2.752 0 1 IFAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@H]2C(=O)N[C@H]2CCCCNC2=O)cc1 299878879 JXCODFNCYPGVJI-CMKODMSKSA-N 426.542 2.691 0 1 IFAF CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@]12CC(=O)c1cc(C)cc(N)c1O2 587392471 AHWPULHSEKTYBO-WNSKOXEYSA-N 446.500 2.670 0 1 IFAF Nc1cccc2c1OC(c1nn[nH]n1)=C[C@@]21Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587598924 YZFXFYWXJXYUOT-FDDCHVKYSA-N 441.403 2.778 0 1 IFAF CC(=O)NC1=C(CN2CCOCC2)N=C(c2ccccn2)N[C@H]1c1ccc(F)cc1Cl 1772626986 XHCUGXSYTOIZNO-FQEVSTJZSA-N 443.910 2.645 0 1 IFAF CC(C)(C)OC(=O)N1CCN(C(=O)c2cn(-c3ccc(C(F)(F)F)cc3)nn2)CC1 1857563874 NKPVPVBQEBEDTM-UHFFFAOYSA-N 425.411 2.979 0 1 IFAF CN(C)c1ccc(CNC(=O)c2csc(CCNCc3nc4ccccc4[nH]3)n2)cn1 1857573735 JSOHRUZTCVGMNA-UHFFFAOYSA-N 435.557 2.743 0 1 IFAF CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](C(=O)N[C@H](C)c3ccccc3)C(C)C)ccc21 15890121 WSBKTZHSUAZLNL-ZHRRBRCNSA-N 443.569 2.776 0 3 IFAF CC(C)OC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CCN(C)C 13605895 HZTYQOZOOMQWMC-UHFFFAOYSA-N 428.533 2.710 0 1 IFAF CC(C)n1cnc2c(NCc3ccc(Br)cc3)nc(N(CCO)CCO)nc21 26644131 KXWPJLNSYQKTCM-UHFFFAOYSA-N 449.353 2.573 0 1 IFAF COC(=O)CN1C(=O)C2(CCN(C(=O)CCC(=O)c3ccccc3)CC2)c2ccccc21 28528913 RNIKEYISRYJJBB-UHFFFAOYSA-N 434.492 2.730 0 1 IFAF CC(C)NC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](C)[C@H](CN(C)C(=O)NC(C)C)O2 95664466 MHYAYZSJPJODMA-KXBFYZLASA-N 433.553 2.735 0 1 IFAF CCN1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NCc1ccccc1)[C@@H]2CO 95879412 LNUHRNPBOIOPJX-VGCGRUFVSA-N 443.547 2.815 0 1 IFAF C[C@@H]1CN(Cc2c[nH]nc2-c2c[nH]c(C(N)=O)c2)CCN1c1ccc(C(F)(F)F)cn1 115164468 MNNXECRAAFWONK-GFCCVEGCSA-N 433.438 2.628 0 1 IFAF CN(C)CCOc1ccc2nc(CCC(=O)Nc3nnc(-c4ccncc4)s3)[nH]c2c1 587024246 QXKRCDVHLRLADV-UHFFFAOYSA-N 437.529 2.988 0 1 IFAF CCn1nccc1[C@@]1(CC(=O)C(=O)OC)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587583039 SXTLHSDMANXXFB-WMZHIEFXSA-N 436.420 2.598 0 1 IFAF CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@@]12N[C@H](C)Cc1ccc(F)c(Br)c12 587828493 SWQJUYXYUBNMLL-XVKJHSHCSA-N 426.282 2.977 0 1 IFAF CCOC(=O)[C@H]1C(=O)N(C)c2ccccc2[C@@]12NCCc1cnc3c(OC)cccc3c12 963071198 WZPQOYAIIXVYRN-BWKNWUBXSA-N 431.492 2.788 0 1 IFAF C[C@@H](NS(=O)(=O)CCCn1ccc(O)nc1=O)c1ccc(F)c(SCC2CC2)c1 1772653521 AZQYNEMFYKMIIJ-CYBMUJFWSA-N 441.550 2.661 0 1 IFAF COc1cc(C[C@H]2[C@H]3O[C@@H](c4ccccc4)[C@@H](CN2C(C)=O)N3C(C)=O)cc2c1OCO2 2356555206 LWBQQWFBVWVQDG-SMKKKYSBSA-N 438.480 2.512 0 1 IFAF CCCCN1C(=O)[C@@H](CC(=O)NCC2CCCCC2)CC(C(=O)N2CCOCC2)=C1C 61921972 XSWWSYSBFWBFKV-HXUWFJFHSA-N 433.593 2.854 0 3 IFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2[C@@H](C)C(=O)N1CCN(c2ccccc2)CC1 8605377 GVFRDNFBJXVESG-HNNXBMFYSA-N 447.461 2.972 0 1 IFAF COc1ccc(C[C@@H]2COC(=O)[C@]2(Cc2ccc(OC)c(OC)c2)OC(C)=O)cc1OC 14646907 NPBCPNXLLFVLDR-HOYKHHGWSA-N 444.480 2.981 0 1 IFAF biogenic FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12)[C@@H]1CCCCN1 28526997 AWDJYEYUDBHRRD-KRWDZBQOSA-N 440.458 2.979 0 1 IFAF CC[C@@H]1CCCNC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]2O)CC[C@H](C)CCC1 28965837 WZHRZOAOWSWFFT-JBKILYGRSA-N 442.641 2.585 0 1 IFAF in-vitro CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccccc5)n4)CO[C@H]23)cc1 36368082 BKFLVQGPDMCOHK-UEQSERJNSA-N 431.540 2.946 0 1 IFAF biogenic CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C 37263688 FBHSPRKOSMHSIF-NADGHRDBSA-N 441.524 2.563 0 1 IFAF O=C(CN1CCCC1)Nc1ccc(Cc2ccc(NC(=O)CN3CCOCC3)cc2)cc1 66078423 UJALODIJGUMCKQ-UHFFFAOYSA-N 436.556 2.582 0 1 IFAF C[C@@H](NC(=O)c1csc(-c2ccc(Cl)cc2)n1)C(=O)OCCOCCN(C)C 82083777 FATIRBCDYDTWFC-CYBMUJFWSA-N 425.938 2.703 0 1 IFAF COCCCNC(=O)[C@@H]1CCCN1c1nc(-c2cc(OC)c(OC)c(OC)c2)cs1 82195551 OBTKPBGSLFMZAI-INIZCTEOSA-N 435.546 2.957 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@H]21 95566374 WRKYVIHZIFPYOT-ILZDJORESA-N 442.443 2.933 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CC)[C@H](C)CO2 95693559 ILJGMXMVVDGLNM-RZQQEMMASA-N 433.549 2.778 0 1 IFAF COc1ncc(Nc2ncc([C@@H](C)N3CCOCC3)cc2-c2nc(C)nc(N)n2)cc1F 113233678 NSLPSCGNZPYBNX-GFCCVEGCSA-N 440.483 2.504 0 1 IFAF CCc1cc(C(=O)Nc2n[nH]c3c2CN(C(=O)N2C[C@@H]4CCCN4C[C@@H]2C)C3(C)C)no1 114184057 CEEUIIAHOGBUOL-KBPBESRZSA-N 441.536 2.552 0 1 IFAF COC(=O)C1=C(C)NC(=O)N[C@H]1[C@]1(c2ccc(C)cc2)CC(=O)c2cc(C)cc(N)c2O1 587401584 SQQWNTAAXVYCOZ-ZJSXRUAMSA-N 435.480 2.875 0 1 IFAF CCOC(=O)C[C@]1(c2ccn(C)n2)N[C@@H](C(=O)O)Cc2ccc(Cl)c(C(F)(F)F)c21 963168583 DDDZMIZLKYMGAD-KZULUSFZSA-N 445.825 2.888 0 1 IFAF COC(=O)CS(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc(-c3ccccc3)nn2C)cc1 1857611536 RGCIZZJWKXUYBB-OAHLLOKOSA-N 441.509 2.525 0 1 IFAF O=C(NCc1ccc(F)cc1)c1nn(CCO)c2c1CN(Cc1c[nH]c3ccccc13)CC2 1857613244 OLQAYXKHXKSOBD-UHFFFAOYSA-N 447.514 2.984 0 1 IFAF O=C(c1ccc(Cl)cc1)N1CCN(CCN2CC[C@@]3(C2)C(=O)Nc2ccccc23)CC1 1857647646 KSAJZUQQFWZUSQ-DEOSSOPVSA-N 438.959 2.694 0 1 IFAF CC(C)CNC(=S)N(CCCN(C)C)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3 6015113 KUOCTRSYNGFSAK-UHFFFAOYSA-N 432.590 2.584 0 3 IFAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@H]1c1ccc(OC)cc1OC 773036 UQEQQXYUZUCICM-LXBDKUERSA-N 441.528 2.749 0 1 IFAF Cc1cc(NC(=O)CSc2nc3ccsc3c(=O)n2-c2ccc(C(N)=O)cc2)no1 2925023 HIPCYEGKTBOTCE-UHFFFAOYSA-N 441.494 2.573 0 1 IFAF CN1C(=O)c2ccccc2[C@H](C(=O)NCCCN2CCOCC2)[C@@H]1c1c[nH]c2ccccc12 20154531 IYXXLFSMDYDADM-ZEQRLZLVSA-N 446.551 2.917 0 1 IFAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@H](CN)CNC(C)=O)c2c1C 118821735 RBYNIYZLGVBSMK-CYBMUJFWSA-N 447.492 2.511 0 1 IFAF O=C(Cc1ccccc1)O[C@H]1C=C[C@@H](n2ccc(=O)n(Cc3cc(F)cc(F)c3)c2=O)C1 169324088 IQINZRGAIPRWBK-RTWAWAEBSA-N 438.430 2.992 0 1 IFAF CNS(=O)(=O)c1cccnc1OCc1ccc(-c2ccc(OCCOC)cc2C)cn1 169349164 IGRDRFYKHJZZBI-UHFFFAOYSA-N 443.525 2.964 0 1 IFAF CN1CCC[C@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@@H]4SC=CN34)c3cccnc32)C1 169362184 AGURDUIHGPJRCR-SGTLLEGYSA-N 437.978 2.849 0 1 IFAF CC(C)c1ccc(CO[C@H]2CN(CC(N)=O)C[C@@H]2Nc2nc3ccc(F)cc3[nH]2)cc1 206750405 OTPBNDNHCAYXRB-SFTDATJTSA-N 425.508 2.992 0 1 IFAF COC1CN(S(=O)(=O)NC(=O)c2cc(C3CC3)c(OCC3CCCC3)cc2F)C1 216252623 WZTDOVDBRLYNSW-UHFFFAOYSA-N 426.510 2.577 0 1 IFAF COc1ccc(C(=O)NCCNC(=O)c2ccc(-c3cccc4[nH]nc(N)c34)cc2)cc1 473160483 XZYNVPHYHRRQKH-UHFFFAOYSA-N 429.480 2.981 0 1 IFAF COc1ccc(NS(=O)(=O)c2ccc3nc(CNC(=O)c4cscn4)[nH]c3c2)cc1 587027482 DQWAEMQIRQXJLV-UHFFFAOYSA-N 443.510 2.759 0 1 IFAF COc1ccccc1[C@]1(C)C[C@@H]1c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1 587931607 LBCMTJVPXHEEQP-CLOONOSVSA-N 434.540 2.767 0 1 IFAF CCC(=O)[C@@H]1C(=O)OC(C)=C[C@]12c1scnc1C[C@@H](C(=O)O)N2C(=O)OC(C)(C)C 963152338 UHQPYOYCWRKDLJ-KBARZSOFSA-N 436.486 2.641 0 1 IFAF O=C1C[C@@H](C(c2ccccc2)c2ccccc2)C(=O)N1CN1CCN(c2ncccn2)CC1 1772598492 KFKCWSQHLWRRGI-QFIPXVFZSA-N 441.535 2.763 0 1 IFAF C[C@@H](N=c1nc(O)c2cnn(C3CCCC3)c2[nH]1)C(=O)Nc1ccc(C(F)(F)F)cn1 1911571367 LRHRVGAETHTJJF-SNVBAGLBSA-N 435.410 2.922 0 1 IFAF COC(=O)C1=C[C@H](OC(C)=O)[C@H](O)[C@@H]2[C@]1(C)CC[C@@H]1[C@H](O)O[C@@H](c3ccoc3)C[C@@]12C 2356692521 ZOVBLVRDCOPISO-SGLOGBTOSA-N 434.485 2.504 0 1 IFAF COc1ccc([C@@H]2[C@H](C(=O)N3CCOCC3)CC(=O)N2C(=O)/C=C/c2ccccc2)cc1 206025033 ZDNYZVVYASDGID-AHIKMHNJSA-N 434.492 2.684 0 3 IFAF CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NCC(=O)O)C(=O)Nc1ccccc1 27889046 IEJUQNIPUKZOAL-SFTDATJTSA-N 425.529 2.832 0 1 IFAF COc1ccc([C@H]2CN(C)Cc3cc(OCCCN4CCS(=O)(=O)CC4)ccc32)cc1 28818064 JXLGDCHDFPYUFA-XMMPIXPASA-N 444.597 2.772 0 1 IFAF CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@@H]4O[C@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31 40404963 UPNPHDYOBCYLCB-ASHHVVGXSA-N 438.561 2.746 0 1 IFAF O=C1NCc2[nH]c3c(ccc4cnc(-c5cncc(OCCN6CCOCC6)c5)cc43)c21 72112356 BEYORXSIIKUPCA-UHFFFAOYSA-N 429.480 2.733 0 1 IFAF CCOP(=O)(OCC)[C@@H]1C[C@H](C(=O)Nc2cc(OC)c(OC)c(OC)c2)ON1C 95591222 RBRHKROWQVMRET-HZPDHXFCSA-N 432.410 2.879 0 1 IFAF Cc1nc(S(C)(=O)=O)ccc1NCc1cnn(C2CCN(C(=O)OC(C)C)CC2)c1 95596152 QUWCIKHGEJGREN-UHFFFAOYSA-N 435.550 2.784 0 1 IFAF CC(C)NC(=O)Nc1ccc2c(c1)CC(=O)N(C)C[C@H](C)[C@H](CN(C)C(=O)NC(C)C)O2 95663204 RSDYUVKEKAWUAX-JXFKEZNVSA-N 447.580 2.664 0 1 IFAF CON(C)C(=O)c1sccc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@@H]1C 103298554 YXRINLMJOUXGHC-VIFPVBQESA-N 429.907 2.571 0 1 IFAF O=c1c2cn[nH]c2c2ccc(-c3ccnc(N4CCNCC4)c3)cc2n1CC(F)(F)F 205099514 HRPLCTXLKMBUAW-UHFFFAOYSA-N 428.418 2.912 0 1 IFAF NC[C@H](Cc1ccc(Cl)cc1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587070585 RENZFPHPJJIBNI-HNNXBMFYSA-N 434.949 2.522 0 1 IFAF Oc1nc(O)c(I)c(-c2nc3c(F)c(F)c(F)c(F)c3[nH]2)n1 587181955 JEYVLQHVWWJNKV-UHFFFAOYSA-N 426.067 2.592 0 1 IFAF Cc1nn(C)cc1[C@]1(CN2CCOCC2)N[C@@H](C)Cc2ccc(F)c(Br)c21 587754483 DPHCCHXZBCKCPD-RBZFPXEDSA-N 437.357 2.740 0 1 IFAF COC(=O)[C@H](C(C)=O)[C@]1(C)c2cc(C(C)=O)ccc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 962622244 CKHXQEYAAXSPKT-BSRJHKFKSA-N 447.484 2.729 0 1 IFAF NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C[C@@H]3CCCN3)c2n1 1772622608 LVJGPCQGQKMJHE-LURJTMIESA-N 439.084 2.799 0 1 IFAF O=C(CCNC[C@@H]1CCNC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857587639 AXQLSSOZQMRROX-CYBMUJFWSA-N 442.614 2.593 0 1 IFAF CCOC(=O)CCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 13646394 OJXNTDHQQMJPKJ-UHFFFAOYSA-N 425.489 2.819 0 1 IFAF in-vitro COc1cccc2c1CC[C@H]1CN(CCn3c(O)nc4c(sc5nccnc54)c3=O)C[C@@H]21 13807901 GPDUPWFFWAUFED-XJKSGUPXSA-N 449.536 2.777 0 1 IFAF CC(C)C[C@H](N[C@H](Cc1ccccc1)N[P@](=O)(O)CNC(=O)c1ccccc1)C(=O)O 28225508 INFXCMLEECQQJD-PMACEKPBSA-N 447.472 2.807 0 1 IFAF COc1ccc2c(c1)CO[P@](=O)(OC[C@H]1CC[C@H](n3cnc4c(N)ncnc43)O1)O2 38146341 KIVOXFXIRSBNQB-HLOCGFJZSA-N 433.361 2.829 0 1 IFAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 82172659 ZWCPITFPZJTTQP-KPFFTGBYSA-N 446.592 2.789 0 1 IFAF CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H]1C 95688167 IYBONAPYVNZMDF-MRUHUIDDSA-N 448.564 2.571 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95716985 VFCWJKASGFIUHM-ACRKCGDHSA-N 437.540 2.950 0 1 IFAF CN1c2ccc(-c3ccccc3F)cc2[C@@H]2[C@@H](CCN2C(=O)CN2CCOCC2)[C@H]1CO 95878189 TZEUTCKSWGGCQC-CYSDGLOUSA-N 439.531 2.525 0 1 IFAF O=C(C[C@@H]1CC[C@@H](NC(=O)Nc2ccc(F)cc2)[C@H](CO)O1)NCc1cccc(F)c1 95904666 DHOWJJIGAGTGEO-ZCNNSNEGSA-N 433.455 2.701 0 1 IFAF CCc1ccc(Nc2cncnc2)c(C(=O)Nc2cc(-c3ccccn3)nn2CCO)n1 96167405 WWCIYWZWNMUYBW-UHFFFAOYSA-N 430.472 2.681 0 1 IFAF CC(C)(Oc1ccccc1Cl)C(=O)NC1[C@H]2CC3C[C@H]1CC(S(N)(=O)=O)(C3)C2 101101542 IKXWOMITWYKYSN-REZNSDQESA-N 426.966 2.849 0 1 IFAF NC(=O)c1ccc(N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2)c2cncnc12 147594479 MSTMCABMBBYBGR-AWEZNQCLSA-N 429.402 2.756 0 1 IFAF COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]5CN6C[C@H](C)[C@@H](CC[C@@]52COC(C)=O)[C@]63O)CC[C@@H]41 238736642 SSBBDAORPHDCOF-DUMKISSKSA-N 429.557 2.896 0 1 IFAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587345393 PCEACFRPZXJSNB-GWJPWWOOSA-N 427.428 2.670 0 1 IFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CC4(CCC4)C3)n2)cc1OC(F)F 653754931 UVTJUTXKDRTFTM-KBPBESRZSA-N 430.459 2.690 0 1 IFAF COC(=O)c1cc([C@]2(c3ccc(OC)cc3)N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c[nH]1 963509381 MUOAVDQBNXITOU-CYFREDJKSA-N 436.464 2.715 0 1 IFAF COc1ccc(CNC(=O)N2CCN(c3ncnc4cc(OC)c(OC)cc34)CC2)cc1 13491504 CTAAJNCORHXQMV-UHFFFAOYSA-N 437.500 2.687 0 1 IFAF Cc1sc2nc(SCCCN3CCN(c4ncccn4)CC3)n(C)c(=O)c2c1C 13761034 QPKMMMONLNCLLW-UHFFFAOYSA-N 430.603 2.706 0 1 IFAF CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CN(C)C)cn1 35861515 WHXLEMAORSOGRZ-SFHVURJKSA-N 435.519 2.924 0 1 IFAF COc1c(O)cc2c(O)c1C[C@H](C)OC(=O)c1c(O)cc(O)c(Cl)c1CCC(=O)N2 40763986 VNQYIWZZSQQBKT-QMMMGPOBSA-N 437.832 2.844 0 1 IFAF COc1cc(OC)c(S(=O)(=O)N2c3ccccc3CC[C@@H]2C)cc1NS(C)(=O)=O 73279272 DYVHPJBHLVNHSQ-ZDUSSCGKSA-N 440.543 2.605 0 1 IFAF Cc1oc(C(c2ccccc2)c2ccccc2)nc1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O 143828911 XBWJSDKSYBXGJG-SFHVURJKSA-N 449.511 2.609 0 1 IFAF Cn1c2c(c3ccccc31)CCN1C(=O)[C@H]3S[C@@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]31 169290797 ROBPMFOYMOZBLS-FVJVTNMWSA-N 429.501 2.651 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)CC1 169365758 YNJVCNKZQNAPMV-PYKARKRHSA-N 435.568 2.651 0 1 IFAF C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)[C@@H](C(F)(F)F)C1 220406970 DSAITOVMHXGRHU-RISCZKNCSA-N 435.410 2.637 0 1 IFAF CC1=C(c2ccc3nc(-c4cncc(I)c4)[nH]c3c2)NNC(=O)C1 587184253 GZOWWBRNIRGXMS-UHFFFAOYSA-N 431.237 2.985 0 1 IFAF CC[C@@H]1CN2CC[C@]3(Nc4cccc(OC(C)=O)c4C3=O)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 1857599339 CQSSSZPEGKPOOV-MWKAPQDYSA-N 442.512 2.783 0 1 IFAF CC1=C[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN(C)C 2356300324 HBKCNIMWFBSVRR-TUNNFDKTSA-N 435.634 2.887 0 1 IFAF CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2 13588461 KNRLVDRDQDJIMP-RGEXLXHISA-N 442.585 2.789 0 1 IFAF NCCc1cn(S(=O)(=O)c2ccc(I)cc2)c2ccccc12 14975913 XRNLLJUFPLPFPZ-UHFFFAOYSA-N 426.279 2.984 0 1 IFAF COCCn1c(=O)c(NC(=O)CCC2CCCC2)c2n(c1=O)[C@H](c1ccccc1)CN2 82210405 SEWBTMIXAUJMOX-SFHVURJKSA-N 426.517 2.580 0 1 IFAF CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)/C=C/Cl)cc2)CC1 84703880 HSJFIKQFCGIASR-CMDGGOBGSA-N 429.926 2.619 0 1 IFAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H]1C 95679809 CSNNSJDFQTXECX-WHSLLNHNSA-N 445.560 2.778 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)NC[C@H]1C 95693238 RIFMDYVXBSMSIP-PNCHPQGNSA-N 439.556 2.961 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)CC1CCOCC1)O2 95701020 HVOZUFLAMMHOAO-QOFMXCHBSA-N 431.577 2.693 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cc2noc(-c3ccc(F)cn3)n2)c1 210620026 HCUREBSNYDMSKO-FQEVSTJZSA-N 449.446 2.591 0 1 IFAF CC(C)Oc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C(F)F)N=C(N)O[C@@H]4C[C@@H]43)c2)cn1 226082860 MCEGGIMKRBWGNC-PGICJIBASA-N 435.406 2.849 0 1 IFAF CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N1C[C@@H]2C(Br)=NO[C@H]2C1 473156151 SSFOIHMDVJUINV-JYJNAYRXSA-N 438.322 2.893 0 1 IFAF NS(=O)(=O)c1cccc2nc(Cc3csc(-c4ccc5c(c4)OCCO5)n3)[nH]c12 587017217 JIKAQIUHKAPSTQ-UHFFFAOYSA-N 428.495 2.696 0 1 IFAF O=C(c1ccc2nc(Cn3ccc4ccc(Cl)cc43)[nH]c2c1)N1CCN(CCO)CC1 587080956 VWUGTMBMLXVVJX-UHFFFAOYSA-N 437.931 2.969 0 1 IFAF C[C@]12C[C@@H](Cc3ccccc3)N(CC(=O)NCCOc3ccccc3)[C@H]1CCCC(=O)N2 618016932 WQKFOEMBDPMUHB-JJTGBXKASA-N 435.568 2.926 0 1 IFAF CCOC(=O)[C@]1(c2ccc(Br)s2)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963549122 IXYRWOJEVLIWNE-SGTLLEGYSA-N 440.315 2.930 0 1 IFAF O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1[C@H](CO)c1ccccc1 1772590399 HRSNHMRHSYFCLY-JOCHJYFZSA-N 433.512 2.795 0 1 IFAF COc1nn(C2COC2)c2ncnc(NS(=O)(=O)c3cccc(Cl)c3Cl)c12 1772646092 KXZMXTMTKANOKL-UHFFFAOYSA-N 430.273 2.514 0 1 IFAF O=c1n(CCCCN2CCN(c3cccc4scnc34)CC2)nc2c(F)cccn12 1911571480 FGEAKGKYBVSAPW-UHFFFAOYSA-N 426.521 2.847 0 1 IFAF O=C(Nc1ccc(F)cc1F)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(-c3ccccc3)cn2)[C@H]1O 2356297658 XCWUNUBHJURYBK-XKRYSZRTSA-N 442.422 2.676 0 1 IFAF COc1cc2c(c(CO)c1OC)C=C1c3c(cc(O)c(OC)c3OC)CCN1[C@@H]2OC 2356856550 SAZQHZBOANKMPY-HSZRJFAPSA-N 429.469 2.934 0 1 IFAF COc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCN(C/C=C/c2ccccc2)CC1 35457645 XAKWSVIQOLPJDQ-RMKNXTFCSA-N 429.542 2.673 0 3 IFAF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]3(C)[C@]2(C(=O)CO)O1 29747050 VOVIALXJUBGFJZ-YSADCPOQSA-N 430.541 2.717 0 1 IFAF CCS(=O)(=O)N1CCC(N[C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 72102938 JOMGYWCQSNFUQC-SFHVURJKSA-N 428.480 2.989 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@H]3C(=O)OCCN(C)C)cs2)c1 82085500 VNNFMPFYNWANNS-SFHVURJKSA-N 433.530 2.537 0 1 IFAF O=C(NC1CCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2CC1CC1 95879126 UQMALDGDLJOZEM-AZOUXBGGSA-N 433.552 2.558 0 1 IFAF N[C@H]1CC[C@H](CNC(=O)[C@@H]2CCCN2C(=O)C2(O)c3ccccc3-c3ccccc32)CC1 253691813 WJPYSLNVRNBWAJ-BSRJHKFKSA-N 433.552 2.528 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(Cl)c(Cl)nc3[nH]2)[C@H](C)O)cc1 586935195 CMELKJGNANXYEX-ISVAXAHUSA-N 431.301 2.674 0 1 IFAF O=C1CCc2cc3[nH]c(-c4ccc(S(=O)(=O)NC[C@@H]5CCCO5)cc4)nc3cc2N1 586947026 RHLYJLDQFUOIFZ-HNNXBMFYSA-N 426.498 2.572 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)NCCCC(=O)O)cc1)O2 587407538 AMGQMAYEUHZNFC-NRFANRHFSA-N 432.498 2.601 0 1 IFAF CCn1nccc1[C@@]1(CC(=O)C(=O)OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587762731 ZVTAEFPJLUCMHR-WYRIXSBYSA-N 438.297 2.715 0 1 IFAF COc1cc([C@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)ccc1OCC(=O)O 962966683 MYKOCKJCHJXTGP-RBZFPXEDSA-N 441.814 2.953 0 1 IFAF C[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nn1C)c1ccc(S(=O)(=O)CC(=O)O)cc1 1857586315 AVUADSFTJKCLGM-CYBMUJFWSA-N 445.472 2.576 0 1 IFAF CS(=O)(=O)[C@H]1C[C@H]2c3c(c4ccccc4n3S(C)(=O)=O)C[C@H]1N2Cc1ccccc1 1911585943 DIHRJSQYIBGXIC-HKBOAZHASA-N 444.578 2.734 0 1 IFAF COc1ccc(C(=O)[C@H]2[C@@H]3[C@H](C(=O)[C@H]4OC[C@@H]3O4)[C@@H]3C=Cc4ccccc4N32)c(OC)c1 13813072 SENZXLJEQCKYHY-XIHWGFKTSA-N 433.460 2.727 0 1 IFAF CCN(CC)C[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CCO1 26288642 QGJVTUIQIULLMU-AWEZNQCLSA-N 435.471 2.860 0 1 IFAF CN[C@H](C)[C@@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 27989532 BXXYTJKVSWNESQ-VXGBXAGGSA-N 446.429 2.935 0 1 IFAF CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCC2)CC[C@@H](N[C@@H]2CCOC[C@H]2F)C1 66066472 AKMCXNQIYOMGQU-LYMOZDFWSA-N 449.611 2.900 0 1 IFAF CS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C4CCC4)n[nH]c3c2)c1 68206488 VTBFNPMSMPHALX-NRFANRHFSA-N 444.557 2.904 0 1 IFAF CC(C)CC(=O)N(Cc1ccc(S(C)(=O)=O)cc1)c1cc(F)cc(-c2nnn[nH]2)c1 84706957 SILQXRSMAJOSCL-UHFFFAOYSA-N 431.493 2.989 0 1 IFAF CC(C)N1C[C@@H](c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)OC1=O 95582268 JRPZTMIRCLOWKY-IHPCNDPISA-N 425.441 2.729 0 1 IFAF COCC(=O)N1CC2(C1)[C@H](c1ccc(-c3cccc(C)c3)cc1)[C@H](CO)N2C(=O)C1CC1 95794732 RSWMBKZIDGCISK-LADGPHEKSA-N 434.536 2.586 0 1 IFAF Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccn5)C[C@@H]34)cc2)cc1 95866429 XKMPTVKEVIBDKA-XFAFFCHDSA-N 441.531 2.797 0 1 IFAF COCCN1CCCc2ccc(Cn3cc(C(=O)NCc4c(C)cc(N)nc4C)cn3)cc21 114077831 KEIRCROKHGIIMH-UHFFFAOYSA-N 448.571 2.854 0 1 IFAF O=C(c1ccc2c(c1)-c1cc(Cl)c3cccnc3c1NS2(=O)=O)N1CC[C@@H](O)C1 205633800 VMVKRQHATDBUGT-GFCCVEGCSA-N 429.885 2.876 0 1 IFAF COc1c(-c2ccc3c(c2)OCO3)oc2cc(OC[C@H](O)C(C)(C)O)cc(OC)c2c1=O 205968284 KVWNCMBIPIWNCQ-SFHVURJKSA-N 444.436 2.717 0 1 IFAF COc1cccc2nc([C@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c12 586939244 SFUNAZXWWLMAIY-LJQANCHMSA-N 430.530 2.883 0 1 IFAF O=S(=O)(NCCc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)c1ccc(Cl)nc1 586942867 RCFRSJJPGMMONQ-UHFFFAOYSA-N 441.222 2.546 0 1 IFAF CN(C)S(=O)(=O)c1cccc2nc(C[C@@H](N)c3ccc(Br)cc3F)[nH]c12 587144204 JIDYYDINYADCLR-CYBMUJFWSA-N 441.326 2.957 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@](CS(C)(=O)=O)(c1cncc(Br)c1)O2 587409295 RIIXXGRPDZSGGT-KRWDZBQOSA-N 425.304 2.640 0 1 IFAF CC(=O)N1C[C@@H]2[C@H](c3cc(-c4cnc(N)c(OC(F)F)c4)nc(N4CC5CC4C5)n3)[C@@H]2C1 653750413 HWPLHPZKDMHJEB-GVHBLSMWSA-N 442.470 2.513 0 1 IFAF CCC(CC)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NCC(=O)O 1772641603 XTZNPNPXVDSSKQ-UHFFFAOYSA-N 449.504 2.940 0 1 IFAF COCCNC(=O)[C@H]1CCC[C@@H](NCc2ccc(C(F)(F)F)cc2)CN(C)C(=O)C1 2356561031 NIWMGOMSFKOELY-FUHWJXTLSA-N 429.483 2.575 0 1 IFAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccc(OC(F)(F)F)cc2)[C@@H]1Cc1ccnc(C2CC2)n1 2356566525 KWQOOBAYOWFZGB-IYWMVGAKSA-N 437.462 2.943 0 1 IFAF CCNC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C3=CC=C[CH]N3)CC2)C[C@@H]1C(C)C 2356841577 OCAFGXRMLUTDLI-FDFHNCONSA-N 442.628 2.857 0 1 IFAF CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 2487451 XHWDZMQRTRJNHD-HKUYNNGSSA-N 433.549 2.876 0 1 IFAF OC[C@@H]1O[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc(F)cc4)ncnc32)[C@H](O)[C@@H]1O 13528442 WEPJBRSBEXYEES-JEBQKTDQSA-N 436.443 2.593 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)c2cccnc2SC)C1 82198226 AOTVBKOCQYJHFV-NBMJBFSESA-N 437.606 2.727 0 1 IFAF CS(=O)(=O)N1CCC2(CC1)CN=C1c3ccc(Br)cc3SC(=N)N1C2 95574403 KTHDVRJXJNQSDG-UHFFFAOYSA-N 443.392 2.594 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C2=O 95688434 HCBZRBWAINIAIP-GCKMJXCFSA-N 433.549 2.778 0 1 IFAF Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)cc1 95869554 ILADHFOUDJHQSQ-SONWIMMPSA-N 427.504 2.868 0 1 IFAF Cc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccn5)C[C@@H]34)cc2)c1 95871514 LCMIBNJXNZVXOY-XFAFFCHDSA-N 441.531 2.797 0 1 IFAF CC(=O)O[C@]1(C)CCC[C@@](C)(O)[C@@H]2O[C@H]([C@@H]1O)[C@@H]1[C@H]2[C@@H](C(C)C)CC[C@@]1(C)OC(C)=O 141163347 ULRJPFSIVFAPGP-MQBLNODSSA-N 440.577 2.992 0 1 IFAF N=C(N)Nc1nc(-c2cccc(N3CCN(CCCN)CC3)c2)c2cc(Cl)ccc2n1 167397680 YSDVRQPNBLYBPO-UHFFFAOYSA-N 438.967 2.726 0 1 IFAF C[C@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2cccc3ccncc23)no1 226104919 HFNDQXDXAMFAAE-AHIWAGSCSA-N 447.455 2.954 0 1 IFAF O=S(=O)(c1ccc2nc(O)cc(-c3nc4cc(Cl)ncc4[nH]3)c2c1)N1CCOCC1 586956565 DCVZAYFWOVOYMU-UHFFFAOYSA-N 445.888 2.553 0 1 IFAF O=S(=O)(O)c1ccc2nc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)[nH]c2c1 586968574 APVASHCUAZLQRZ-UHFFFAOYSA-N 432.439 2.881 0 1 IFAF O=S(=O)(c1ccc2nc(-c3cc(Br)cnc3F)[nH]c2c1)N1CCOCC1 587177881 DSYOZTFQZCYDBL-UHFFFAOYSA-N 441.282 2.547 0 1 IFAF COC(=O)[C@@]1(c2ccc(Br)cc2)CCc2nc3nc(O)nc(O)c3cc2C1 587366115 JXHKFSCXXOXYTH-IBGZPJMESA-N 430.258 2.798 0 1 IFAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cn3cc(C(C)(C)O)nn3)c2)c2cnccc21 1772584174 USDDDDJOGWFQBE-UHFFFAOYSA-N 447.499 2.701 0 1 IFAF COc1ccccc1-c1ccnc(N[C@@H]2CO[C@@H]3[C@H](NC(=O)Nc4ccccc4)CO[C@H]23)n1 2356838003 LPGMZGKXVPEZTQ-UGESXGAOSA-N 447.495 2.921 0 1 IFAF CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)oc1cc(N3CCOC3=O)ccc12)C(=O)O 43119709 PKQOURGVZCVPOK-SFHVURJKSA-N 432.454 2.930 0 1 IFAF Cc1cc(N2CCN(CCCCc3nc4c(c(=O)n3N)CCCC4)CC2)nc2ccccc12 59854451 QZHACJCMCCGZRU-UHFFFAOYSA-N 446.599 2.837 0 1 IFAF Cc1cnc(NC2(CO)CCCC2)nc1C1=CN=C(C(=O)N[C@H](CO)c2ccccc2)C1 87612992 YKFPVQWNEZGUMX-HXUWFJFHSA-N 435.528 2.537 0 1 IFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2)O1)NCCc1ccccc1 95884955 CWSXDRNTEREEBO-FQUZAXHOSA-N 438.568 2.545 0 1 IFAF 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Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)C3CC3)c2)n1 95562368 FOVDAQSOCPEZCB-UHFFFAOYSA-N 432.897 2.520 0 1 IFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1CCc1ccccc1 95880843 NHVIPDPJFBYRJV-YQIMAOPZSA-N 444.531 2.895 0 1 IFAF Cc1cc(C)nc(N2C[C@@H]3CCN(C(=O)c4c(C)noc4-c4snnc4C)C[C@@H]32)n1 116828644 OBZDRYNAXVTAJE-GJZGRUSLSA-N 425.518 2.568 0 1 IFAF CN(C1CCN(c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)CC1)S(C)(=O)=O 143220300 ZDHMRLLHWVUSBY-UHFFFAOYSA-N 440.525 2.855 0 1 IFAF O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@]12CCO[C@H]1C[C@H](NC1CCOCC1)C2 221263611 CAGPJJHQNXWRMO-CUWPLCDZSA-N 439.478 2.691 0 1 IFAF COc1ccc(F)cc1-c1ccnc2[nH]c(C3CCN(C(=O)CNCCO)CC3)cc12 226069618 QTROMHAUINAJRE-UHFFFAOYSA-N 426.492 2.666 0 1 IFAF CCCC(=O)O[C@H]1[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]2CC[C@@H]3C(=O)O[C@@H]4O[C@@H](O)[C@]2([C@@H]43)[C@H]1O 238772076 AGZDIYGEWDGBQP-REKPZJTMSA-N 436.545 2.766 0 1 IFAF CCOC(=O)Cn1cc(COCc2c(-c3ccc(OC)cc3)nc3sc(C)nn23)nn1 473248417 NYAHYTBSGIRMJW-UHFFFAOYSA-N 442.501 2.646 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)c(Cl)nc3[nH]2)[C@@H](C)O)cc1 586935196 CMELKJGNANXYEX-OQPBUACISA-N 431.301 2.674 0 1 IFAF O=S(=O)(NCc1ccco1)c1ccsc1-c1nc2c(S)nc(S)nc2[nH]1 586946381 WMKHRNBYXOGQNH-UHFFFAOYSA-N 425.542 2.730 0 1 IFAF COC(=O)c1cccc(NC(=O)c2cc(-n3cc(CNc4cc(C)[nH]n4)nn3)ccc2O)c1 653702308 VIGCHZBAMJIXFT-UHFFFAOYSA-N 447.455 2.655 0 1 IFAF C[C@]1(c2cnc3[nH]c4ccccc4n3c2=O)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963220658 IFXMZGLUPIBLDT-CYFREDJKSA-N 425.448 2.586 0 1 IFAF C[C@]1(c2nnnn2-c2ccc3c(c2)OCCO3)CCC(=O)N1CCc1c[nH]c2ccccc12 95604065 KMFBDBYFHRAFTR-XMMPIXPASA-N 444.495 2.995 0 3 IFAF C/C(=C\COc1ccc(CCNC(=O)c2ccccc2)cc1)[C@H](O)C[C@@H](O)C(C)(C)O 13307400 GDCAKUNBXRNADM-JJEMHMFQSA-N 427.541 2.867 0 1 IFAF endogenous,in-man O=C(c1ccc2c(c1)OCO2)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCCC1 95869407 WEVUZDJZHPQUAH-OFNKIYASSA-N 448.519 2.787 0 1 IFAF O=C(NCC1CCCCC1)[C@@H]1N[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@H]1CO 95878954 MFFJPTABSHJQPM-YXPKMTABSA-N 425.573 2.753 0 1 IFAF CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)N3Cc4ccncc4C3)cc2)cn1 96283096 GBWFXYVAVDSWDW-UHFFFAOYSA-N 425.514 2.917 0 1 IFAF O=C(NC1CCC2(CC1)NC(=O)N(CCOc1ccc(F)cc1)C2=O)c1ccccc1 103186419 GAFRXYYJACSQQY-UHFFFAOYSA-N 425.460 2.868 0 1 IFAF COC(=O)c1ccc2c(c1)C(NCCCN)=C1C(=N[C@@H]3C=CC(Br)=C[C@@H]13)N2C 103186522 GCJYVCVMFKJPAO-GDBMZVCRSA-N 443.345 2.818 0 1 IFAF CC1(C)c2[nH]nc(NC(=O)c3cccc(Cl)n3)c2CN1C(=O)N1CCN2CCC[C@@H]2C1 114182590 FQFNUHQYNGQBNA-CYBMUJFWSA-N 443.939 2.661 0 1 IFAF COc1cc([C@@H]2c3cc4c(cc3O[C@@H](N3CCNCC3)[C@H]2C)OCO4)cc(OC)c1OC 254112293 DBEFHKMWRWJVAF-PINLKFFASA-N 442.512 2.833 0 1 IFAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc(C(=O)c3ccccc3)c2)nc1O 261513612 UOGLYILRMWEYRW-UHFFFAOYSA-N 440.503 2.797 0 1 IFAF CN1[C@@H]2C[C@@H](O)[C@H]1C[C@@]1(C2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963418239 RZDXRBPXIZSRIT-CWGRZFPVSA-N 445.519 2.742 0 1 IFAF CNC(=O)[C@H](NC(=O)N1CCc2cnc(NC(C)C)nc2C1)c1ccc(F)c(Cl)c1 1772649025 LDLNGFSXRVFZKB-QGZVFWFLSA-N 434.903 2.644 0 1 IFAF O=C(CCNCc1ncon1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857577245 RLPDSWAQEYDOAO-UHFFFAOYSA-N 441.542 2.567 0 1 IFAF COC(=O)[C@H]1CN(Cc2ccc(F)cc2)CCS(=O)(=O)N1Cc1ccc(Cl)cc1 96020384 USKSZQPUIUBGCP-LJQANCHMSA-N 440.924 2.668 0 3 IFAF N=C(N)c1ccc2c(c1)[C@H](CC(=O)Nc1ccc(-c3ccccc3S(N)(=O)=O)cc1)CN2 13835131 SHPSDWKABJXDEI-MRXNPFEDSA-N 449.536 2.823 0 1 IFAF COc1cccc(CO[C@H]2C[C@H](C(=O)NCCCSC)N(C(=O)c3ccco3)C2)c1 82220880 RQBISOZBRNCRGX-RBUKOAKNSA-N 432.542 2.957 0 1 IFAF CCCCNS(=O)(=O)[C@@H](Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1 96258554 OGCUZFAGQNKAQM-SFHVURJKSA-N 445.497 2.854 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3C[C@@H]2CN(c2ncc4ccccc4n2)C3)c1 101334654 KCYPZENJVAFAOH-IEBWSBKVSA-N 425.496 2.870 0 1 IFAF CC[C@@H](C)OC(=O)CN1CC([N+](=O)[O-])=C(N(CC)Cc2ccc(Cl)nc2)N(C)C1 103219683 MKNOADOPIFVVDF-CQSZACIVSA-N 425.917 2.549 0 1 IFAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@@H]4[C@@H](C2)N(C)CC[C@]341 169289926 GUFHSJBKIHCMCT-MNAUNFAOSA-N 435.564 2.947 0 1 IFAF COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3ncc(C)c4c3CCO4)CC2)CC1 261151567 OZUAEHNGHNUWOV-MXVIHJGJSA-N 430.593 2.549 0 1 IFAF CN(C)S(=O)(=O)c1cccc2nc(Cn3nc(C(F)(F)F)c4c3CCCC4)[nH]c12 587119241 ALJDRNRFWHTIQW-UHFFFAOYSA-N 427.452 2.956 0 1 IFAF COC(=O)[C@@H]1[C@@H]2CC[C@@H](N2C(=O)OC(C)(C)C)[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587444466 QGIORNFLZSEKQH-MYYXLKGSSA-N 429.469 2.752 0 1 IFAF C[C@]1(n2cc([C@@H]3Oc4ccccc4C(=O)[C@H]3C(=O)c3ccco3)cn2)CCS(=O)(=O)C1 587612020 ILILQPZRZNKZTR-NYVOZVTQSA-N 440.477 2.825 0 1 IFAF CCOc1ccc(-c2nn(C(=O)c3c(N)cnn3C)c(=O)c3ccccc23)cc1OCC 587669766 OMDCUKHLUMBNSH-UHFFFAOYSA-N 433.468 2.865 0 1 IFAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2c(-c3ccccc3)nn3cc[nH]c(=O)c23)N1 963238709 WDBDBIGOTGTEGH-UGKGYDQZSA-N 437.459 2.926 0 1 IFAF CNC(=O)c1cccc(Nc2ncnc(N3CCc4c(cnn4-c4ccccc4)C3)n2)c1 1772655874 RAJVHPQXVCWTAA-UHFFFAOYSA-N 426.484 2.723 0 1 IFAF Cc1c(NC(=O)c2cc(CN(C)C[C@H](O)CO)cn3cnnc23)cccc1-c1ccccc1 1857544277 SSWKJNCEBUNBPU-FQEVSTJZSA-N 445.523 2.742 0 1 IFAF Cc1cc(-c2ccc(C(F)(F)F)cn2)[nH]c1C(=O)N[C@@](C)(CN)c1nc(CO)cs1 1857554185 RTDDQQACWDDEOX-SFHVURJKSA-N 439.463 2.957 0 1 IFAF CCCCCC=CCC=CCCCCCCCC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO 2356319120 DCLSORVKIYKBGI-WMIMKTLMSA-N 444.609 2.779 0 1 IFAF COc1cc(CC(=CNC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2 2356687947 HATJVFBKNDNVNS-UHFFFAOYSA-N 438.480 2.604 0 1 IFAF CO[C@@]12O[C@@]3(C)CC[C@@H](OC(=O)[C@@H]1[C@@H]1[C@@H]4[C@H](C[C@H]13)C(C)=C[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@@H]14)[C@H]2C 2356822011 FRBKPPYMYFAFHH-QKCNJQAMSA-N 432.557 2.522 0 1 IFAF CN(C)c1ccc(-c2ccnc(N[C@@H]3CO[C@@H]4[C@H](NCc5ccccc5)CO[C@H]34)n2)cc1 2356852244 QOMAYEHXRDHSCE-MOUTVQLLSA-N 431.540 2.946 0 1 IFAF Cc1ccc(CNC(=O)CSc2nc3nccnc3c(=O)n2CCCOC(C)C)cc1 20486916 WNYSLBSWFOFNRU-UHFFFAOYSA-N 441.557 2.719 0 1 IFAF COc1cc2nc(N3CCN(C(=O)[C@@H]4C[C@@H]4c4ccccc4)CC3)nc(N)c2cc1OC 25963166 QSRCXSDOJVDQBI-IAGOWNOFSA-N 433.512 2.682 0 1 IFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@@H](OC)CN(C)C2=O 95794072 FGFJNWQPGUBCRY-QYWGDWMGSA-N 448.564 2.571 0 1 IFAF O=C(Nc1ccc(F)cc1)N[C@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@H]1CO 95797139 OOVSSMIUCYUNIE-VDGAXYAQSA-N 433.455 2.815 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)CC1CC1 95818967 WMFVMPIFUGJWHY-QQMNAOGKSA-N 443.588 2.526 0 1 IFAF O=S1(=O)N=C(Nc2cccc(NC3=NS(=O)(=O)c4ccccc43)c2)c2ccccc21 103284173 HUQIMGCIVIJFPG-UHFFFAOYSA-N 438.490 2.809 0 1 IFAF CC1(C)c2[nH]nc(NC(=O)c3ccccn3)c2CN1C(=O)C1(F)CCN(C2CCC2)CC1 114181214 CYPWXDWMPJMZLB-UHFFFAOYSA-N 440.523 2.991 0 1 IFAF COC(=O)c1sc2ncnc(Nc3ccc(F)cc3O[C@@H](C)C(=O)NCCN)c2c1C 118821223 ZLPINSTYRVCBQD-NSHDSACASA-N 447.492 2.511 0 1 IFAF CCNC(=O)CCc1nc2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cc3)cc2[nH]1 587231173 UDPBRRWEXLYPLP-UHFFFAOYSA-N 448.571 2.631 0 1 IFAF Cc1[nH]c2ccccc2c1[C@]1(C(=O)N2CCOCC2)NC[C@@H]2CC(=O)N(C)c3cccc1c32 963017411 CNFPIBXFCQYBPK-MRDQGFSESA-N 444.535 2.632 0 1 IFAF Cc1cc(C(=O)N[C@@H]2CCC[C@H](C(=O)N(C)Cc3cccnc3)CC(=O)N(C)C2)c(C)o1 2356439123 FOZJEBIRJDZHRP-VQTJNVASSA-N 440.544 2.697 0 1 IFAF CN(C)CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2c(-c2ccc(OC(F)(F)F)cc2)ccc1=O 25410783 KZVIICDZIITXLV-ZBFHGGJFSA-N 435.446 2.921 0 1 IFAF biogenic CCO[C@@H]1c2c(nc3cccc(O)c3c2CC)-c2cc3c(c(=O)n21)COC(=O)[C@]3(O)CC 27192880 DORNTYJGROZVFR-VWNXMTODSA-N 436.464 2.883 0 1 IFAF COc1ccc(CNC(=O)c2cc(C[C@H]3SC(=O)NC3=O)ccc2OC)cc1OC 27619931 DVHTWAHBWMWSBT-GOSISDBHSA-N 430.482 2.537 0 1 IFAF CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)cc2Cl)cc1 38399105 VKPDHQFZPQOSNF-INIZCTEOSA-N 433.357 2.937 0 1 IFAF N[C@H](Cc1ccc(Br)cc1)C(=O)N1CCN(c2ncnc3ccccc23)CC1 64540049 RKNMHEJTFILSBR-GOSISDBHSA-N 440.345 2.611 0 1 IFAF CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3ccc(N)c(F)c3)[C@@H]2O)c1 84739728 MBOBLSSYUAFPMA-WTNAPCKOSA-N 434.577 2.812 0 1 IFAF O=C(NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCCC1 95575627 NIUKPMFNVBYRMB-DVPVWUSWSA-N 426.561 2.640 0 1 IFAF O=C(c1ccccc1F)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95871592 WHMFVSQRSYIDSS-CQOQZXRMSA-N 431.467 2.699 0 1 IFAF O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC1CCCC1)N1CCc2ccccc2C1 95881214 KFFWNDNJKDNYAR-RLBRRGQKSA-N 447.579 2.587 0 1 IFAF CO[C@H](C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101034849 VVFSHDKBZHJPNS-CYBMUJFWSA-N 427.482 2.693 0 1 IFAF O=C(Nc1ccc(C(=O)N2CCN(c3cccnn3)CC2)cc1)N1Cc2ccccc2C1 166713913 HUMHIGARYZRRHW-UHFFFAOYSA-N 428.496 2.987 0 1 IFAF C[C@]12C(=O)N(CCN[C@H](c3ccccc3)[C@@H](O)c3ccccc3)C(=O)[C@@]1(C)[C@H]1CC[C@H]2O1 299849250 BHFYNWQNOJOWCD-CKZJTTPHSA-N 434.536 2.994 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2cc(C)on2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587789851 ATJONZWSGNJMFN-NIVTXAMTSA-N 425.254 2.795 0 1 IFAF Cn1c(O)ncc([C@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c1=O 961744934 BDKKLWUYYDRWMK-QHCPKHFHSA-N 426.517 2.901 0 1 IFAF COc1cccc2c3c(cnc12)CCN[C@@]3(C)c1cnc2sc(SC)nn2c1=O 963032147 HIHORURILBGZPM-FQEVSTJZSA-N 425.539 2.839 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@@]2(C)Cc2cccc(-n3nccn3)c2)c1 1772585133 AOBDPAOQKBBOMZ-XMMPIXPASA-N 443.511 2.630 0 1 IFAF Cn1c(C(N)=O)ccc1-c1cccc(OC(=O)NCCN2CCN(c3ccccc3)CC2)c1 1857578581 JRYNLQPPXGHRTN-UHFFFAOYSA-N 447.539 2.702 0 1 IFAF CCOCc1cn(-c2cccc(S(=O)(=O)Nc3cccc(C(=O)OCC)c3)c2)nn1 1911571443 ASPORSPXACJLRU-UHFFFAOYSA-N 430.486 2.781 0 1 IFAF O=C(O)C1=C[C@H](O)[C@@H](O)[C@H](Oc2c(-c3ccccc3)cc(O)c(-c3ccccc3)c2O)O1 2356438857 VRZBVQFMJSCRPH-IQOKHDRSSA-N 436.416 2.857 0 1 IFAF COc1ccccc1CCN1C[C@H](C(=O)N(C)C[C@@H]2CCCN3CCCC[C@@H]23)CC1=O 2356707389 VNFOMMRINDCVPS-BDTNDASRSA-N 427.589 2.809 0 1 IFAF COc1cc([C@@H]2c3[nH]c4ccccc4c3[C@@H](OCCO)[C@H]3COC(=O)N23)cc(OC)c1O 13652052 KZCZUWMFDUSQSG-QPJICYPMSA-N 440.452 2.865 0 1 IFAF O=C(C[C@@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CCSCC1 14989164 IGDWZOLCPXWCHR-IBGZPJMESA-N 426.460 2.830 0 1 IFAF CC(=O)O[C@@H]1CC2=C(C(=O)C(O)=C3C(=O)[C@]4(C[C@@H]4C)[C@H](OC(C)=O)C(=O)[C@]23C)C(C)(C)C1 86004141 XVQBITVGCMDUAS-RAZYEZEVSA-N 444.480 2.546 0 1 IFAF biogenic O=C(N[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@@H]1O5)c1ccccc1 87723634 JTROBHIBXSVMKT-QLAQRWPWSA-N 446.547 2.755 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C 95709610 LXGUOIMVZHDGFR-YVHKJVDXSA-N 446.569 2.601 0 1 IFAF O=C(c1cccc(F)c1-n1nccn1)N1C[C@@H]2CN(c3ncc4cc(F)ccc4n3)C[C@H]2C1 116825815 IOLLINYUMIXWKA-HZPDHXFCSA-N 447.449 2.697 0 1 IFAF CC(C)(C)c1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12 473105952 UXUBZHCLIWMLLZ-FQEVSTJZSA-N 446.573 2.934 0 1 IFAF O=C1c2cc(-c3ccnc(N[C@H]4CC[C@@H](O)C4)n3)cn2CCCN1[C@H](CO)c1ccccc1 473133699 BJEBSDJGFJFHTM-MIZPHKNDSA-N 447.539 2.850 0 1 IFAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(I)cccc3[nH]2)c1 586934999 CJYIXWVWDKIKAZ-UHFFFAOYSA-N 430.271 2.849 0 1 IFAF CNS(=O)(=O)N1CCC(c2nc3cc(OC(C)C)c(Br)cc3[nH]2)CC1 586954839 PUOUPFZHKLUFJA-UHFFFAOYSA-N 431.356 2.756 0 1 IFAF COc1cc2c3c(c1)O[C@](CS(C)(=O)=O)(c1ccc(C(F)(F)F)nc1)[C@@H](C2)C3=O 587419502 CNTKKKMSSNUUIA-SCLBCKFNSA-N 427.400 2.797 0 1 IFAF O=C(O)[C@H]1C(c2nc3ccc(S(=O)(=O)Nc4ccc(Cl)cc4)cc3[nH]2)[C@@H]1C(=O)O 587971017 QOLNSZJLAKUSIK-GJZGRUSLSA-N 435.845 2.516 0 1 IFAF COC(=O)c1c(CC(=O)O)[nH]c([C@]2(C)c3c(ccc(OC)c3OC)C[C@@H](C)N2C)c1C 962617292 CBFMOFCTQFOEDA-SPSFWMDKSA-N 430.501 2.894 0 1 IFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3c(C)nn(C)c3Cl)c(=O)n(C)n2)nc1 1772584860 WUJLHEDIBMFKHG-HIFRSBDPSA-N 444.923 2.674 0 1 IFAF CCOC(=O)[C@]12CCC=C1N(Cc1ccco1)C(=O)[C@H](CC(=O)N1CCSCC1)C2 199218028 KMHYPTRVCUJSRR-ZHRRBRCNSA-N 432.542 2.821 0 3 IFAF O=C(c1nc(-c2nnc(Cc3ccc(F)cc3)o2)c(O)c2ncccc12)N1CCC(O)CC1 40379594 PZGRCTPPFRAWNF-UHFFFAOYSA-N 449.442 2.712 0 1 IFAF O=C(Cc1ccccn1)NCC[C@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1 95677999 JTIOTWTUDVMQPE-HSALFYBXSA-N 446.935 2.514 0 1 IFAF CC1=C(C(=O)NC2CC2)[C@H](c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1 139372651 RBIBCAIEECKOAE-QGZVFWFLSA-N 425.880 2.880 0 1 IFAF CC(C)(C)OC(=O)NCCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 145504617 QKFLRHKHYLQHHC-ZOBUZTSGSA-N 428.599 2.523 0 1 IFAF COC(=O)c1cccc(NC(=O)[C@@H]2CCCN2C(=O)Nc2cn(C(N)=O)c3ccccc23)c1 148212083 KWMQSAXQIYWJJW-IBGZPJMESA-N 449.467 2.990 0 1 IFAF COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccc(F)s3)c3ncccc23)nc1N 167949451 WAVYJBGVUPPWDO-UHFFFAOYSA-N 428.453 2.504 0 1 IFAF CC[C@@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(N)cc1c2[Si](C)(C)C 195250471 IKYNHXULLZTJJN-XMMPIXPASA-N 449.583 2.597 0 1 IFAF COc1cnc(C(=O)Nc2ccc(F)c([C@]3(CF)C[C@H](C(F)(F)F)OC(N)=N3)c2)cn1 211960149 BLNHQDSKCVQIOQ-CXAGYDPISA-N 445.348 2.707 0 1 IFAF C[C@H](O)CS(=O)(=O)NC(=O)c1ccc(OCC23CC4CC(CC(C4)C2)C3)cc1F 216252992 JIJDFMIKCBEPPA-JHMRYYBSSA-N 425.522 2.861 0 1 IFAF O=C(c1csc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCN(C(=O)c2ccco2)CC1 299826283 GLKSLGOEYZWUKJ-UHFFFAOYSA-N 448.504 2.767 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cccc(OC(F)(F)F)c3[nH]2)[C@H](C)O)cc1 586936150 HMXFOTBLSGTDAD-BONVTDFDSA-N 445.419 2.871 0 1 IFAF COc1ccc(/C=C/Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c(OC)c1 587929047 KZFXYYPJRVARSK-ONEGZZNKSA-N 443.525 2.857 0 1 IFAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@@]3(CCS(=O)(=O)c4ccc(F)cc43)N12 962626558 BUTHEICFGOLKSN-DHIUTWEWSA-N 440.496 2.894 0 1 IFAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNC[C@H](O)C1 1772633506 ONUFZWLUZQKUOB-HNNXBMFYSA-N 432.402 2.847 0 1 IFAF COc1cc(C[C@@H]2O[C@@H](CC(=O)c3ccc(OC(C)=O)c(OC)c3)C[C@H]2O)ccc1O 2356384161 CDAYVZMQSSXTQP-NBCNXNJRSA-N 430.453 2.669 0 1 IFAF COc1ccc(CN2C(=O)CSC[C@@]2(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1 95600795 QBXXXPHYWXXHFV-QFIPXVFZSA-N 428.510 2.939 0 3 IFAF O=C1[C@H]2[C@@H]3C=C[C@@H](CCC3)[C@@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 28771637 JWYMJWDIWFHMKV-JWWGGVBKSA-N 443.979 2.620 0 1 IFAF O=C(N[C@H](CCC(=O)N1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)O)C(=O)O)OCc1ccccc1 29343277 FAJPGIYJYYSVMU-MANSERQUSA-N 446.500 2.638 0 1 IFAF CCN(CC)c1nc(NC[C@H](O)c2ccc(O)c(CO)c2)c2cc(OC)c(OC)cc2n1 29417219 JQUUVYXJKJUASD-IBGZPJMESA-N 442.516 2.837 0 1 IFAF CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 34800941 XEMCUJCVRDSIHH-YFVAEKQCSA-N 425.577 2.638 0 1 IFAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3cccc(Cl)c3)CN21)NCc1cccs1 35442286 ILHQKJUFASCKMA-NSHGMRRFSA-N 447.004 2.529 0 1 IFAF biogenic COc1cc(-c2nc(NC3CCCC3)ncc2C(=O)N2CCOCC2)cc(OC)c1OC 82143304 ICOYMHDLHOFIFN-UHFFFAOYSA-N 442.516 2.996 0 1 IFAF Cc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCc3nccs3)ncnc12 84587068 KJKSIVYBHVCDPW-UHFFFAOYSA-N 433.545 2.950 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)NC3CCCCC3)c2O[C@H]1CN(C)C 95861424 NSTVOUOUGMNVOB-FVJLSDCUSA-N 446.592 2.923 0 1 IFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2CCc2ccccc2)O1)NCc1ccccc1 95886895 BRRLXTVYUKBKIA-OJJQZRKESA-N 438.568 2.545 0 1 IFAF CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95891950 BPZMSPNAHXLDCN-LMNJBCLMSA-N 438.480 2.723 0 1 IFAF CCN(CC)S(=O)(=O)c1ccc(NS(=O)(=O)C[C@@]23CC[C@H](CC2=O)C3(C)C)cc1 101138880 IYAZMFOEKBYHFM-QRWLVFNGSA-N 442.603 2.854 0 1 IFAF CN1CCN(c2cc(-c3cc4c(cn3)c3[nH]ncc3c(=O)n4CC(F)(F)F)ccn2)CC1 220885728 JPNWAWNQSJRXQR-UHFFFAOYSA-N 443.433 2.649 0 1 IFAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)cc1OC 299884891 UQEQQXYUZUCICM-JWNTYJGQSA-N 441.528 2.749 0 1 IFAF CS(=O)(=O)N1CCc2c(ccc(-c3nc4ccc(-c5ccc(N)c(N)c5)cc4[nH]3)c2N)C1 586954745 GJUMOGYARNPSEH-UHFFFAOYSA-N 448.552 2.961 0 1 IFAF NCCOCCOCCc1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587246659 UELJZEFOCSIBLV-UHFFFAOYSA-N 438.937 2.552 0 1 IFAF CCOC(=O)[C@@H]1CS(=O)(=O)CC[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587374628 KYYNUTUMHWTLGN-JLMWRMLUSA-N 448.468 2.627 0 1 IFAF CCn1cc([C@@]2(CC(=O)C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587766372 VSTNLOJPVMHZEI-JEOXALJRSA-N 438.297 2.715 0 1 IFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOc3ccc(S(N)(=O)=O)cc32)N1 587842938 WYCQIGBWCZUCHR-XTZNXHDOSA-N 441.322 2.796 0 1 IFAF CN(CCO)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)cn1 963176236 HQNYJMDGRNZOFV-CXAGYDPISA-N 429.826 2.871 0 1 IFAF CCOC(=O)CCC[C@]1(C2CCCCC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963226093 XLZOZCJLYDFDGO-JXQFQVJHSA-N 442.560 2.677 0 1 IFAF CC(C)(O)[C@H](NC(=O)Nc1cc2[nH]nc(O[C@@H]3CCOC3)c2cn1)c1ccc(F)cc1 1772619921 OQOYYWAUCYQTOB-RDTXWAMCSA-N 429.452 2.898 0 1 IFAF C[S@](=O)c1ccc(-c2cnc3ccc(=Nc4cccc(S(C)(=O)=O)c4)[nH]n23)cc1 1857564692 IHRSQJRNOSBSMC-NDEPHWFRSA-N 426.523 2.703 0 1 IFAF CC(=O)O[C@H]1CC[C@@]23C(=O)O[C@]45CC[C@@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@H]2[C@H]5CC[C@@]3(O)C1 2356765123 RPIVIODUUUOQDD-YILPUFAWSA-N 444.524 2.835 0 1 IFAF CC[C@H](C(=O)NCCCN1CCN(C)CC1)n1nc(C)c2sc3ccccc3c2c1=O 22938963 ASVLUQXSPOMHBT-GOSISDBHSA-N 441.601 2.624 0 3 IFAF CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)c2cccnc2Oc2ccccc2)C1 61926620 ZCFJFXFTXSMBHU-OAQYLSRUSA-N 431.514 2.582 0 3 IFAF O=C(c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@H]3C2=O)c1)N1CCN(c2ccccc2)CC1 3014838 JDCBJHNAWMIKLP-BRNYJPRKSA-N 427.504 2.961 0 1 IFAF NCCCCCCOc1ccc(C[C@H](NS(=O)(=O)Cc2ccccc2)C(=O)O)cc1 3806116 SETDXHJOPLYSCH-NRFANRHFSA-N 434.558 2.700 0 1 IFAF CN(C)c1ccc(C2=NO[C@H](c3c(F)cccc3Cl)[C@H]2C(=O)NCCOCCO)cc1 4081020 PPRKQIPOQAWRQK-PZJWPPBQSA-N 449.910 2.762 0 1 IFAF COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)Cn2c3c(NC(=O)c3ccco3)ccc2=O)cc1 25435836 BTFUZUCRPLCQNO-WBVHZDCISA-N 433.464 2.962 0 1 IFAF biogenic COC(=O)[C@H](Cc1ccc(O)cc1)N1C(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1(C)C 40916069 OGNSDMZOBJRGRC-VXKWHMMOSA-N 433.508 2.963 0 1 IFAF CC(C)Oc1ccc(NC(=O)[C@H]2C[C@H]3CC[C@@H]2N(S(=O)(=O)c2cn(C)cn2)C3)cc1 45286183 QSCFUZBKDKOVCC-MNEFBYGVSA-N 432.546 2.635 0 1 IFAF C[C@@H](CCO)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1 71329127 IWDMLSJSCLVQLN-AWEZNQCLSA-N 426.498 2.523 0 1 IFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cccnc2SC)C1 82200615 PLOPBYHIYXNVQI-NQYYFHDYSA-N 435.590 2.623 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C(=O)NC1CCCCC1)CC31CN(C)C1 95662041 PJLBEJHIMSFBIF-FQEVSTJZSA-N 426.561 2.761 0 1 IFAF O=C(Cc1ccccc1)N1CC2(C1)[C@@H](c1ccccc1)[C@@H](CO)N2C(=O)c1cccnc1 95871901 AFJPCESEAJIJPC-VWNXMTODSA-N 427.504 2.506 0 1 IFAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NS(N)(=O)=O)no2)cc1C#N 117399994 OFKALJLHPWKVJZ-GOSISDBHSA-N 439.497 2.843 0 1 IFAF CC(C)(C)[C@@H](O)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142893049 LACCZGDYHGONEM-RXVVDRJESA-N 428.529 2.600 0 1 IFAF C#CCOc1cnc(C(=O)Nc2cccc([C@@]3(C(F)(F)F)CCSC(N)=N3)c2)cn1 147106972 KBMYLPCBXGFVLB-GOSISDBHSA-N 435.431 2.950 0 1 IFAF CS(=O)(=O)c1ccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)cc1 169306683 XHLXSVKEOOLBHF-UHFFFAOYSA-N 427.507 2.870 0 1 IFAF O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCO[C@@H]1C[C@@H](NC1CCOCC1)C2 169334905 CAGPJJHQNXWRMO-YFVAEKQCSA-N 439.478 2.691 0 1 IFAF COC(=O)NCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc2ccccc12 204310983 OKTPSDXCMPFVAZ-OPAMFIHVSA-N 441.528 2.615 0 1 IFAF NC(=O)c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)nc(N2CCOCC2)n1 221211619 POQCHELXDCZAJO-UHFFFAOYSA-N 446.389 2.680 0 1 IFAF Cn1ccc(C(=O)C[C@@]2(C(F)F)N[C@@H](C(=O)O)Cc3c(C(F)(F)F)cc(F)cc32)n1 962719112 RYKUSOAOXNDZDH-CXAGYDPISA-N 435.324 2.910 0 1 IFAF COC(=O)[C@]1(CC(=O)c2cnn(C)c2C)c2cccc(F)c2CCN1[C@@H]1CCSC1 962720066 ZPSJANUXTPGHQE-QRQCRPRQSA-N 431.533 2.873 0 1 IFAF Cc1ccc([C@@]2(C)CN(C(=O)c3cnn(-c4nc(O)c5c(n4)CCC5)c3C)CCO2)cc1 1857584724 QJGUDNQDGPRTRJ-XMMPIXPASA-N 433.512 2.861 0 1 IFAF CCOc1ccccc1[C@H]1ON=C(c2ccc(Cl)cc2)[C@H]1C(=O)NCCOCCO 4054861 XCQOEBFWEWCFMJ-TZIWHRDSSA-N 432.904 2.956 0 1 IFAF CC[C@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 13807018 LFNLOFAQFPNEEA-HSALFYBXSA-N 432.457 2.623 0 1 IFAF COc1cc([C@@H]2c3cc4c(cc3C[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC(C)=O 26722019 AKGBMFQXMWKUPB-XMDBHEJHSA-N 426.421 2.835 0 1 IFAF C[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1Cc1cc(Cl)ccc1OCC(=O)O 38226197 KQVTZYFUHDWJOQ-HNNXBMFYSA-N 438.933 2.698 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)NCc3ccc(C(=O)OCCN)cc3)cs2)c1 82081820 KVSDQJNSPPWRJJ-UHFFFAOYSA-N 441.509 2.873 0 1 IFAF CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3C)c2)cnc1N 95574802 LFOKRWIYRIYGNF-UHFFFAOYSA-N 449.895 2.987 0 1 IFAF C/C=C/c1ccc([C@H]2[C@@H](CO)N(C(=O)CN(C)C)C23CN(C(=O)C2CCCCC2)C3)cc1 95869197 YUXCXLKUTUCTBW-QMDOBWEZSA-N 439.600 2.729 0 1 IFAF CCN1[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NCc1ccccn1 95880750 BTVVWUATGSEELC-IQFVJIFQSA-N 448.567 2.501 0 1 IFAF CC1(C)C[C@H](O)C[C@@]2(C)[C@H]1CC[C@H]1C[C@H]3C[C@]12CC[C@]3(C)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O 95918752 HECZBOLMTSIADD-BBPKOXBDSA-N 438.605 2.604 0 1 IFAF biogenic,in-vitro Cc1ccc(-n2nc(-c3ccc(=O)n(C)c3)cc2NC(=O)c2cnn3cccnc23)cc1 204775772 LKCUOKUFYVEOTC-UHFFFAOYSA-N 425.452 2.841 0 1 IFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Oc4cccc(Cl)c4Cl)nc23)N1 205034708 CNCMUUUITFRANP-WDZFZDKYSA-N 446.254 2.978 0 1 IFAF Cc1ccc(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cccc(-n3nccn3)c2)c(-n2nccn2)c1 205628799 XDAZJJGYLDZHNW-WIYYLYMNSA-N 443.511 2.629 0 1 IFAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3c(Br)nccc3[nH]2)cc1 586946152 HOIVYPHDHKALQW-GFCCVEGCSA-N 437.319 2.845 0 1 IFAF CCOC(=O)[C@H]1C(=O)N(Cc2ccccc2)CC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587435303 FGLSHJSNNPIIML-JYMRHQFYSA-N 435.476 2.793 0 1 IFAF CC[C@@]1(c2c[nH]c(C(=O)NCCc3ccccn3)c2)NCCc2ccc(C(=O)N(C)C)cc21 962921827 DZPWFEZPRZVUAB-SANMLTNESA-N 445.567 2.883 0 1 IFAF COC1CCC2(CC1)Cc1ccc(OCC3CC3)cc1[C@]21N[C@@H](N)N(CC(F)F)C1=O 1772640351 QSFIZNNJBHAJRU-ZDKSSQSTSA-N 435.515 2.741 0 1 IFAF O=C(NCCN1CCNCC1)c1cccc(-c2cnc3ccc(-c4cccs4)nn23)c1 1857646210 MZPQEPLGTTYNNI-UHFFFAOYSA-N 432.553 2.760 0 1 IFAF CC1(C)C[C@@H](NCCCN2CCCC2=O)c2cc(C(=O)NC[C@@H]3CCCO3)ccc2O1 2488168 ILNNKFUXRACVTL-AZUAARDMSA-N 429.561 2.800 0 1 IFAF O=C(O)c1ccc(Cn2cnc3cnc(C(=O)NCc4ccc(F)cc4)cc3c2=O)cc1 29132867 ZGZIVDBMQNROFU-UHFFFAOYSA-N 432.411 2.607 0 1 IFAF COC(=O)[C@@H](Cc1cn(SC(C)(C)C)c2ccccc12)NC(=O)[C@@H](N)CCCCN 29401276 AGEVNELQBRAQOC-ZWKOTPCHSA-N 434.606 2.593 0 1 IFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4ccc(F)cc4F)c3)nc2n(CCC)c1=O 36190428 QWPYZQMUUROYGA-UHFFFAOYSA-N 428.443 2.896 0 1 IFAF COc1ccc(Cn2cc(C(=O)O)c(=O)c3cc4c(nc32)N2CCC[C@@H]2CO4)c(OC)c1 36472187 IVEYMCSFVQZFER-CQSZACIVSA-N 437.452 2.521 0 1 IFAF CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)C(C)(C)OC3=O)cc1 71317559 YGABZLHQYXEOHY-ZDUSSCGKSA-N 425.489 2.916 0 1 IFAF CCC1(CC)CC(=O)N(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1=O 72122974 VZHMXRONYFXVMR-UHFFFAOYSA-N 425.451 2.919 0 1 IFAF O=C1NCc2cc(-c3cnc(Nc4ccc(N5CCOCC5)cc4)c4ncnn34)ccc21 73294157 ZDLDULHTZCUMMG-UHFFFAOYSA-N 427.468 2.615 0 1 IFAF COc1cc(O)c([C@H](CC(=O)N2CCC(CO)CC2)c2ccc3c(c2)OCO3)c(OC)c1 95598110 ZDZFHCHPTBAVBV-GOSISDBHSA-N 443.496 2.891 0 1 IFAF CC[C@@]1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(OC)c2NC1=O 103298253 IEFZPHRDOBHANI-LJQANCHMSA-N 439.440 2.625 0 1 IFAF Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nn5)cc4=O)nc31)CCNCC2 115011042 PXDRJOBRHVBSQV-UHFFFAOYSA-N 440.429 2.888 0 1 IFAF NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1C[C@H]2CC[C@@H]1C2)C(=O)O 146616095 HKPGTWCJLYFZSN-LJDSDSDDSA-N 436.597 2.512 0 1 IFAF in-vitro C[C@H]1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCS1(=O)=O 201832056 SNXSDKSDGLAPCM-WLRWDXFRSA-N 438.912 2.906 0 1 IFAF C[C@H]1CN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CCN1 221337117 UZGLLJQDQDOFFE-INIZCTEOSA-N 446.559 2.771 0 1 IFAF N[C@H]1CCC[C@H](Nc2nc(N3CCOCC3)nc(O)c2-c2nc3ccccc3s2)C1 473114948 PNTJNHKYXLEONA-KBPBESRZSA-N 426.546 2.977 0 1 IFAF COC(=O)CCC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2 474604810 FATBXHJRJDCSPV-ZDUSSCGKSA-N 426.498 2.803 0 1 IFAF CCOC(=O)c1nn(C)c2c1CCC[C@@]21c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962663897 JWUBZCWIWXEUMB-RPBOFIJWSA-N 448.523 2.824 0 1 IFAF COc1cc(C(=O)NCc2cccc(C(=O)NC3CCN(C)CC3)c2)ccc1-c1cn[nH]c1 1772619617 WPOIOKJTVWXYEA-UHFFFAOYSA-N 447.539 2.839 0 1 IFAF OC[C@@H]1CN(Cc2ccccc2)C[C@H](n2cnc3c(NCc4ccc(F)cc4)ncnc32)O1 61896615 PASSMLJOOKHDOR-LEWJYISDSA-N 448.502 2.969 0 3 IFAF Cc1cc(C)cc(CC(=O)N2CC[C@@]2(C)C(=O)NS(=O)(=O)c2ccccc2Cl)c1 61906988 PJLRZUCKDKXLBN-NRFANRHFSA-N 434.945 2.995 0 3 IFAF COc1cc2c(c(OC)c1OC)-c1ccc(N)c(=O)cc1[C@@H](NC(=O)C(F)(F)F)CC2 13650181 KPUQFELWTOHGSX-AWEZNQCLSA-N 438.402 2.988 0 1 IFAF CC(=O)N1CCN(Cc2ccc3[nH]c(-c4n[nH]c5cc(-c6nnn[nH]6)ccc45)cc3c2)CC1 14949217 CRORYKZRUAIGSN-UHFFFAOYSA-N 441.499 2.555 0 1 IFAF O=C(Cc1cccs1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC3=CCC=CC3)CS[C@@H]12 27759256 YXFGFDLYFPMKKC-APWZRJJASA-N 448.591 2.996 0 1 IFAF CCOC(=O)[C@@H](CCc1ccccc1)N[C@H]1CSc2ccccc2N(CC(=O)O)C1=O 29320524 JHCMSDHPXGWVKN-MSOLQXFVSA-N 442.537 2.733 0 1 IFAF O=C1NCCCC[C@H]1NC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085140 ZLLQJFUJSVUQSJ-NVXWUHKLSA-N 446.960 2.853 0 1 IFAF Cc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccn5)C[C@@H]34)cc2)cc1 95865999 XKMPTVKEVIBDKA-CLCZQPDDSA-N 441.531 2.797 0 1 IFAF O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO 95904198 XNKHEMRHYIMIKZ-WFXMLNOXSA-N 447.532 2.532 0 1 IFAF COC(=O)c1cc(NC(=O)CCCC(=O)NC2CC(C)(C)N([O])C(C)(C)C2)ccc1O 101268957 MDORRZMQSBMXRE-UHFFFAOYSA-N 434.513 2.771 0 1 IFAF O=c1[nH]ccc2c3cnc(Nc4ccc(N5CCNCC5)cn4)nc3n(C3CCCC3)c12 117681835 CYWGQHJAUWDZKC-UHFFFAOYSA-N 430.516 2.936 0 1 IFAF CC[C@H]1CN2CCC[C@@H]2CN1C(=O)N1Cc2c(CC(=O)c3ccccn3)n[nH]c2C1(C)C 149390796 OZMFOOPBHIZLID-DLBZAZTESA-N 436.560 2.959 0 1 IFAF CO[C@H]1CN(c2nc(C(=O)O)cs2)CC[C@H]1NC(=O)c1[nH]c(C)c(Cl)c1Cl 224127175 LGSIJVVOEOQTJZ-SCZZXKLOSA-N 433.317 2.808 0 1 IFAF N[C@@]1(c2nc3ccc(S(=O)(=O)Nc4cccc(C(F)(F)F)c4)cc3[nH]2)CCOC1 587248362 OESALOXRHKBUTF-KRWDZBQOSA-N 426.420 2.957 0 1 IFAF CCn1cc([C@@]2(CC(=O)C(=O)OC)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587582052 NLKSMXUCDDRNRH-WMZHIEFXSA-N 436.420 2.598 0 1 IFAF COCCN1CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)C[C@H]1C 653684995 DTEGZFXHGOLDKD-CYBMUJFWSA-N 434.491 2.757 0 1 IFAF COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CC[C@@H](O)CC4)n3)cc(C)n2)c1 653708704 WTNFSZPAKFOHKS-UWUNEBHHSA-N 436.516 2.533 0 1 IFAF Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COCc2cccc(Cl)c2)[C@@H](O)[C@@H]1F 1857644657 VURDCARHHXHOJO-DDFXLWFNSA-N 428.251 2.529 0 1 IFAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)OCCN(C)C)[C@H](C)[C@@H]3C(=O)[C@H](O)[C@@H]12 2356539125 DFDLSTQZQLKKOB-RDTTUHIVSA-N 449.588 2.609 0 1 IFAF CCOC(=O)C[C@H]1COCCN1C(=O)c1cc(COc2ccc(F)cc2Cl)on1 12716947 LEICMLIJNVZFNN-ZDUSSCGKSA-N 426.828 2.840 0 3 IFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)c2cccnc2Oc2ccccc2)C1 61926621 ZCFJFXFTXSMBHU-NRFANRHFSA-N 431.514 2.582 0 3 IFAF O=C(NCc1ccccc1)[C@H](c1ccc(F)cc1)N1CCN(C(=O)[C@H]2CCCO2)CC1 95600168 AFRJYKCOPXXLJI-YADHBBJMSA-N 425.504 2.506 0 3 IFAF COc1cc([C@@H]2c3cc(OC)c(OC)c(O)c3C(=O)[C@H]3CCC(=O)N32)cc(OC)c1OC 1654656 RLOKLHMSZGDOPT-BFUOFWGJSA-N 443.452 2.712 0 1 IFAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1 4295743 CLARNBVWUVUPSR-KAGYGMCKSA-N 437.496 2.581 0 1 IFAF C[C@H](Oc1ccc(-c2cc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1)C(=O)Nc1ccc(F)cc1 13678780 MIUFQVYUQXLGKH-ZDUSSCGKSA-N 436.443 2.777 0 1 IFAF CCOc1ccccc1[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCOC)CC(=O)N21 15955129 WIVWELDCWZJQFR-HYBUGGRVSA-N 433.508 2.898 0 1 IFAF biogenic COc1cccc2c1[C@H]1CCN(CCCN3C(=O)c4ccccc4S3(=O)=O)C[C@@H]1C2 36187738 KAOMAOPHBDZGKV-ROUUACIJSA-N 426.538 2.892 0 1 IFAF COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)C1CCC1)C3 82196254 RPQPVBHOQZBSMV-UHFFFAOYSA-N 426.439 2.551 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)C2CCC2)C[C@H]1C 95679373 LYPJZJXVBHEUKS-VVBPWWLESA-N 445.560 2.778 0 1 IFAF O=S(=O)(c1ccccc1)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2CCC(F)(F)F 95794231 TWVXVSBBSHKQQY-RBUKOAKNSA-N 440.487 2.842 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95855559 XZCLZSCKQUIJEK-MRUHUIDDSA-N 426.517 2.770 0 1 IFAF CCN1CCN(CCc2ccc(-c3cc4ncn(C)c(=O)c4c(NC4CC4)n3)cc2)CC1 115622069 ASVJHXFRPYKKPV-UHFFFAOYSA-N 432.572 2.750 0 1 IFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)NC3CCNCC3)cc2F)cn1 212150748 NZDCZMGYNDHYQU-UHFFFAOYSA-N 427.505 2.562 0 1 IFAF COc1nc(-c2cnn(C)n2)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1 224157403 IBAASUCTOIZUSV-UHFFFAOYSA-N 435.492 2.804 0 1 IFAF CO[C@@H]1C(=O)c2ccc(OC(C)=O)cc2O[C@@H]1c1ccc(OC(C)=O)c(OC(C)=O)c1 238749596 SKUCLRCRLULCMK-FGZHOGPDSA-N 428.393 2.794 0 1 IFAF O=C(N[C@H](Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)O)OCc1ccccc1 587204403 XTQMTRHIDQUTLY-SECBINFHSA-N 443.769 2.899 0 1 IFAF COc1cc([C@H]2CC(=O)c3cc(C)cc(N)c3O2)cc(Br)c1OCC(N)=O 587377197 LNTIAWVEOUFGGH-OAHLLOKOSA-N 435.274 2.919 0 1 IFAF COC(=O)[C@]1(CC(=O)c2cn(C)nc2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587757573 OTRGLAUFIZLSIB-GIGQVBGESA-N 438.297 2.806 0 1 IFAF O=C(O)[C@@H]1Cc2c(Cl)cc(F)c(F)c2[C@](C(=O)O)(c2cnn(-c3ccccc3)c2)N1 962968728 DOAPTXOJGMZVOU-YWZLYKJASA-N 433.798 2.731 0 1 IFAF Cc1ccncc1[C@]1(C)N[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)Cc2ccccc21 963729617 JKYZWUDOVYHCEK-JCYRPKCISA-N 445.519 2.686 0 1 IFAF CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(S(=O)(=O)NC)cc3)nc2N1C1CCCC1 1857632356 PRMNYSLMFFRETJ-QGZVFWFLSA-N 444.561 2.632 0 1 IFAF CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1 1857642366 CRZWLTAFOHSGHA-CYBMUJFWSA-N 425.436 2.876 0 1 IFAF CC(C)=CC(=O)O[C@H]1[C@@H](O)[C@]2(C)[C@H]([C@H](C)O)CC[C@@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 2356530680 PVDJUIWLHWTBRV-DUCMRFRJSA-N 448.600 2.881 0 1 IFAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2)CCN1C(=O)C1(c2ccccc2)CCCC1 61930426 QMBHZTJLQDBTOW-JOCHJYFZSA-N 426.538 2.995 0 3 IFAF COC(=O)[C@@](Cc1ccc2c(c1)OCO2)(NC(=O)c1ccccc1)P(=O)(OC)OC 1626664 SKONUVMCTZPLQM-FQEVSTJZSA-N 435.369 2.743 0 1 IFAF COc1ccccc1N1CCN([C@@H](C)CCN2C(=O)N[C@@H]3c4ccccc4N[C@H]3C2=O)CC1 40979156 VQVKAYGUPIBMRC-JJEOQYAHSA-N 449.555 2.683 0 1 IFAF O=C(O)[C@@H]1O[C@H]1C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 84632764 GXPRYGQEWWODAV-HUUCEWRRSA-N 429.230 2.926 0 1 IFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(C)=O)CC31CN(C(=O)c2cccc(F)c2)C1 95793718 CXTRXLSTQCFPLU-FQEVSTJZSA-N 437.471 2.605 0 1 IFAF O=C(NC1CCCCC1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4ccncc4)cc3)[C@@H]2C1 95797234 UNAUWIBTTZCXBK-WPFOTENUSA-N 434.540 2.762 0 1 IFAF COc1cccc(CN2C(=O)c3ccccc3[C@]2(O)c2ccc3c(c2)NC(=O)CO3)c1OC 116256012 RAGSECJYBJNDNT-RUZDIDTESA-N 446.459 2.884 0 1 IFAF CN(CCCOc1cccc([N+](=O)[O-])c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 140531047 WFEQYMDKVAVIGX-OAQYLSRUSA-N 447.442 2.753 0 1 IFAF CO[P@](=O)(CCCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)c1ccccc1 1857768493 YGOQORLCROYJEJ-YHAMSUFESA-N 446.531 2.604 0 1 IFAF CC1(C)C=Cc2cc3c(cc2O1)C(=O)[C@@]1(C[C@@]24NC(=O)[C@@]5(CCCN5C2=O)C[C@H]4C1(C)C)N3 2356717691 VPZPMWLDKGSQNB-YSQWDHOWSA-N 447.535 2.897 0 1 IFAF COc1ccccc1CNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 3662148 DTVRJBHWIIAYGO-UHFFFAOYSA-N 439.331 2.845 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c2c(-c3ccccc3)noc2C)C1 4545958 FMXMFBFIZZQTMF-IPELMVKDSA-N 429.517 2.547 0 1 IFAF CCCCCNC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]2(C)C1=O 6273380 XDSRDKQMPDPDID-QKFKETGDSA-N 426.517 2.907 0 1 IFAF biogenic O=C(CCOCCCc1ccccc1)NCCNCCc1ccc(O)c2[nH]c(=O)sc12 13524284 OIUMMBHRLISTHD-UHFFFAOYSA-N 443.569 2.583 0 1 IFAF COc1ccccc1N1CCN(Cc2ccc(CN(C(C)C)S(C)(=O)=O)n2C)CC1 13743862 YYEYFORNJDYHJH-UHFFFAOYSA-N 434.606 2.526 0 1 IFAF C/C=C(\C)C(=O)N1C[C@@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82197969 QDIRLWPIZWSOMW-VPTPFAHTSA-N 428.573 2.991 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@H]1C 95679376 LYPJZJXVBHEUKS-XCGNWRKASA-N 445.560 2.778 0 1 IFAF CCC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H]1C 95689831 FNRFWBTYLPGHMZ-VWKPWSFCSA-N 445.560 2.778 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95855071 YMNPOIDUJWEILH-GCKMJXCFSA-N 432.565 2.580 0 1 IFAF Cc1nc(-n2cnn([C@H](C)c3ccc(F)cc3)c2=O)sc1C(=O)NCc1ccccn1 113631538 BQZCMVMHOYRQFV-CQSZACIVSA-N 438.488 2.872 0 1 IFAF CCn1cc(-c2n[nH]c3c2CN(C(=O)N[C@H]2CN(C)C[C@@H]2c2ccccc2C)CC3)cn1 200225502 FMLYSMSXTPYBHX-KNQAVFIVSA-N 433.560 2.767 0 1 IFAF COC1CC(C)(C)N(CCOC(=O)CCc2ccc3c(O)nc(O)nc3n2)C(C)(C)C1 587557278 HWXBXNJQDAZTPT-UHFFFAOYSA-N 432.521 2.580 0 1 IFAF NC(=O)c1cc([C@@]2(Cc3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3cc(F)ccc32)c[nH]1 962901747 RXOBXFDOCCYRQT-SIKLNZKXSA-N 427.863 2.991 0 1 IFAF CCCS(=O)(=O)Nc1cccc([C@@H](O)CNCCOc2ccc3c(C)[nH]nc3c2)c1 1772643194 GYOBHFYHRWTYNA-NRFANRHFSA-N 432.546 2.725 0 1 IFAF Cc1sc([C@H]2CCCN2C(=O)CNCC(=O)O)cc1C(=O)Nc1ncc(Cl)s1 1857536490 TUJDIYOTSPHRPX-LLVKDONJSA-N 442.950 2.756 0 1 IFAF Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@H]34)cc2)cc1 95866684 ZIPXEGCNPLTJSK-OYRHQHFDSA-N 427.504 2.868 0 3 IFAF CNC(=S)N(C[C@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758527 BPFGIHSHLQCJIV-MJGOQNOKSA-N 447.601 2.747 0 1 IFAF COc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1 8583821 PYAFGIPVCPFKMN-MRXNPFEDSA-N 441.509 2.576 0 1 IFAF CN(Cc1cc2c(=O)c(C(=O)NCc3ccccc3)cn(C)c2o1)C[C@@H](O)c1ccco1 40935611 DBJVCIFRHPHWPL-HXUWFJFHSA-N 435.480 2.820 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1CC[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO 95675392 BCMJULRZXHZHRC-ZLLBNUPZSA-N 441.528 2.993 0 1 IFAF CCCN(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95726214 OJRDZACXYZFMIB-VBQJREDUSA-N 449.411 2.560 0 1 IFAF Cc1ccccc1S(=O)(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)CC1CC1 95893991 IEBRQIRGRHFYDZ-MIZPHKNDSA-N 426.538 2.659 0 1 IFAF COc1cc(Cc2cc(Cc3cc(OC)c(O)c(OC)c3)c(=O)[nH]c2N)cc(OC)c1O 169728542 DOXFFSSNALBGND-UHFFFAOYSA-N 442.468 2.584 0 1 IFAF Cc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)c(Cl)c3)CC2)c1C 1857551490 BXLPXKFGERXDRH-UHFFFAOYSA-N 438.937 2.893 0 1 IFAF O=C1COc2ccc(-c3ccc(N4C[C@H](CNC(=O)C5CC5)OC4=O)cc3F)cc2N1 1857744926 SCNPFEBSRPJEPM-HNNXBMFYSA-N 425.416 2.675 0 1 IFAF COc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCCN2C(=O)c2ccccc2)c1 198218222 XDSIIOKKJDRVNB-XZOQPEGZSA-N 449.551 2.997 0 3 IFAF COc1ccccc1[C@H]1ON=C(c2ccc(N(C)C)cc2)[C@@H]1C(=O)NCC(C)(C)CO 4046312 JFNFVUPFUNOWTP-RBBKRZOGSA-N 425.529 2.988 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)Cc2ccccc2OC)C1 4545995 WLYAFOIVTJHWLO-FYZZASKESA-N 434.577 2.547 0 1 IFAF O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(Oc2cccc(C(F)(F)F)c2)c1 13605709 BFXVKHMQXUUYNZ-UHFFFAOYSA-N 436.386 2.905 0 1 IFAF C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4ccc(CN)cc4)cs3)[C@H](C)[C@H]12 26675075 YMBMYUJSNFRSFM-XEQNPHJVSA-N 431.539 2.515 0 1 IFAF COc1cc(OC[C@H](O)CN2CCN(c3ccccc3Cl)CC2)cc(OC)c1OC 26751093 UTEIUZMKZCJZGB-MRXNPFEDSA-N 436.936 2.928 0 1 IFAF CNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]2C1=O 28524001 ZVDXMVLKAYBGOS-VIJYTYGRSA-N 447.484 2.793 0 1 IFAF Cc1ccc(-c2nc(C(=O)N[C@H](Cc3ccccc3)C(=O)N3CCCNCC3)co2)cc1 82069087 CJMLYMGSNULXAB-OAQYLSRUSA-N 432.524 2.813 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(C)CC31CN(C(=O)Nc2c(C)noc2C)C1 95867702 WNBKZGAAPTVHSR-SFHVURJKSA-N 439.516 2.556 0 1 IFAF CCCCC(=O)NS(=O)(=O)c1ccc(OC)cc1-c1ccc(Cn2cncn2)cc1 103244563 PXYOXKQSPZQBBF-UHFFFAOYSA-N 428.514 2.997 0 1 IFAF Cc1nccc(Nc2cc(NC3CCN(c4ccc(C#N)cc4)CC3)c(C(N)=O)cn2)n1 118690378 DIAXGSXBDZNLPK-UHFFFAOYSA-N 428.500 2.975 0 1 IFAF CCC[C@@]1(CC(=O)N[C@H]2CCOC2=O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587575446 BMAFYLAJPGXNSI-FOMLIJIXSA-N 425.437 2.715 0 1 IFAF COc1cccc2c3c(cnc12)CCN[C@@]31CN(C(=O)OC(C)(C)C)CC[C@H]1C(=O)O 963060584 TXWXQENCAHDTJD-QMHKHESXSA-N 427.501 2.926 0 1 IFAF COc1cc(Oc2cc(CN)cc(C(F)(F)F)n2)cc(C(=O)N2C[C@H](O)[C@@H](F)C2)c1 1857542856 GWJQWOMJUPCQOH-GJZGRUSLSA-N 429.370 2.515 0 1 IFAF CN1C[C@@H](NCc2ccc(F)cc2)CCC[C@@H](C(=O)N(C)Cc2cccnc2)CC1=O 2356332504 GWBKJPXJALTTEW-IRLDBZIGSA-N 426.536 2.986 0 1 IFAF CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@H](CC(=O)NCc2cccs2)C1 61922969 YIOBNNSCEZKFSM-KRWDZBQOSA-N 435.590 2.782 0 3 IFAF CC(C)C[C@H](NC(=O)CCSc1ccc2ccccc2c1)C(=O)N[C@H]1CC(=O)O[C@@H]1O 13819138 NERMQYMDDXNPRD-YDHSSHFGSA-N 444.553 2.603 0 1 IFAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@H]2N1CC1CC1)N1CCCCC1 95884598 JLGYBICAMNQLPS-CJTFWIGWSA-N 437.584 2.802 0 1 IFAF COc1cccc(CN2C(=O)CC[C@H]2C(=O)N2CCC[C@@H](CNC(=O)OC(C)(C)C)C2)c1 169340862 QDRCQROEVURJGF-ICSRJNTNSA-N 445.560 2.950 0 1 IFAF CN(C)CCN1CCN(c2cc3c(c4ncccc24)NS(=O)(=O)c2ccccc2-3)CC1 205626268 VJFXZKMUZCRZGO-UHFFFAOYSA-N 437.569 2.700 0 1 IFAF COc1ccc(S(=O)(=O)Cc2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)cc1 586920640 ONPZVXHMMFREMA-UHFFFAOYSA-N 425.470 2.605 0 1 IFAF Oc1nc(O)c(I)c(-c2nc3cccc(OC(F)(F)F)c3[nH]2)n1 587181947 JACQMSWHRAWSEO-UHFFFAOYSA-N 438.103 2.934 0 1 IFAF 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429.008 2.876 0 1 IFAF COc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Cc3ccccc3)CC2)nc1N 72175595 UBHDIMYWOYBHOB-UHFFFAOYSA-N 445.523 2.944 0 1 IFAF CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]1C 95689842 FNRFWBTYLPGHMZ-ZOCZFRKYSA-N 445.560 2.778 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95709000 SBQYKGIHSSUGKV-GXZWQRSESA-N 429.492 2.586 0 1 IFAF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C3=CCCCC3)cc1)[C@@H]2CO 95795209 YYSUXJFSBKSHET-UMFSSWHCSA-N 431.536 2.779 0 1 IFAF CNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCCCC4)cc3C(=O)N2C)O1 95888046 NOJSEWJLKXFTPT-QFUCXCTJSA-N 443.544 2.722 0 1 IFAF COc1ccc(Br)cc1/C=C/S(=O)(=O)Nc1ccccc1S(N)(=O)=O 143972414 CDMLAJTVRJZPNT-CMDGGOBGSA-N 447.332 2.518 0 1 IFAF C/C1=C\C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C/CC1)O[C@@](O)([C@@H]1CSC(=O)N1CO)C2 169291173 OFLWPNGXBLYXIX-DFMXDQODSA-N 425.547 2.966 0 1 IFAF Cc1cc(C(N)=O)ncc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21 169703521 NCSNAMPNYMYORG-UHFFFAOYSA-N 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NS(=O)(=O)c1ccccc1NS(=O)(=O)c1cccc(-c2ccc3c(c2)CCO3)c1 146136712 XNTVYGTVNNKSPT-UHFFFAOYSA-N 430.507 2.737 0 1 IFAF CC(C)n1cc(C(=O)c2cncc(NC(=O)c3cnn4cccnc34)c2)c2cncnc21 169707995 ZKZXBJANLUASRA-UHFFFAOYSA-N 426.440 2.933 0 1 IFAF CN1C[C@@H]2CN(Cc3ccc4cc5c(cc4n3)C[C@]3(C5)C(=O)Nc4ncccc43)C[C@H]2C1 221245543 ZWDXVXXJCSEOJC-KYTVRQNUSA-N 425.536 2.612 0 1 IFAF NS(=O)(=O)c1ccc(N2N=C(C(F)(F)F)C[C@H]2c2ccc3c(c2)OCCO3)cc1 299836697 HKVZBYBONFUCGP-AWEZNQCLSA-N 427.404 2.975 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cc(OC)c(Cl)cc3[nH]2)[C@H](C)O)cc1 586939799 XCEIGQLCVASNMX-DYZYQPBXSA-N 425.894 2.634 0 1 IFAF Cc1c(-c2nc3cc(S(=O)(=O)N(C)C)ccc3[nH]2)sc2c1C(=O)N1CCC=C1N2 587029455 OXRFOHHCRNPARJ-UHFFFAOYSA-N 429.527 2.963 0 1 IFAF CC(C)Oc1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2c1 587185375 LJYGGBVTSOCIBL-UHFFFAOYSA-N 426.214 2.898 0 1 IFAF COc1cc2c(cc1OC)C(=O)N(Cc1ccc3c(O)nc(O)nc3n1)/C(=C\Cl)N2 587369112 VIBDWEIQVVLVRZ-CHHVJCJISA-N 429.820 2.559 0 1 IFAF 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CC(=O)S[C@@H](CC(=O)N1CCC[C@@H]1C(=O)O)C(=O)c1ccc(Br)cc1 27314203 OGAYJFQSMSLPAW-KGLIPLIRSA-N 428.304 2.746 0 1 IFAF O=C(N[C@@H](CCCN1C(=O)C=CC1=O)C(=O)OCc1ccccc1)OCc1ccccc1 28818737 SCQRQAHNCHHVAG-FQEVSTJZSA-N 436.464 2.730 0 1 IFAF Cc1nn(C)c(NC(=O)CNCCCN2CCC(C)CC2)c1C(=O)c1ccccc1F 29395954 JQMXZJRZCFSAMX-UHFFFAOYSA-N 429.540 2.749 0 1 IFAF COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5cccnc5[nH]4)CC3)c2n1 45201597 VPXUSSZNROBCGX-NRFANRHFSA-N 432.528 2.802 0 1 IFAF CCCCO[C@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)c2cc(OC)ccc2OC)C1 82219482 MSXIGJPEWWXLLG-HKUYNNGSSA-N 438.590 2.973 0 1 IFAF C[C@H]1CCCCCCCCC(=O)O[C@@H]2C[C@@H](O)[C@@H](O[C@H]2C)O[C@@H]2C[C@@H](O)[C@H](C)O[C@H]2O1 96903158 FFZVXMDPVPCSJB-ZRIGRPFNSA-N 444.565 2.815 0 1 IFAF CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(C)cc4)c3)nc2n(CCC)c1=O 115146427 LRPIOTPGDZSOAA-UHFFFAOYSA-N 430.512 2.930 0 1 IFAF CC[C@H](N[C@@H](Cc1ccc(-c2cccc(Cl)c2)cc1)C(=O)Nc1nnn[nH]1)C(=O)O 166656089 XGYSGGQGVSFFRD-IRXDYDNUSA-N 428.880 2.523 0 1 IFAF Cc1cnc(C(=O)N2CCC[C@@H](Nc3cnc(C(F)(F)F)cn3)[C@@H]2C)c(-n2nccn2)c1 218522448 AXADKMWRPJJTBF-UONOGXRCSA-N 446.437 2.885 0 1 IFAF CC(=O)OC/C=C(\CC[C@@]1(C)[C@H](C)CC[C@]2(C)[C@@H]1C[C@@H](O)[C@@H](O)[C@]2(C)O)COC(C)=O 238762919 HUZGDXVKSFMCQX-MKXDGKIQSA-N 440.577 2.754 0 1 IFAF NS(=O)(=O)c1cccc2nc(CCC[S@@](=O)c3ccc(Br)cc3)[nH]c12 586959650 LBXKPPADJOWXQE-XMMPIXPASA-N 442.360 2.713 0 1 IFAF COc1cc(Br)c([C@H](N)c2nc3nc(Br)c[nH]c-3n2)cc1OC 586976599 WMIGBFRNYAKMKP-NSHDSACASA-N 443.099 2.895 0 1 IFAF COC(=O)C(=O)C[C@]1(c2ccn(C)n2)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587342072 LOZOEZRXPTUTNG-NZQKXSOJSA-N 438.411 2.651 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2cnn(C)c2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587761617 BGNBSDWHTIWDLQ-GIGQVBGESA-N 438.297 2.540 0 1 IFAF COC(=O)C(C(=O)OC)c1cc(OC)n([C@H](COc2cc(F)cc(F)c2)N=O)c1OC 587944388 FZNPELSIUJGVRY-CQSZACIVSA-N 442.371 2.557 0 1 IFAF NS(=O)(=O)c1ccc(NC(=O)Nc2nc(Cl)nc(Nc3ccc(F)cc3)n2)cc1 1857561049 LFYGESSJPKYEPF-UHFFFAOYSA-N 437.844 2.699 0 1 IFAF C[C@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)NC(=N)O[C@H](CF)[C@@H]1F 1857642537 CZFHVTRHAUEYMV-QIIPPGSGSA-N 427.358 2.620 0 1 IFAF COc1cc(O)c(C(N)=O)c2oc(C(=O)N3CCN(c4ccc(F)cc4)CC3)c(C)c12 1857651284 PMEKGFFNRFWWAS-UHFFFAOYSA-N 427.432 2.656 0 1 IFAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@H](C)[C@H]2[C@H]1O 2356319736 AUYNZDBCQGTOGS-ZWPYKOHASA-N 449.617 2.943 0 1 IFAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)N2CCOCC2)c(OC)c1OC 767109 GVIVUPDPHDBTFN-AZUAARDMSA-N 426.469 2.663 0 1 IFAF COc1cc2c(c(OC)c1OC)-c1ccc(NC[C@@H](C)O)c(=O)cc1[C@H](NC(C)=O)CC2 2133628 FCRZZSUGYDONBZ-FZKQIMNGSA-N 442.512 2.656 0 1 IFAF biogenic C[C@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 3814181 YIMJMPFFIWOIDL-QMMLZNLJSA-N 436.508 2.699 0 1 IFAF CC(C)Oc1ccccc1C1(C(=O)N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@H]3C(=O)O)CCC1 12296294 GOAITGUXVDZGGV-NUJGCVRESA-N 432.542 2.527 0 1 IFAF biogenic CCC(=O)N[C@@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 36221588 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COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@H]34)cc2)c1 95795846 XIXMFKYZMQAWHS-OYRHQHFDSA-N 443.503 2.569 0 1 IFAF COC(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC[C@H]4CCCO4)ccc3C)[nH]c2c1 586947217 ZDPYNPIMAJQKLM-OAHLLOKOSA-N 429.498 2.782 0 1 IFAF COc1cc2c3c(c1)O[C@]1(C[C@H]4CN(S(=O)(=O)c5ccc(C)cc5)C[C@H]41)[C@@H](C2)C3=O 587447926 GLMBVJCLPVWWQS-ULUCGAEXSA-N 425.506 2.830 0 1 IFAF COC(=O)[C@]1(CC(=O)c2cn(C)nc2C)N[C@H](C)Cc2cc(Br)c(F)cc21 587758122 PPRCNWININBYRD-GIGQVBGESA-N 438.297 2.806 0 1 IFAF C[C@H]1CC(=O)NN=C1c1ccc2c(c1)nc(-c1cc(N)c(=O)n(C)c1)n2Cc1ccccc1 1772599348 QYSKKUSOZGKSTB-HNNXBMFYSA-N 440.507 2.893 0 1 IFAF O=C(NCc1ncccn1)c1nc(CCNCc2nc3ccccc3[nH]2)sc1Cl 1857563984 SIQUYMKMQRYWDK-UHFFFAOYSA-N 427.921 2.725 0 1 IFAF C/C=C/C=C/C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1 1857565676 MDBSONGOWNNGIE-MQQKCMAXSA-N 425.460 2.955 0 1 IFAF CCc1ccc2cc(CCn3ncc4nc(-n5cc(C(=O)O)cn5)[nH]c(=O)c43)ccc2c1 1857629023 PIKQIBDIDXDIHR-UHFFFAOYSA-N 428.452 2.962 0 1 IFAF CC1=C2CC(=O)OC(C)(C)C2=CC[C@]2(C)[C@@H]1C[C@]1(C)C(=O)[C@@]3(C)O[C@@]14COC(=O)[C@@]42C3=O 2356335415 ZLRPRQRKNNEKNL-JVUWORGBSA-N 440.492 2.614 0 1 IFAF CCC(C)(C)NC(=O)CN(Cc1cccs1)C(=O)C(=O)Nc1ccc2c(c1)OCCO2 8687088 SJEQSKAXTWCHMV-UHFFFAOYSA-N 445.541 2.791 0 3 IFAF COc1cc(C(=O)N2CCCC[C@H]2c2cc(C(=O)N3CCOCC3)no2)cc(OC)c1C 61907378 RULVMBWSXDMHAY-SFHVURJKSA-N 443.500 2.840 0 3 IFAF CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1 4238389 SBCCSJPMICDSGK-UHFFFAOYSA-N 430.487 2.793 0 1 IFAF CCN1C(=O)N(CC(N)=O)C(=O)C12CCN(Cc1ccc(N(C)c3ccccc3)cc1)CC2 14540558 FEDSDZFNIRNMGB-UHFFFAOYSA-N 449.555 2.559 0 1 IFAF N[C@@H](CC(=O)N1CCn2c(nnc2-c2ccc(F)cc2F)C1)Cc1cc(F)ccc1F 28820843 CPKSIOFLZDEMJS-OAHLLOKOSA-N 433.409 2.804 0 1 IFAF COc1ccccc1N1CCN(CCN2C(=O)N[C@H]3c4ccccc4S[C@@H]3C2=O)CC1 40937698 JRTYMGUXHKIIRB-SFTDATJTSA-N 438.553 2.585 0 1 IFAF COc1cc([C@H]2C3=C(COC3=O)Nc3cc4c(c(OC)c32)OCO4)cc(OC)c1OC 73196839 BGAKXBILTKUDJB-MRXNPFEDSA-N 427.409 2.818 0 1 IFAF 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428.496 2.987 0 1 IFAF Cc1ccc([C@@H]2[C@H](C(=O)c3cnn(-c4ccccc4)c3C)C(=O)C(=O)N2CCN(C)C)o1 169687501 HSKGUEJSGRAFPA-NHCUHLMSSA-N 434.496 2.595 0 1 IFAF O=C(Nc1c[nH]c(=O)c(-c2ccnc(N3CCOCC3)c2)c1)c1ccnc(C(F)(F)F)c1 221065708 PDCWNMAIMBYGOD-UHFFFAOYSA-N 445.401 2.940 0 1 IFAF CC(C)(C)OC(=O)N[C@@H](CCC(=O)OCc1ccccc1)c1nc2c(O)nc(N)nc2[nH]1 587220217 QSXLGTMYDNFNFA-ZDUSSCGKSA-N 442.476 2.730 0 1 IFAF COc1cc2c3c(c1)O[C@H]([C@@H](CNC(=O)OC(C)(C)C)Cc1ccnn1C)[C@@H](C2)C3=O 587431121 IGVLFYBKWWQJHF-DAESXHAQSA-N 427.501 2.928 0 1 IFAF Cc1ccc(Oc2ccc(CN3C(=O)C(C(=O)NCC(=O)O)=C(O)CC3(C)C)cn2)cc1 1772636509 YLYLYEKRNIMQSM-UHFFFAOYSA-N 439.468 2.706 0 1 IFAF OC[C@@H]1[C@H](O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H]1Cc1ccnc(-c2ccccc2)n1 2356289773 ZCYJSVSSSAZDEI-CLAROIROSA-N 433.508 2.563 0 1 IFAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@@H](CNC(=O)c3ccncc3)C=C2C)CC1 2356317716 MPKCJGAUPBDRRF-YTFSRNRJSA-N 440.588 2.747 0 1 IFAF COCCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)Cc3sc(NC(=O)C4CC4)nc3[C@H](C)[C@@H]2[C@@H]1O 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N=C(N)c1ccc(C[C@H]2NCCn3c2nc2cc(C4(C(=O)N5CCCC5)CC4)ccc23)cc1 1772578723 JQELBHGAZYOILL-OAQYLSRUSA-N 442.567 2.861 0 1 IFAF C[C@@H]1CCCC[C@H]1NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCC(=O)N3)CC1 6578130 WBWFMJXQPFMJCY-DNVCBOLYSA-N 433.574 2.667 0 3 IFAF COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](N3CCN(c4ccccc4)CC3)C2)c1 55090322 QIBPHRGTOOXQBA-HXUWFJFHSA-N 445.585 2.679 0 3 IFAF O=C(CCN1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O)OCC(=O)c1ccc(Br)cc1 8449998 NUTXLJRMNAMPLA-WVMBZCLNSA-N 434.286 2.596 0 1 IFAF COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCCN)c1 49031227 NCAXMLPLIHPMQU-UHFFFAOYSA-N 447.461 2.878 0 1 IFAF Cc1nc(Nc2cnn([C@H]3CCOC3)c2)cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)n1 95555263 BODKINCAIVHOBM-HNNXBMFYSA-N 443.475 2.863 0 1 IFAF C[C@H](NC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2C)c1ccccc1 95879451 XJHUQVVBYBBPCT-MUNDZZRLSA-N 443.547 2.986 0 1 IFAF CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95888982 TWGQTZVXTXKCHY-LJHODMEESA-N 444.509 2.785 0 1 IFAF Cc1cccnc1-c1cc(N2CCC(C(=O)N3CCC[C@@H](O)[C@@H]3CO)CC2)ncc1Cl 146811233 GRTDKLGYPIJXRO-VQTJNVASSA-N 444.963 2.666 0 1 IFAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2c(Cl)c(Br)cnc2[nH]1 586929521 DVVJCRAHENMGCC-UHFFFAOYSA-N 431.699 2.909 0 1 IFAF COC(=O)c1ccc2nc(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)[nH]c2c1OC 587226708 XLBOQEZJMQYZBS-UHFFFAOYSA-N 427.457 2.937 0 1 IFAF COc1ccc(C(=O)[C@@H]2[C@@H]3[C@H]4CO[C@@H](O4)C(=O)[C@H]3[C@H]3C=Cc4ccccc4N23)cc1OC 2356302172 NOZZTXUAPWQXFG-QYNWUYSUSA-N 433.460 2.727 0 1 IFAF COC(=O)C1=CO[C@H](C)[C@@H]2CN3Cc4c([nH]c5cc(OC)c(OC)cc5c4=O)[C@H]3C[C@H]12 2356761039 DAOQOUBXJBGIBD-BKTMZONDSA-N 426.469 2.514 0 1 IFAF CC(C)CN1CCC(S(=O)(=O)CCCOc2ccc3nc4[nH]c(=O)[nH]c4cc3c2)CC1 3783572 UJTNJSMUXVMGNW-UHFFFAOYSA-N 446.573 2.709 0 1 IFAF Nc1nc(N2CCN(Cc3c(Cl)ccc(F)c3F)CC2)nc2nc(-c3ccco3)nn12 13581769 VJTCMSYLZDSGGC-UHFFFAOYSA-N 446.849 2.615 0 1 IFAF COC(=O)c1ccc(O)c(-c2cc([C@@H]3Oc4cc(O)cc(O)c4C(=O)[C@H]3O)ccc2O)c1 14514363 AVHQURNAYUXRLX-YADHBBJMSA-N 438.388 2.640 0 1 IFAF biogenic CCCCN1Cc2ccc(C(=O)N(C)CCC3CCNCC3)cc2C[C@@H](CC(=O)O)C1=O 26499611 AQDWTTAFCBSSHY-QFIPXVFZSA-N 443.588 2.924 0 1 IFAF CC(C)CCn1c(Cn2c(=O)n(CC(=O)O)c3ccccc32)nc2cc(C(=N)N)ccc21 28952224 MYTGEFQLNGMMEZ-UHFFFAOYSA-N 434.500 2.616 0 1 IFAF O=C1C(=O)N(c2cc(F)ccc2N2CCOCC2)CCN1Cc1ccc(F)cc1Cl 95565078 OWSMHHVUUSRXNV-UHFFFAOYSA-N 435.858 2.830 0 1 IFAF CCC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@H]1C 95689838 FNRFWBTYLPGHMZ-GCKMJXCFSA-N 445.560 2.778 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)CC(F)(F)F)ccc2OC[C@H](C)NC[C@@H]1C 95872024 YQVKZTUSIXSYJG-GDZNZVCISA-N 431.455 2.671 0 1 IFAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1Cc1ccccc1 95879416 XHIJRYZIHHWCQP-YQIMAOPZSA-N 443.547 2.815 0 1 IFAF CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4F)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CC1 95880734 NHJZSEBYKHSKNV-XSEFMFLKSA-N 439.531 2.554 0 1 IFAF CNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95889476 UJWSMQVYJQZYBH-ZVZYQTTQSA-N 443.525 2.517 0 1 IFAF CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(CO)nn1-c1ncccc1Cl 103205921 RXGVVZSYEKQXQU-UHFFFAOYSA-N 434.283 2.987 0 1 IFAF N[C@@H]1C[C@H](CO)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 169706493 HKOKUJNLAMXOED-QWHCGFSZSA-N 445.495 2.882 0 1 IFAF COc1cc(OC)cc(N(CCNCCO)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204171972 DYLLHXRSSYZCKB-UHFFFAOYSA-N 448.527 2.768 0 1 IFAF COC(=O)[C@@]1(Cc2ccc3c(c2)OCO3)CC(=O)O[C@H]1c1cc(OC)c(OC)c(OC)c1 299836927 NYHBKMTVZRQGAI-GMAHTHKFSA-N 444.436 2.831 0 1 IFAF CCOc1ccccc1C1=NO[C@H](c2ccsc2)[C@H]1C(=O)N1CC[C@@H](NC(C)=O)C1 299877639 HQGAJSCSKXUYHG-LKUPVBHCSA-N 427.526 2.976 0 1 IFAF C[C@H](O)CNC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 299878728 JPNNXLAJHOBLGB-DBVUQKKJSA-N 428.529 2.874 0 1 IFAF O=C(O)CNC(=O)[C@@H]1CS[C@@H](c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)N1 1772601272 FGOUKGYRKDDNNS-GUYCJALGSA-N 427.404 2.797 0 1 IFAF CC(=O)N1CCC(Cn2cnc3scc(-c4ccc(C(=O)N(C)C)o4)c3c2=O)CC1 1772611253 MLDVGOXVHSMFJD-UHFFFAOYSA-N 428.514 2.678 0 1 IFAF O=C1c2ccccc2S(=O)(=O)N1CCCCCN1CCN(Cc2ccccc2)CC1 1772629833 PAHQNEFUKHCQFN-UHFFFAOYSA-N 427.570 2.819 0 1 IFAF O=C(c1cc(-c2cccc(O)c2)n(-c2ccccc2)n1)N1CCN(c2ncccn2)CC1 1772634527 GWHITIFYXMSHBG-UHFFFAOYSA-N 426.480 2.997 0 1 IFAF CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccccc3)[C@H](O)CC[C@@H]2[C@@]1(C)CO 2356308260 GRNHXBHXQBSANN-MCGUJUQSSA-N 446.588 2.993 0 1 IFAF O=C(C1=CC2=N[C@H](c3ccco3)C[C@@H](C(F)(F)F)N2N1)N1CCN(c2ccccn2)CC1 18209767 PIXBPVRIYXEZBS-YOEHRIQHSA-N 446.433 2.502 0 3 IFAF CNC(=O)COc1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)OCCO4)n2)c1 3817470 LJVKISVZOGPAMK-UHFFFAOYSA-N 425.420 2.999 0 1 IFAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC 4051947 DNGWLCQDUOXSQW-AZUAARDMSA-N 442.512 2.939 0 1 IFAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCO)c(OC)c1OC 4205859 NEDQNGINLJPDSS-FUHWJXTLSA-N 434.876 2.566 0 1 IFAF COc1ccc(-c2ccnc(-n3ncc(C(=O)NC(C)(C)CO)c3C3CC3)n2)cc1F 11977007 CEHPOORMUAVMQV-UHFFFAOYSA-N 425.464 2.855 0 1 IFAF O=S(=O)(c1ccc(-c2cc(C(F)(F)F)no2)s1)N1CCN(c2ncccn2)CC1 20581010 MMCMUVPRPJNFPR-UHFFFAOYSA-N 445.448 2.723 0 1 IFAF COc1c(N2C[C@@H](CO)[C@H](C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 26732226 APVAHXILHVTVCR-TVQRCGJNSA-N 444.381 2.789 0 1 IFAF O=C(N[C@@H]1CCCCN(CC2CC2)C1=O)N1CCC(N2Cc3ccccc3NC2=O)CC1 28824277 LWPQGRUYRXAUBV-OAQYLSRUSA-N 439.560 2.999 0 1 IFAF O[C@@](Cc1cn(Cc2ccc(Cl)cc2)nn1)(Cn1cncn1)c1ccc(F)cc1F 84617295 SBPXEIBUHONPIJ-FQEVSTJZSA-N 430.846 2.980 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C)C[C@@H]1C 95688052 GARHGCCDQWJXEB-GXZWQRSESA-N 444.532 2.671 0 1 IFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2CC1CC1 95880735 NHJZSEBYKHSKNV-QQUTXWOLSA-N 439.531 2.554 0 1 IFAF CN(C)C[C@H](Cc1ccccc1)c1cccc(OCCNS(=O)(=O)c2cnn(C)c2)c1 114261207 JRJOEONTFKCOPP-NRFANRHFSA-N 442.585 2.665 0 1 IFAF Fc1ccccc1Cc1c(N2CCOCC2)nc(-c2ccccn2)nc1N1CCOCC1 116189993 UEJDPCDDOMKYNM-UHFFFAOYSA-N 435.503 2.942 0 1 IFAF Cc1ccc(C(=O)N2[C@@H](C)COC[C@H]2Cc2cccc(-n3nccn3)c2)c(-n2nccn2)c1 205634952 FCVGUKJNRFNLDS-GHTZIAJQSA-N 443.511 2.629 0 1 IFAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587345390 PCEACFRPZXJSNB-GEQKSPFYSA-N 427.428 2.670 0 1 IFAF Cc1cc2c(cc1O)[C@]1(N[C@H](C(=O)O)C2)C(C(=O)O)=COc2ccc(Br)cc21 963492946 UKRSRWPYEVWJSG-MGPUTAFESA-N 446.253 2.667 0 1 IFAF Nc1nc(-c2ccsc2)nc2c1ncn2[C@@H]1O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1F 1857644632 OVIGQEBXWSSJLN-ICDONNSOSA-N 441.488 2.950 0 1 IFAF CCN(CC)C(=O)[C@@H]1CCC[C@H](NC(=O)c2nc3ccccc3s2)CN(C)C(=O)C1 2356302196 OGRCFGVQYVFKJP-CVEARBPZSA-N 430.574 2.912 0 1 IFAF CC(C)CCC=CC=C[C@H](O)[C@H](C)[C@H](CC=C[C@H]1OC(=O)C=C[C@@H]1O)OP(=O)(O)O 2356802540 SJLWNGYDFORHDE-VYJAJWGXSA-N 444.461 2.799 0 1 IFAF O=C(CC[C@H]1CCCN(C(=O)c2cc(C3CC3)[nH]n2)C1)N1CCN(c2ccccn2)CC1 12303154 HKVRXIQMBXMMQI-GOSISDBHSA-N 436.560 2.663 0 3 IFAF O=C(O)CCN(C(=O)N1CCOCC1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 13682650 LZYIRBZPGYZHJZ-UHFFFAOYSA-N 444.328 2.732 0 1 IFAF CN(C)c1ccc(CN[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccccc5)n4)CO[C@@H]23)cc1 25430294 BKFLVQGPDMCOHK-NAVOZUGXSA-N 431.540 2.946 0 1 IFAF biogenic COCC(=O)OCO/C(=C1/C(=O)N(C(N)=O)c2cc(Cl)c(F)cc21)c1cccs1 29470323 SAXWXKPOPPKMEG-FOCLMDBBSA-N 440.836 2.998 0 1 IFAF COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNC(=O)CC(C)C)CC1 40934072 XLFHKDHAKUZOCQ-UHFFFAOYSA-N 425.957 2.962 0 1 IFAF COC[C@H]1C(=O)c2[nH]ncc2[C@@H](C2CC2)N1S(=O)(=O)c1ccc(C(F)(F)F)cc1 49035850 FQLKSOWAKJHXNY-GOEBONIOSA-N 429.420 2.782 0 1 IFAF Cc1ccc(-c2nc(C(=O)NCc3ccc(C(=O)N[C@H]4CCCCNC4=O)cc3)co2)cc1 82069733 UZSMFRRDTQWNAA-FQEVSTJZSA-N 446.507 2.979 0 1 IFAF CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=[S@@]2c1ccc(Br)cc1 95564146 FTHJFVFBNZYSBE-NRFANRHFSA-N 435.346 2.743 0 1 IFAF CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(OC)c3)c2)cnc1N 95577741 WFDFSRCBAVJPOB-UHFFFAOYSA-N 447.904 2.548 0 1 IFAF CON(C)C(=O)C(=O)N(C)c1ccc(CNC(=O)CC23CC4CC(CC(C4)C2)C3)cc1 103235981 MGUCVXNORXBADA-UHFFFAOYSA-N 427.545 2.892 0 1 IFAF Cc1cc(-c2cc3ncn(C)c(=O)c3c(N3CC[C@H](CO)C3)n2)ccc1C1CCN(C)CC1 115625783 GZSJVVXJIHXYJO-SFHVURJKSA-N 447.583 2.932 0 1 IFAF CN(C)CC(=O)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168465836 YVYGKQURTXOCFT-VXNCWWDNSA-N 432.362 2.894 0 1 IFAF Cn1cc(Nc2ncc3c(n2)CN(C(=O)N[C@H](CO)c2ccc(F)c(Cl)c2)CC3)cn1 169331845 CRRMNNYNVRDTMD-GOSISDBHSA-N 445.886 2.548 0 1 IFAF COC(=O)c1cccc2nc(-c3cc(S(=O)(=O)NC[C@@H]4CCCO4)ccc3C)[nH]c12 586946609 RZXGWTLGNDDIOF-AWEZNQCLSA-N 429.498 2.782 0 1 IFAF CS(=O)(=O)c1ccc2nc([C@@H](N)Cc3ccc(I)cc3)[nH]c2c1 587186286 UKILRDYZELAUEO-ZDUSSCGKSA-N 441.294 2.814 0 1 IFAF COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2cc(I)cnc2[nH]1 587232580 ZTKDVRCQVYYUSV-NWDGAFQWSA-N 428.274 2.599 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn([C@H]3CCS(=O)(=O)C3)c2)N1 587847110 WKQTWSXIFWQWQE-ANTHHZPCSA-N 428.327 2.768 0 1 IFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)[C@H]1CCCN(S(C)(=O)=O)C1 587863670 QDGYNTIONPSUTQ-LBPRGKRZSA-N 431.436 2.889 0 1 IFAF CO[C@@H](C)COC1CCC(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)CC1 587952507 SIWRBJNGWRRGLI-GTPINHCMSA-N 437.562 2.662 0 1 IFAF COC(=O)c1noc(C)c1[C@]1(C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963152237 ZCNWAFBEAPRXQN-JEOXALJRSA-N 437.474 2.736 0 1 IFAF COC(=O)CCn1cc([C@H]2N[C@@H](C(=O)O)Cc3cc(C(F)(F)F)c(Cl)cc32)cn1 963180561 MAMFPNFHFQWFHG-GDBMZVCRSA-N 431.798 2.807 0 1 IFAF Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(CCCN2CCN(C)CC2)cc1Cl 1772590826 WCZZAEZMIYIBTO-UHFFFAOYSA-N 440.013 2.671 0 1 IFAF COC(=O)C1=C(CN2CCOCC2)N=C(c2ncccc2C)N[C@@]1(C)c1ccc(F)cc1 1857546577 RWARUPYPSQYMGH-DEOSSOPVSA-N 438.503 2.554 0 1 IFAF CC(=C[C@H](O)[C@@H]1OC(=O)C=C1C)CC[C@@H]1[C@](C)(O)C[C@H](O)[C@@H]2[C@](C)(CO)CCC[C@@]12C 2356586091 LHZPUIQNSMLVPM-GRMWVWQJSA-N 436.589 2.882 0 1 IFAF CC1=C(C(=O)N(C)C)C[C@@H](CC(=O)NCCc2ccccn2)C(=O)N1Cc1ccccc1 61923468 BUBACVCJOJVMOV-FQEVSTJZSA-N 434.540 2.541 0 3 IFAF CS(=O)(=O)c1cccc(-c2cc(N3C[C@@H](N)[C@@H](c4cc(F)c(F)cc4F)C3)ncn2)c1 28899867 OAWGQHXWGXOUKV-DNVCBOLYSA-N 448.470 2.896 0 1 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VIYKHGUZUDNUIC-UHFFFAOYSA-N 429.480 2.881 0 1 IFAF O=C(NCc1cccnc1)c1cc([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)on1 61906915 KIYZJWJFQCLFAQ-KRWDZBQOSA-N 426.498 2.568 0 3 IFAF C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1OC3(CC=C12)C(=O)NC(=O)NC3=O 13651638 XMHOHVNPOLECAR-CVDCTZTESA-N 448.454 2.571 0 1 IFAF O=C(CCc1nnc(-c2ccc3c(c2)OCO3)o1)NCC1(N2CCOCC2)CCCCC1 23130361 YDHIUIGTRNCLFA-UHFFFAOYSA-N 442.516 2.549 0 1 IFAF O=C(c1ccccc1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NS(=O)(=O)c2ccccc2)c1=O 25407835 LPAVLDYJCDATHG-MJGOQNOKSA-N 449.532 2.909 0 1 IFAF biogenic CN(C(=O)c1ccc2c(c1)nc(NC(=O)c1cnco1)n2CCC(N)=O)C1CCCCC1 28822751 YLWZWYDMYANSHU-UHFFFAOYSA-N 438.488 2.557 0 1 IFAF Cc1cc(C(=O)N2CCN(c3ncnc4c3CN(Cc3ccccc3)CC4)CC2)c(C)n1C 39267432 BQSJOMIHRYFMRV-UHFFFAOYSA-N 444.583 2.953 0 1 IFAF Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCN(C[C@H]3CCCO3)CC2)cc1 62225013 KMTSJTZWICQBLS-DHIUTWEWSA-N 436.535 2.747 0 1 IFAF CC(C)(C)NC(=O)NCCN1CCC(O)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1 95588833 RVVNJGFVFJSAHY-UHFFFAOYSA-N 445.391 2.648 0 1 IFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C(=O)C1CCC1)CC31CN(C(=O)NC(C)C)C1 95868526 SLGJUDUWIFUDCS-IBGZPJMESA-N 440.544 2.524 0 1 IFAF CC(=O)N1[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)Nc1ccccc1)[C@@H]2CO 95881227 XKIWMGSPUFSBPU-AZOUXBGGSA-N 443.503 2.664 0 1 IFAF C[C@@H](CS(=O)(=O)CCCCCn1ccc(=O)[nH]c1=O)c1cccc(OCC2CC2)c1 96172751 GKNCXDSFZFBKGY-KRWDZBQOSA-N 434.558 2.714 0 1 IFAF C[C@@]1(C(=O)Nc2ccncn2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1 143213844 WEKCCERUEDFKCZ-QFIPXVFZSA-N 444.503 2.861 0 1 IFAF COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3cnn(C(F)F)c3)c(=O)n(C)n2)nc1 221925227 XLMNAKPYAFREPY-HIFRSBDPSA-N 432.431 2.570 0 1 IFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cccc(N3CCCC4(CN(C=O)C4)C3)n2)n1 224859126 GAFQWVCMOUDTGJ-UHFFFAOYSA-N 440.511 2.640 0 1 IFAF Cc1ccc(C(=O)N2[C@H]3CC[C@H]2[C@H](COc2cnc4ccccc4n2)C3)c(-n2ccnn2)n1 226058371 OWVHCCIPFPUGLI-FIKGOQFSSA-N 441.495 2.986 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1-c1nc2cc3nc(O)[nH]c3cc2[nH]1 586945742 KYOQPTSAEYPOEH-LBPRGKRZSA-N 427.486 2.578 0 1 IFAF COc1cc(N)c(I)cc1-c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587178360 ADCOPWAGMTZIGE-UHFFFAOYSA-N 436.209 2.756 0 1 IFAF NS(=O)(=O)c1cccc2nc(/C=C/c3cccc(I)c3)[nH]c12 587184171 PGPRDLIQYVTRDK-BQYQJAHWSA-N 425.251 2.985 0 1 IFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3ccc(Br)nc3[nH]2)c1 587229465 AXQXJYDOPCKEON-UHFFFAOYSA-N 446.305 2.668 0 1 IFAF COc1cc2c3c(c1)O[C@](C)(c1ccc(Br)c(S(N)(=O)=O)c1)[C@@H](C2)C3=O 587447684 CVBDXGRQHODXCE-KPZWWZAWSA-N 438.299 2.768 0 1 IFAF COc1ccc2c(c1)C[C@@H](c1nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]1)CC2 587947636 ZDLYLAAALPDYFM-SFHVURJKSA-N 434.540 2.594 0 1 IFAF CC(C)(O)[C@@H](NC(=O)Nc1cc2[nH]nc(N3C[C@@H]4CC[C@H](C3)O4)c2cn1)c1ccccc1 1772585817 YZAPDLDNEHAXLO-YRNRMSPPSA-N 436.516 2.959 0 1 IFAF COC(=O)C1=CO[C@H](C)[C@@H]2CNCCc3c([nH]c4cc(OC)c(OC)cc34)C(=O)C[C@@H]12 2356398842 FGMDNSOIDGMRBU-XPKDYRNWSA-N 428.485 2.612 0 1 IFAF COC(=O)c1ccc(CNC(=O)Cn2cnc3c(NCc4ccccc4)ncnc32)cc1 61945217 GEWZTJIFQGEUKH-UHFFFAOYSA-N 430.468 2.541 0 3 IFAF CN[C@@H](C)[C@H]1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 27989537 BXXYTJKVSWNESQ-RYUDHWBXSA-N 446.429 2.935 0 1 IFAF O=C(O)c1cc(-c2cccc(-c3nn4c(=O)cc(N5CCNCC5)nc4s3)c2)cs1 36381394 GEENSHWZWWBIFC-UHFFFAOYSA-N 439.522 2.654 0 1 IFAF COC(=O)NCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C)CC3)nc(C)nc21 84712955 ANQDZRSJEJYATQ-UHFFFAOYSA-N 443.939 2.563 0 1 IFAF Cc1cc(N2C(=O)OC[C@@H]2[C@@H](C)O)nc(N[C@@H](C)c2cn(-c3ccc(Cl)cc3)nn2)n1 221675001 IDFAFGSODHNRAE-OGHNNQOOSA-N 443.895 2.898 0 1 IFAF CC(=O)c1ccc2nc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 586940431 QQEJEAAUVVURLT-FQEVSTJZSA-N 440.525 2.716 0 1 IFAF COc1cc2[nH]c(-c3ccc(S(=O)(=O)N4CCN(C(C)=O)CC4)cc3)nc2cc1Cl 586956244 BLQJXPPWUVBHEG-UHFFFAOYSA-N 448.932 2.745 0 1 IFAF CN1[C@@H]2C[C@H](O)[C@H]1C[C@]1(C2)c2[nH]c3ccccc3c2C[C@@H](C(=O)O)N1C(=O)c1ccccc1 963418251 RZDXRBPXIZSRIT-QIGSEBKRSA-N 445.519 2.742 0 1 IFAF O=C1N[C@]2(CCCc3ccccc32)C(=O)N1S(=O)(=O)c1ccc(Br)cc1 1857613583 QXTJZNAZDOIECQ-SFHVURJKSA-N 435.299 2.921 0 1 IFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccs3)[C@H](O)[C@H]2[C@@H]1C 2356316726 LFNAFXSHQQEKBG-RCPBRWFASA-N 436.618 2.955 0 1 IFAF CC[C@@H]1CN2[C@H](C(=O)O)Cc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1[C@H](COC(C)=O)C(=O)OC 2356551864 VBOBNXDCSBQRLE-CJTAMISGSA-N 442.512 2.919 0 1 IFAF CC(C)[C@H](C(=O)NC[C@@H]1CCCO1)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@]2(C)C1=O 15957280 BJLNUBUORVZSKO-OFJJYEOVSA-N 438.528 2.523 0 1 IFAF biogenic COc1ccc(CNC(=O)c2cc(C[C@@H]3SC(=O)NC3=O)ccc2OC)cc1OC 27619928 DVHTWAHBWMWSBT-SFHVURJKSA-N 430.482 2.537 0 1 IFAF CC(C)(C)Nc1nc(Cl)c2n(c1=O)[C@H](C(=O)NCc1ccc(C(=N)N)cc1)CC2(C)C 34208199 QEAHCGZDDCKZER-AWEZNQCLSA-N 444.967 2.930 0 1 IFAF CC(C)(N)C(=O)N[C@@H](COCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1 42965851 WEJSODMUGFBSEP-QHCPKHFHSA-N 449.595 2.932 0 1 IFAF CCOC(=O)C1=C(C)NC(C=CC(=O)OC)=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 64303481 NFZXRMVDNPOQBF-LJQANCHMSA-N 444.440 2.665 0 1 IFAF O=C1N[C@H](CN2CCN(c3ccccc3)CC2)[C@@H](COC(=O)c2ccc(Cl)cc2)O1 72105453 CJEOXIHLTIYYFK-WOJBJXKFSA-N 429.904 2.796 0 1 IFAF O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1 148978295 JEXWBDGYXWHFTJ-JSGCOSHPSA-N 449.872 2.874 0 1 IFAF CNC(=O)c1cc(F)cc(-c2ccc3c(c2)[C@]2(COC(N)=N2)C2(COC2)C(C)(C)O3)c1 149219454 UQPAONODJFHYMD-HSZRJFAPSA-N 425.460 2.580 0 1 IFAF CS(=O)(=O)N1C[C@@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C[C@H](C(F)(F)F)C1 168971637 URJSOLWSIGLZCJ-RYUDHWBXSA-N 440.451 2.644 0 1 IFAF COc1cc2c(c(OC)c1)[C@@H]1[C@@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1cccs1 169353781 DUZJHLXCAPABTB-FTRWYGJKSA-N 440.521 2.837 0 1 IFAF O=C(CCC/C=C\C[C@H]1C(=O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)CCc1ccccc1)NCCCO 299864700 RXPXTMLAYCKJDG-IFIHJMSLSA-N 443.584 2.718 0 1 IFAF O=c1oc2cc(O)c(Br)cc2cc1-c1nc2cc(-n3cnnn3)ccc2[nH]1 587000082 LUOAYSPJHZMFJD-UHFFFAOYSA-N 425.202 2.780 0 1 IFAF COC(=O)c1nc([C@H]2c3ccccc3C[C@@]3(C4CCC4)C(=O)NC(=O)N23)n2ccccc12 962664828 KSISSQZCZGPPDP-NTKDMRAZSA-N 430.464 2.857 0 1 IFAF Cn1nccc1C[C@H](CNC(=O)OC(C)(C)C)[C@@H]1N[C@H](C(=O)O)Cc2cc(F)ccc21 962906412 YDWUPOZFEAKWEU-CCKFTAQKSA-N 432.496 2.583 0 1 IFAF COc1ccc(-c2ccc3ncnc(N4CCC[C@H](C(=O)N5CCN(C)CC5)C4)c3c2)cn1 1857555172 DZQVHAFGMMDEPH-FQEVSTJZSA-N 446.555 2.691 0 1 IFAF O=C(NCc1cccnn1)c1nc(CCNCc2nc3ccccc3[nH]2)sc1Cl 1857613238 MHIILWFTJBOWND-UHFFFAOYSA-N 427.921 2.725 0 1 IFAF COc1ccc2c(c1)[n+](=O)c(C1=NN[C@@H](c3cc(OC)c(OC)c(OC)c3)C1)c(C)n2O 1857649397 NDTRNOXXPZBGHM-OAHLLOKOSA-N 441.464 2.575 0 1 IFAF O=C1NC(=O)/C(=C/c2ccc(OC[C@@H](O)COC(=O)c3ccc(Cl)nc3)cc2)S1 1857746753 YQPSWLDIAKUNLS-QVYJARAXSA-N 434.857 2.656 0 1 IFAF O=S(=O)(c1ccc2c(c1)c(=Nc1ccc(F)c(F)c1)[nH]n2C1CC1)N1CCC(O)CC1 1911585120 KJHOQOBAHJFUBU-UHFFFAOYSA-N 448.495 2.960 0 1 IFAF O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2nnc(N3CCCC3=O)s2)CC1 2960634 FNSMKAFZZJLDNY-UHFFFAOYSA-N 438.557 2.722 0 3 IFAF Cc1ccccc1S(=O)(=O)NC(=O)[C@]1(C)CCN1C(=O)COc1ccc(Cl)cc1 61908077 HLYUJVJCIXOQIE-FQEVSTJZSA-N 436.917 2.523 0 3 IFAF O=C(NCc1ccncc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccccc1Cl 95598666 QUQQPNIQKSAAEA-PMACEKPBSA-N 440.931 2.647 0 3 IFAF CN(C(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](Cc1ccccc1)C(N)=O 29393625 DABGQNDZZXUUFS-WOJBJXKFSA-N 425.529 2.677 0 1 IFAF COCCOc1ccc(CN/C=C2\C(=O)NC(=O)c3ccc(Br)cc32)cc1O 40937483 UPIZQESQERKFHQ-WJDWOHSUSA-N 447.285 2.581 0 1 IFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1nccs1)CC31CN(C(=O)C2CC2)C1 95666209 ORMFNQRRNSRAJL-SFHVURJKSA-N 438.553 2.672 0 1 IFAF COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1 95710244 NHSJQIOFULOXTH-YVHKJVDXSA-N 448.585 2.692 0 1 IFAF Cc1nc(N2CCC(C(=O)N3C[C@H]4CCC[C@H]3C4)CC2)nc2cc(S(C)(=O)=O)ccc12 102371645 AHPJNYZRSBEGKZ-WMZOPIPTSA-N 442.585 2.959 0 1 IFAF COCCOc1ccn2c(-c3ccc4cccc(OC[C@@H]5CNCCO5)c4n3)cnc2c1 103240626 TZIXXHVIMUUDMH-IBGZPJMESA-N 434.496 2.942 0 1 IFAF NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(C2CCCCC2)n1 114056191 HEFPUCSICREODM-NRFANRHFSA-N 445.523 2.711 0 1 IFAF CN(CCO)C(=O)c1cc(-c2cnn(C)c2)c2c(c1)[C@@](O)(C(F)(F)F)c1ccccc1-2 144812429 CVSJBQVGMDWVPM-OAQYLSRUSA-N 431.414 2.930 0 1 IFAF COc1ccc(C2CN([C@@H](C)c3nc(=O)c4cnc(C5CCOCC5)n4[nH]3)C2)c(F)c1 205424617 WZRIDMZAWURLIK-ZDUSSCGKSA-N 427.480 2.620 0 1 IFAF COc1ccc(S(=O)(=O)N2CCO[C@]23CCN(C(=O)Nc2ccccc2)C[C@H]3F)cc1 261080432 BPXDRPKLRNEUEM-CTNGQTDRSA-N 449.504 2.688 0 1 IFAF CC(=O)Nc1cc(F)ccc1-c1csc(-n2c(O)ccc2OCC[C@H](N)C(=O)O)n1 587944739 ILUSMNZKUIIBNH-ZDUSSCGKSA-N 434.449 2.585 0 1 IFAF O=C(Oc1cncc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(F)cc2)CC1 1857603522 ALMIDARBHYVQMU-UHFFFAOYSA-N 433.505 2.834 0 1 IFAF COc1ccc(S(=O)(=O)NC[C@@H]2C[C@H]3CCN2C[C@@H]3CN(C)Cc2ccccc2)cc1 2356690658 FVUIHLYIFBWIKB-FSSWDIPSSA-N 443.613 2.816 0 1 IFAF CC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)N(CC)CC 27090753 HFYOGNGOLJYRDM-MOPGFXCFSA-N 433.549 2.660 0 1 IFAF COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OCCN4CCOCC4)cc3o2)cc1 40940368 ZSZWQKNERKRAOO-UHFFFAOYSA-N 427.453 2.894 0 1 IFAF CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(NS(C)(=O)=O)cc2)o1)C1CCCCC1 45259039 HCMPACJNNFMHLB-IBGZPJMESA-N 433.530 2.743 0 1 IFAF Cc1[nH]c2ccccc2c1C(=O)c1nn(-c2ccccc2)nc1NC(=O)c1cn[nH]c1N 71316092 WTOLRSWAPPMNEG-UHFFFAOYSA-N 426.440 2.846 0 1 IFAF O=C(c1ccc(Nc2nc(C3CC3)cn3c(-c4cn[nH]c4)cnc23)c(F)c1)N1CCNCC1 72122729 ZEZGZTLWRQKVFN-UHFFFAOYSA-N 446.490 2.925 0 1 IFAF NC(=O)[C@H]1CCCN(c2ncc(C(=O)NCc3ccccc3)c(-c3ccc(F)cc3)n2)C1 82140936 IKVQQWKVJSTVTL-SFHVURJKSA-N 433.487 2.914 0 1 IFAF CO[C@H]1COCC[C@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Cl)cc3C2)C1 95594787 RSMJZHWPFORZOP-CSSXWCHRSA-N 433.980 2.962 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@@H]1C 95838353 GCEGHEORNIPRDN-PNLZDCPESA-N 440.544 2.699 0 1 IFAF COC(=O)C1=C(O)/C(=C\c2ccc(CNC(=O)C(=O)Nc3ccc(C)c(C)c3)o2)N=C1C 101901725 KVLMQDZZCMFHGR-VCHYOVAHSA-N 437.452 2.952 0 1 IFAF O=C(NC1(c2nccs2)COC1)c1ccc(Br)c(OCC(F)(F)F)n1 143466515 GHHITFGUMKLCRW-UHFFFAOYSA-N 438.225 2.897 0 1 IFAF CCCN(CC1CC1)c1cc(C(=O)Nc2ccc3nn(CC(=O)N(C)C)cc3c2)ncn1 167148370 CNMJBNLMQADREO-UHFFFAOYSA-N 435.532 2.793 0 1 IFAF C[C@H]1CO[C@@H](C(F)(F)F)CN1Cc1ccc2c(-c3cnn(C)c3)cc(C(N)=O)nc2c1 221623351 PNGXKFXLAGIZHQ-HXPMCKFVSA-N 433.434 2.886 0 1 IFAF C[C@H]1CNCCN1S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224777079 UJGKCRSGLVSQSQ-AWEZNQCLSA-N 427.505 2.514 0 1 IFAF O=C(c1ccc(N2C(=O)C=CC2=O)cc1)c1c(CO)oc2cc(Br)cnc12 587276638 PIPXZMXJTMLLLN-UHFFFAOYSA-N 427.210 2.743 0 1 IFAF O=C(c1ccn(Cn2cccn2)n1)n1nc(-c2ccccc2)c2cc(F)c(F)cc2c1=O 587656308 JKLZUYYBQBJWIZ-UHFFFAOYSA-N 432.390 2.929 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2cnn(C)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587762493 FPDSQHIRRXCYCD-DGIBIBHMSA-N 438.297 2.540 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn([C@]3(C)CCS(=O)(=O)C3)c2)N1 587843680 JMWWHLTWZLFCNT-CNOZUTPLSA-N 442.354 2.942 0 1 IFAF COCCN1CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)[C@H](C)C1 653670295 STVDXMOVKVJSHD-CYBMUJFWSA-N 434.491 2.757 0 1 IFAF O=C(O)C[C@H](NC(=O)Cn1cc(CCCNc2nc3ccccc3[nH]2)nn1)c1ccccc1 653707170 NQDFKJLCYZWUBF-FQEVSTJZSA-N 447.499 2.531 0 1 IFAF Cc1ccc([C@]2(c3ccc(C)nc3)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)c(C)c1 963213308 HEUXWBLJOYYCQK-AOJNWGRGSA-N 441.535 2.780 0 1 IFAF COc1cc(F)cc(OC2CN([C@@H](C)c3nc(O)c4cnn(C5CCOCC5)c4n3)C2)c1 1772615009 NRXLLBANOSDTGK-ZDUSSCGKSA-N 443.479 2.855 0 1 IFAF CCOC(=O)Nc1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)[nH]c1=N 1857558945 ITRIENVGDBVIID-UHFFFAOYSA-N 428.453 2.700 0 1 IFAF Cn1nc(C(C)(C)C)cc1C(=O)N1CCCC[C@@H]1c1cc(C(=O)N2CCOCC2)no1 61927512 PUEPRUULMINJND-MRXNPFEDSA-N 429.521 2.545 0 3 IFAF COc1cccc(CN2CCN3C=C(C(=O)Nc4ccc(NC(C)=O)cc4)OC3=NC2=O)c1 205227136 VRFQCHYHACACQB-UHFFFAOYSA-N 449.467 2.758 0 3 IFAF COc1ccccc1CNC(=O)[C@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1 768399 NFTWVSJYKCTIND-IFMALSPDSA-N 446.507 2.602 0 1 IFAF O=C(CN1CCCN(Cc2ccc(F)cc2)S1(=O)=O)NCc1ccccc1Cl 8594180 PUMFKRPGKFPNHL-UHFFFAOYSA-N 425.913 2.548 0 1 IFAF O=C(O)Cn1c(=O)c2cc(Cl)ccc2n(Cc2ccc(Br)cc2F)c1=O 13649867 QSTJBCAKTXXQKM-UHFFFAOYSA-N 441.640 2.851 0 1 IFAF CCCS(=O)(=O)c1cnc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N 27874409 KDOGJERAHGLYKR-UHFFFAOYSA-N 426.477 2.842 0 1 IFAF CCCN1COc2ccc3nc4c(cc3c2C1)Cn1c-4cc2c(c1=O)COC(=O)[C@]2(O)CC 40835178 SHVGODKUBFQSKG-VWLOTQADSA-N 447.491 2.642 0 1 IFAF O=C(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)[C@H](O)c1ccccc1 43021808 JRGYLOCJPAITNI-LADGPHEKSA-N 436.508 2.636 0 1 IFAF C[C@@H]1CNc2c(NC(=O)c3ccncc3)c(=O)n(Cc3cccc4ccccc34)c(=O)n21 82212323 AJSNZLMHCRCXDD-OAHLLOKOSA-N 427.464 2.845 0 1 IFAF C=CC(=O)N[C@@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)C1 95572478 RUXONRXGJGKSCU-LJQANCHMSA-N 443.525 2.891 0 1 IFAF CC(C)(C)[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2[C@@H](O)CO)N1C(=O)CCCc1ccccc1 95920963 JCVMLVYNFGCSKG-MYGLTJDJSA-N 430.589 2.759 0 1 IFAF in-vitro C[C@@H]1CC(=O)[C@H](O)[C@@]2(O)C[C@@]3(C)C4=CC[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46[C@@H](O)C[C@]3(C)[C@@H]12 255249814 NYANQAGYZSJBHG-JSSGKNCZSA-N 444.612 2.988 0 1 IFAF C[C@@]1(F)CCN(c2nc(-c3cnc(N)c(OC(F)F)c3)cc(N3C[C@@H]4C[C@H]3CO4)n2)C1 653664361 KFPXMNAVNHHASM-KQHSUYLTSA-N 436.438 2.638 0 1 IFAF CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@]1(c1cccnc1)[C@H]1CCNC1 963135177 DGYOGJQXQSGBQM-HTZUNMPGSA-N 430.530 2.638 0 1 IFAF O=C1NC(=O)[C@@]2(CCCc3ccccc32)N1S(=O)(=O)c1ccc(Br)cc1 1857613737 PLHRUKZORBTXRB-SFHVURJKSA-N 435.299 2.921 0 1 IFAF O=C(O)COc1ccc(NC(=O)c2nnc(C(=O)Nc3ccc(F)cc3F)s2)cc1 1857639425 MIBKQEFORQIZGV-UHFFFAOYSA-N 434.380 2.784 0 1 IFAF C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CCCCC4)cc3)n2)C1 1857765953 SOHHRLZEAIOYKA-SFHVURJKSA-N 434.544 2.795 0 1 IFAF COCC(=O)N[C@@H]1CC(C)(C)[C@@H]2C[C@](C)(O)CC[C@@]21CCC(=O)NCc1cccnc1 2356843494 NMJYXIZPSHPMDK-LUZMIZLMSA-N 431.577 2.577 0 1 IFAF Cc1cc2ncc(C(N)=O)c(Nc3ccc(N4CCOCC4)cc3)c2cc1S(C)(=O)=O 45167812 AVFSYGZWWOEIDA-UHFFFAOYSA-N 440.525 2.626 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CC1)[C@H](C)CO2 95679636 WBTZDXVQGRMGSH-ZOCZFRKYSA-N 445.560 2.778 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95859332 KNOZLDDBSFHVTH-VFCRVFHLSA-N 444.507 2.909 0 1 IFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@@H](CC(=O)NC3CCCCC3)O[C@@H]1CO2 95889520 SDFDDXJULRMKKP-RCZSKKKRSA-N 443.544 2.865 0 1 IFAF COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1ccccc1 100406129 GTKIJKRXGXRCQI-KNKQGSTJSA-N 442.537 2.755 0 1 IFAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)[C@H]1CC1(F)F 116880362 YFHWGBZGWDWNRV-ZIFCJYIRSA-N 434.531 2.859 0 1 IFAF C/C1=C\C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\CC1)O[C@@](O)([C@@H]1CSC(=O)N1CO)C2 169291171 OFLWPNGXBLYXIX-PQXXYROBSA-N 425.547 2.966 0 1 IFAF O=c1n(CCCNC2CCN(Cc3ccccc3)CC2)c(O)c2n1Cc1ccccc1C2 169718934 AFPBTXNPBLFZEL-UHFFFAOYSA-N 432.568 2.952 0 1 IFAF O=C(c1cccc(Cl)c1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-n2nccn2)c1 222088537 IGNKAYVYFKMOBL-GOSISDBHSA-N 449.902 2.585 0 1 IFAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccc(N(C)C)cc2)=NO[C@@H]1c1ccc(OC)cc1OC 299884890 UQEQQXYUZUCICM-AMHTUMDSSA-N 441.528 2.749 0 1 IFAF C[C@@]1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)C1=O 473084283 GEPQSAHBZMDGIE-QHCPKHFHSA-N 425.916 2.705 0 1 IFAF C[C@H]1CCC[C@H](C)N1CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2 9405586 YECFQZNSIJJMLW-HOTGVXAUSA-N 430.574 2.757 0 1 IFAF COC(=O)c1ccc([C@@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(C4CC4)CC(=O)N32)cc1 15956263 FMGUJKLXQXGZDI-NFBKMPQASA-N 429.476 2.802 0 1 IFAF biogenic Nc1nc2c(cnn2CCN2CCc3ncc(C4CC4)cc3C2)c2nc(-c3ccco3)nn12 38460716 RBQLDUMEVCNBFA-UHFFFAOYSA-N 441.499 2.647 0 1 IFAF CCCC(=O)c1c(O)c(C)c(O)c(C[C@H]2C(=O)[C@H](C(=O)CC)C(=O)C(C)(C)C2=O)c1O 40568791 YEVLHTFPUACDLE-LRDDRELGSA-N 432.469 2.596 0 1 IFAF Cn1cc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2cccc(F)c2)[C@H](N)CC3)cn1 88260849 XZGNTSNNIOOGQW-FGZHOGPDSA-N 428.533 2.638 0 1 IFAF COC[C@@H](O)Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1 95577650 HBFIQYJFDZYJOK-HNNXBMFYSA-N 426.864 2.506 0 1 IFAF O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1 95605189 JTIOTWTUDVMQPE-UFYCRDLUSA-N 446.935 2.514 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95818802 UULCDSMPFJBLQO-DRSNIGMVSA-N 446.592 2.509 0 1 IFAF COc1cc(NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Nc2cn(C(N)=O)c3ccccc23)ccn1 148292730 RMQTVQNROBBSRJ-PXAZEXFGSA-N 440.435 2.555 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C=C[C@H]54)[C@H]3C2=O)CC1 253674422 SPQLZFKUEFXYHP-OGGCUATRSA-N 447.579 2.817 0 1 IFAF Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3cccc(S(N)(=O)=O)c3[nH]2)cc1 586949959 JIPZSJZZPZRZJW-UHFFFAOYSA-N 442.522 2.987 0 1 IFAF CCOC(=O)C(=O)NC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587569942 HLLQLTYNKAIDFU-CJFMBICVSA-N 447.443 2.929 0 1 IFAF COC(=O)Cc1c(C(=O)OC)c(OC)n(-c2cnc(Cc3ccc(F)cc3)nc2)c1OC 587946499 WEQAKGMZFQOANV-UHFFFAOYSA-N 443.431 2.517 0 1 IFAF COc1cccc2c3c(cnc12)CCN[C@@]31CC(=O)N(c2ccccc2C)N=C1C(=O)O 963059904 VTUSIHZFLXEEEI-DEOSSOPVSA-N 430.464 2.770 0 1 IFAF Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)[C@H](c3ccc(F)cc3)C2)cn1 1772622152 NGZWEYLMBBEQIL-NRFANRHFSA-N 431.533 2.744 0 1 IFAF O=C1C(=O)N(CCCn2cc(COc3cc(=O)oc4ccccc34)nn2)c2ccc(F)cc21 1772626874 RADMRFRIOJRDJF-UHFFFAOYSA-N 448.410 2.722 0 1 IFAF COC(=O)[C@@H]1C[C@@H](O)CN1[C@@]1(c2ccccc2)C(=O)Nc2ccc(-c3c(C)noc3C)cc21 1772631510 XOSFYAIGUFOSNU-DHTSOJEISA-N 447.491 2.762 0 1 IFAF Cc1nc2n(c(=O)c1CCN1CCN(c3nsc4ccccc34)CC1)CCC[C@@]2(C)O 1772642843 LSFPMDOETYIHLK-HSZRJFAPSA-N 439.585 2.527 0 1 IFAF CC(C)=CC[C@@H](O)[C@H](C)CCOc1ccc(CCNC(=O)C=CS(C)(=O)=O)cc1O 2356419890 IEWVIPWDRYCORF-IEBWSBKVSA-N 439.574 2.731 0 1 IFAF CNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 28524002 ZVDXMVLKAYBGOS-XKPYABRMSA-N 447.484 2.793 0 1 IFAF O=C(Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H]1CCCC[C@H]1N2)c1ccncc1 82206067 ZBILJYDCUKZVLJ-QZTJIDSGSA-N 435.459 2.754 0 1 IFAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCCCN2)sc1CO 84757983 PLCPYCCXJPMGGA-ZBFHGGJFSA-N 440.928 2.674 0 1 IFAF CC(=O)N1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)Nc1ccccc1 95881228 XKIWMGSPUFSBPU-IQFVJIFQSA-N 443.503 2.664 0 1 IFAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc2n1Cc1cccnc1 100061639 GNQFTRUCZXVNPH-UHFFFAOYSA-N 432.461 2.711 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCC)[C@@H]2N1Cc1cccc(Cl)c1 100143296 MZSYIDBVYNJBAP-RQLQXGOQSA-N 441.959 2.835 0 1 IFAF O=C1OC(c2ccc(Br)cc2)=N/C1=C\N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2 100541143 PVOKFBKEUAOBAN-NGIQAFILSA-N 440.297 2.875 0 1 IFAF C[C@]12CC[C@@H](OC=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@@]12O 118937568 AISBGAJDNGFBRL-BQKNFVJHSA-N 446.540 2.937 0 1 IFAF Cc1nc(F)ccc1-c1ccc2c(N3CCOC[C@@H]3C)nc(N3CCOC[C@@H]3C)nc2n1 139428659 WASCIAWNEGDJLD-GJZGRUSLSA-N 438.507 2.985 0 1 IFAF CN1CCC[C@@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@@H]4SC=CN34)c3cccnc32)C1 169362182 AGURDUIHGPJRCR-XIKOKIGWSA-N 437.978 2.849 0 1 IFAF Cc1nc(-c2ccccc2F)c2c(N3CCc4nc(C5CC5)n(C)c(=O)c4C3)ncnn12 169711773 FZIWJOKCRNFORO-UHFFFAOYSA-N 431.475 2.773 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cnc3c(c1)c(C)nn3[C@H]1CCS(=O)(=O)C1)O2 587409831 JQCZIBLCDHBEKY-IFXJQAMLSA-N 426.498 2.696 0 1 IFAF C[C@]1(Cc2nsc(NC(=O)c3ccccc3)n2)N[C@H](C(=O)O)Cc2cccc(F)c21 962923359 QPPSCEVGYKAAGU-YCRPNKLZSA-N 426.473 2.986 0 1 IFAF CN(C)CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(C(F)(F)F)cc1 2356298205 BERWMUIAUWHFLU-NSHGMRRFSA-N 426.527 2.639 0 1 IFAF COc1cc([C@@H]2OC[C@@H]3[C@@H](c4ccc(OS(=O)(=O)O)c(OC)c4)OC[C@H]23)ccc1O 2356330024 ODEQQZORHQBZKE-WZBLMQSHSA-N 438.454 2.666 0 1 IFAF CCOC(=O)C1=CC(=CCn2ccnc2)c2c(cc3c(c2OC)C[C@H](C(C)(C)O)O3)O1 2356663059 RORQQMOCYQXOLU-LJQANCHMSA-N 426.469 2.889 0 1 IFAF CC(C)CCN1C(=O)COc2ccccc2[C@H]1c1nnnn1-c1ccc2c(c1)OCCO2 203465641 IGFVUOSIOMCIFH-QFIPXVFZSA-N 435.484 2.790 0 3 IFAF Cc1nc(N2CCC[C@@H]2C(=O)NCc2cccc(F)c2)nc2cc(S(C)(=O)=O)ccc12 12039717 UDSAKWPETRLMQK-HXUWFJFHSA-N 442.516 2.766 0 1 IFAF COC(=O)c1cccnc1N1CCN(CCCCN2C(=O)SC3(CCCC3)C2=O)CC1 27709218 MZCOGVHKALYHMZ-UHFFFAOYSA-N 446.573 2.779 0 1 IFAF CC[C@]1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2COC(C)=O 29126832 QWAQGAAYBRJCHK-DEOSSOPVSA-N 434.448 2.533 0 1 IFAF CCOC(=O)[C@H](CCc1ccccc1)N[C@@H]1CSc2ccccc2N(CC(=O)O)C1=O 39627924 JHCMSDHPXGWVKN-ZWKOTPCHSA-N 442.537 2.733 0 1 IFAF CCc1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)OC[C@H]2CCCN2C)cs1 82074661 IXPVZJDYDFACKM-MSOLQXFVSA-N 431.558 2.658 0 1 IFAF COC(=O)N(C)c1c(N)nc(-c2nn(Cc3sccc3F)c3ncccc23)nc1N 167949555 NKOFXISFDDNOMA-UHFFFAOYSA-N 428.453 2.504 0 1 IFAF NC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CC4)cc3)c3c(Cl)cccc32)[C@H](O)[C@@H](O)[C@@H]1O 218999926 SWJOEFJDQJHSFK-PFKOEMKTSA-N 442.943 2.702 0 1 IFAF COC[C@H](C)Oc1ccc2[nH]nc(-c3cc(N4CCC5(CC4)CNC(=O)C5)ncn3)c2c1 221105011 SGNYUPSLEZEVOX-HNNXBMFYSA-N 436.516 2.540 0 1 IFAF O[C@@H]1CN[C@@H](CNc2ccc(Cl)c(-c3ccnc4[nH]c(C5CCNCC5)cc34)n2)C1 226085268 JRLVVHBERLJGMR-CABCVRRESA-N 426.952 2.880 0 1 IFAF C[C@H](CNC(=O)c1ccc(F)c(F)c1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 299823469 DSGRPFMAVURMAX-MRXNPFEDSA-N 428.483 2.512 0 1 IFAF CC(C)C[C@@H]1C(=O)N([C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(=O)[C@H]1c1ccc(O)cc1 473198698 VBEJBTCSXMXZFG-QZHFEQFPSA-N 432.517 2.511 0 1 IFAF C[C@@]1(c2ccc(NS(C)(=O)=O)cc2)c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962626537 BQDDNIZEUCQJNY-DHIUTWEWSA-N 439.537 2.968 0 1 IFAF O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3ccccc3)(c3cc(F)cc(F)c3)N2C(=O)[C@@H]2CCCN12 963211100 AJCZCHVLVQBUQM-MZLICYQSSA-N 434.446 2.738 0 1 IFAF O=c1n(Cc2ccc(Cl)cc2)c2sc3c(c2c2ncnn12)CCN(C1COC1)C3 1772619730 YNHRARXBLWKRFA-UHFFFAOYSA-N 427.917 2.564 0 1 IFAF Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCC[C@H]4O)nc4c3ccn4C)cn2)n1 1857768347 HIHWXWHTEXXRNE-IFMALSPDSA-N 430.512 2.603 0 1 IFAF CCc1nnc(NC(=O)C2CCC(CNc3c(N4CCC(C)CC4)c(=O)c3=O)CC2)s1 9407275 ITMYRNBODZDYIF-UHFFFAOYSA-N 445.589 2.790 0 3 IFAF CN(C[C@H]1Cc2ccccc2O1)C(=O)CC[C@@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1 14990619 UJTKAEWHGVBBDE-KBMIEXCESA-N 436.508 2.849 0 1 IFAF CC(C)NC(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc2ccccc2c1 27865295 BWUYRIOKOVJIHN-QFIPXVFZSA-N 425.554 2.713 0 1 IFAF CN(C(=O)OC(C)(C)C)[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O 29402541 PMOSFSDURALSCQ-WOJBJXKFSA-N 425.529 2.677 0 1 IFAF O=C(COc1ccc(OCCNC[C@H](O)COc2ccccc2)cc1)NC1CCCC1 29463947 XLALRVBCWJMVFW-FQEVSTJZSA-N 428.529 2.533 0 1 IFAF COC(=O)[C@@H]1C[C@H](NC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 35818980 WBBOTIMHGGUERU-AGQYDFLVSA-N 431.485 2.573 0 1 IFAF COc1cccc(OC)c1CNc1ncc(C(=O)NCCNC(C)=O)c(-c2ccccc2)n1 82133875 YCLVQWADNSAOAL-UHFFFAOYSA-N 449.511 2.639 0 1 IFAF O=C(Nc1c2n(c(=O)n(Cc3ccsc3)c1=O)[C@@H](c1ccccc1)CN2)c1ccco1 82224495 JDTOORPJKJIUGK-MRXNPFEDSA-N 434.477 2.980 0 1 IFAF O=C(O)CCC1CCN(c2cccc(C(=O)NC3[C@H]4CC5C[C@H]3CC(O)(C5)C4)n2)CC1 168899442 XTAXKMHLGDIQLA-CUAKFFPHSA-N 427.545 2.832 0 1 IFAF CNCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(CCO)c3)nc2c1 204154113 CQDXYQFRLSRPQH-UHFFFAOYSA-N 448.527 2.860 0 1 IFAF C[C@@H]1CC(=O)Nc2c(CCN3CCN(C4=N[S@](=O)c5ccccc54)CC3)cc(F)cc21 261121945 JRHZMBFEPWEZFP-LHEBDHONSA-N 440.544 2.915 0 1 IFAF C[C@@H](F)[C@H](N)c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587125621 SURULFVCSLTUQE-ZHRRBRCNSA-N 438.551 2.963 0 1 IFAF CCN(CC)c1ccc(-c2nn(C(=O)CN3CCOCC3)c(=O)c3ccccc23)c(O)c1 587666398 ATDOUTFWFFKXQH-UHFFFAOYSA-N 436.512 2.588 0 1 IFAF O=C(O)CNC(=O)[C@H]1CS[C@H](c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)N1 1772601268 FGOUKGYRKDDNNS-CXAGYDPISA-N 427.404 2.797 0 1 IFAF CS(=O)(=O)c1cccc(-c2ccc3ncc(-c4cccc(S(C)(=O)=O)c4)n3n2)c1 1857603551 IDQAYHZHZILNNG-UHFFFAOYSA-N 427.507 2.870 0 1 IFAF CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F 575632 RNTCGLUWIFRHHC-STQMWFEESA-N 429.398 2.999 0 1 IFAF CSCC(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@H]2C1 5396554 HPIZLAXZBGAKGU-GOSISDBHSA-N 429.929 2.975 0 1 IFAF biogenic COc1cc(C)c2c(c1C)Oc1c(c(COC(C)=O)c(O)c3c1[C@H](O)OC3=O)OC2=O 14514377 SRDNMEWJNORVFP-OAQYLSRUSA-N 430.365 2.567 0 1 IFAF biogenic COc1cc(C[C@@H]2CO[C@H](c3cc(OC)c4c(c3)OCO4)[C@@H]2CO)cc(OC)c1OC 15271166 MYTSWJPGENHNDP-WHSLLNHNSA-N 432.469 2.988 0 1 IFAF biogenic CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@H](C)N2CCOCC2)C3)s1 20109533 CBEMCKKWNKOGTB-GUYCJALGSA-N 432.517 2.897 0 1 IFAF COc1cc(N)c(Br)cc1C(=O)NC[C@@H]1CN(Cc2ccccc2)CCO1 29213031 PJQUWSVFXOLCMD-OAHLLOKOSA-N 434.334 2.671 0 1 IFAF COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCNCC3)c2)cc1OC 45390367 ULXYUIOTBNWJFH-UHFFFAOYSA-N 425.529 2.753 0 1 IFAF COC(=O)NCCNc1nc(-c2cccnc2)nc2c1CN(C(=O)Nc1ccccc1)CC2 169701441 APAVAGUBUSISEU-UHFFFAOYSA-N 447.499 2.897 0 1 IFAF CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@H]4NC[C@@H](O)CO)no2)cc1C#N 198843599 BSLMIIQJFVWIDM-DYESRHJHSA-N 434.496 2.993 0 1 IFAF Cn1c(=O)c2c(-c3cccc(C#N)c3)n3c(c2n(C)c1=O)[C@@H](c1ccc(Cl)o1)NCC3 209531584 IQOHEKUCKAGGKV-QGZVFWFLSA-N 435.871 2.516 0 1 IFAF Cc1cc(-c2noc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)ccc1F 221669466 DBIUWIKBQRDZEO-YWPYICTPSA-N 428.424 2.853 0 1 IFAF COC(=O)C1=C2Nc3cc(OC)ccc3[C@]23CCN2CCC[C@]([C@@H](C)OC(C)=O)(C1)[C@@H]23 238740154 WQLDCBFCPROBTH-VBLLFZBCSA-N 426.513 2.995 0 1 IFAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cc5ccn(C(F)F)n5)cc4)c12)COC3 1857562616 GOWBYZFATVSDPD-UHFFFAOYSA-N 425.399 2.636 0 1 IFAF COc1cc([C@H]2C(=O)NC(=O)N2c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC 1857762230 RKBKIOHJFORDEO-KRWDZBQOSA-N 432.429 2.536 0 1 IFAF CC(=O)O[C@]1(C)CC[C@H](O)[C@](C)(O)C[C@H]2O[C@H]1[C@@H]1[C@H](C(C)C)CC[C@@](C)(OC(C)=O)[C@@H]21 2356578888 KHUQOYYLDDDPIZ-DZLXLGKJSA-N 440.577 2.992 0 1 IFAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)CCN1C(=O)Cc1cc(F)ccc1F 61905307 SJSWNVPWUFTEMW-LJQANCHMSA-N 442.871 2.657 0 3 IFAF NC(=O)c1cn([C@@H](CO)CCn2ccc3ccc(NC(=O)NCc4ccccc4)cc32)cn1 12502694 KCCUBLLGAMGDJL-HXUWFJFHSA-N 446.511 2.882 0 1 IFAF in-vivo CC(C)[C@@H]1NC(=O)[C@@H]([N+](=O)[O-])Cc2cn(c3ccccc23)C(=O)c2ccccc2NC1=O 14682442 CHXSSXCFGPZMCJ-PMACEKPBSA-N 434.452 2.611 0 1 IFAF biogenic CC[C@@H]1CCCNC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](NC)[C@H]2O)CC[C@@H](C)CCC1 28965827 WZHRZOAOWSWFFT-BECPPMHXSA-N 442.641 2.585 0 1 IFAF CC1=CC(=O)O[C@@H]1[C@@H](O)/C=C(\C)CC[C@@H]1[C@@]2(C)CCC[C@@](C)(CO)[C@@H]2[C@@H](O)C[C@@]1(C)O 40939626 LHZPUIQNSMLVPM-URISLNGFSA-N 436.589 2.882 0 1 IFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1cccc2ccccc12)C(C)C)C(C)C 64736959 ZLKBWOYLJUESSU-NDXORKPFSA-N 426.561 2.668 0 1 IFAF COc1cc2ncnc(Oc3cnn(CC(=O)Nc4ccc(N(C)C)cn4)c3)c2cc1OC 73222113 DYSDUQPAIATDAA-UHFFFAOYSA-N 449.471 2.736 0 1 IFAF COc1cccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1 95795218 REQXYHQUJXPQQP-ARNLJNQMSA-N 443.503 2.569 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)NCC31CN(C(=O)Nc2ccc(F)cc2F)C1 95865154 HYRFXBOBNLPXSI-SFHVURJKSA-N 442.466 2.887 0 1 IFAF COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(OCC(=O)N2CCCCC2)c1 103201935 ZUUZXQDDVIFPLG-UHFFFAOYSA-N 442.512 2.659 0 1 IFAF Cc1c(Cc2cccc(NS(N)(=O)=O)c2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12 103251004 WECQTIGBRIQMEY-UHFFFAOYSA-N 449.460 2.507 0 1 IFAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587345402 PCEACFRPZXJSNB-WCAVRKLYSA-N 427.428 2.670 0 1 IFAF CC(C)(C)OC(=O)N1CC[C@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)[C@@H]([C@H]2CCOC2)C1 962924535 SWSWJDLFKKIKDQ-FIEAQMJYSA-N 434.508 2.913 0 1 IFAF Nc1ccc2c(c1)C(=O)c1ccc(N)cc1[C@@]21N[C@@H](C(=O)O)Cc2c1cnc1ccccc21 963233772 QDVAQGIPTZPCTK-BVAGGSTKSA-N 436.471 2.834 0 1 IFAF C=CC(=O)N1CCN(c2ccc(C)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1 1857546722 PUJSCTGTZISDHZ-UHFFFAOYSA-N 440.503 2.878 0 1 IFAF C[C@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@H]1C(=O)c1c(O)ncc([C@]2(O)CCC(=O)C[C@H]2O)c1O 2356400745 JBHMFFSKSHTICZ-GHVLJXFFSA-N 429.513 2.852 0 1 IFAF CN(CCCNC(=O)CN1C(=O)CC(C)(C)S(=O)(=O)c2ccccc21)C1CCCCC1 4101458 RWXATBCKNKYLLT-UHFFFAOYSA-N 449.617 2.746 0 3 IFAF CCNC(=O)c1cc2c(c(-c3cccc(-c4cncnc4)c3)n1)[C@H](CCO)N(C(C)=O)C2 95599595 KYUSNWFIEQEQHP-NRFANRHFSA-N 431.496 2.741 0 3 IFAF COC(=O)c1c(C(=O)Cc2cc3c(cc2CCN(C)C)OCO3)ccc(OC)c1OC 1563223 BVNJWCFAMUHSNK-UHFFFAOYSA-N 429.469 2.749 0 1 IFAF biogenic CCCCc1cc2c(cn1)=C(OC(=O)c1ccc(Cl)nc1)[C@@](C)(OC(=O)CC)C(=O)C=2 13817885 IPPVJLGZHOTZDK-QHCPKHFHSA-N 442.899 2.513 0 1 IFAF CCCN1C(=O)[C@@H](NC(=O)Nc2cccc(C)c2)N=C(N2CCN(C)CC2)c2ccccc21 26822606 HIDXDIXMVZDVNO-JOCHJYFZSA-N 448.571 2.893 0 1 IFAF C[C@H]1CC(=O)Nc2c(CCN3CCN(C4=NS(=O)c5ccccc54)CC3)cc(F)cc21 28527338 JRHZMBFEPWEZFP-NENZQZOMSA-N 440.544 2.915 0 1 IFAF CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)cn2)CC1 45484350 WZXCTBCNPJNABZ-STZFKDTASA-N 429.480 2.816 0 1 IFAF NC(=O)c1c(NC(=O)Cn2cc(CNC3CC3)c(C(F)(F)F)n2)sc2c1CCCC2 64549153 JGHBPNBQOJRAQU-UHFFFAOYSA-N 441.479 2.832 0 1 IFAF COc1cc(-c2nc(N3CCOCC3)cc(C3(S(C)(=O)=O)CC3)n2)c2cc[nH]c2c1 95585267 IORLBXCLALTTBB-UHFFFAOYSA-N 428.514 2.504 0 1 IFAF O=C(Cc1ccccn1)N1CCCCN2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@H]2C1 95875193 HHLDRMSRJWVWNH-KCZVDYSFSA-N 444.373 2.838 0 1 IFAF C[C@@H]1CN(Cc2c[nH]nc2-c2cc(C(N)=O)c[nH]2)CCN1c1ccc(C(F)(F)F)cn1 115169034 VXRJXALRGFYVGN-GFCCVEGCSA-N 433.438 2.628 0 1 IFAF N#Cc1ccc(-c2nc(NCCNc3ccc([N+](=O)[O-])c(N)n3)ncc2-c2ncc[nH]2)cc1 146257701 GIHBYVIOLKYZCT-UHFFFAOYSA-N 442.443 2.815 0 1 IFAF COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cc3ccc(F)cc3)cc21 221250323 YLDGFNCVGFINFZ-DYESRHJHSA-N 440.563 2.744 0 1 IFAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cccc(OCc4ccccc4)c3[nH]2)c1 586936653 SWVIMHZPJKGIHK-UHFFFAOYSA-N 436.493 2.573 0 1 IFAF Cc1cnc2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc2c1 586944838 XVRBLXIQNIOMTP-UHFFFAOYSA-N 447.948 2.878 0 1 IFAF NS(=O)(=O)c1cccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c12 587018888 BWNOWAQOBIJHGE-UHFFFAOYSA-N 428.499 2.902 0 1 IFAF NS(=O)(=O)c1ccc2nc(Cc3csc(NC(=O)Nc4ccccc4)n3)[nH]c2c1 587019679 UEBDMCATPPYAON-UHFFFAOYSA-N 428.499 2.902 0 1 IFAF CCCc1c(O)ccc2c1O[C@@](C)(Cn1nnc(C(=O)OCC)c1C(=O)OCC)CC2=O 587480874 WSIKCNHENKGLKL-JOCHJYFZSA-N 445.472 2.714 0 1 IFAF COc1ccc2c(c1OC)[C@](C)(c1cc(C(=O)O)no1)N(C(=O)c1ccccc1N)CC2 963157265 JUXLILMYHQKOJN-QHCPKHFHSA-N 437.452 2.934 0 1 IFAF O=C1N[C@H](C2CCCC2)n2c1c1c(c(O)c2=O)C(=O)N(Cc2ccc(F)c(Cl)c2)CC1 1772631881 HDUXTIIKGQRYSH-IBGZPJMESA-N 445.878 2.977 0 1 IFAF CS(=O)(=O)N1CCC([C@@H](O)c2cncnc2Nc2ccc(C(F)(F)F)cc2)CC1 1772643455 WCOMYJCAEUEHRN-MRXNPFEDSA-N 430.452 2.944 0 1 IFAF O=S(=O)(Nc1ccc(-c2cn(-c3ccccc3Cl)nn2)cc1)c1cnc(O)nc1O 1857619597 GLSXGMLRVALDLI-UHFFFAOYSA-N 444.860 2.590 0 1 IFAF CCN1C(=O)c2cccc3c(S(=O)(=O)N[C@@H](Cc4ccccc4)C(=O)OC)ccc1c23 1857745123 YZAOKOIAOKVDTJ-SFHVURJKSA-N 438.505 2.883 0 1 IFAF COc1cc2c(cc1OC)[C@H](C(=O)N1CCOCC1)[C@@H](c1ccccc1F)N(C)C2=O 4799340 GVAAPAKRNCCNCB-LEWJYISDSA-N 428.460 2.612 0 1 IFAF COc1ccc([C@@H]2C(C(=O)O)=C(COC(C)=O)Oc3cc4c(cc32)OCO4)c(OC)c1 5809268 JXWOGGXSDWPUSV-FQEVSTJZSA-N 428.393 2.859 0 1 IFAF Cc1nnsc1C(=O)N[C@H]1CCN2C(=O)N(c3cccc(C(F)(F)F)c3)C(=O)[C@@H]2C1 8295006 BJKLBNMMOXJNDQ-AAEUAGOBSA-N 439.419 2.595 0 1 IFAF biogenic Cc1ccc(S(=O)(=O)N2CCc3nc(O)n4nc(-c5ccccc5F)nc4c3C2)cc1 13824544 MVJARNKALYGNNL-UHFFFAOYSA-N 439.472 2.691 0 1 IFAF Cc1nc2c(C(=O)NCCCN3CCOCC3)cnn2c(C)c1Cc1ccc(F)cc1 20681360 ZXPOZFICJRNBAF-UHFFFAOYSA-N 425.508 2.528 0 1 IFAF CCOC(=O)N1CC[C@H]2c3c(nc(-c4cc(OC)c(OC)c(OC)c4)[nH]c3=O)S[C@H]2C1 28524612 DURZBFLPZLXKKW-DOMZBBRYSA-N 447.513 2.883 0 1 IFAF COc1ccc2c(c1)c(C1=C(n3ccc4ncccc43)C(=O)NC1=O)cn2CCCN(C)C 43019216 DKJFSSUSCIZOMS-UHFFFAOYSA-N 443.507 2.976 0 1 IFAF CC(=O)NCCNC(=O)c1cnc(NCCc2cccc(F)c2)nc1-c1ccccc1F 82160033 WXSHPDVSUGHULJ-UHFFFAOYSA-N 439.466 2.942 0 1 IFAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@H]2CCCCN2)sc1CCO 84757168 CXKXTRRHRJSSBG-WBVHZDCISA-N 436.965 2.578 0 1 IFAF O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@H]1O2 95899376 DGKFIUXFKPBMPY-GOSIJUEPSA-N 428.529 2.869 0 1 IFAF O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO 95904196 XNKHEMRHYIMIKZ-UEXGIBASSA-N 447.532 2.532 0 1 IFAF CON(C)C(=O)c1sccc1S(=O)(=O)N1c2cc(Cl)ccc2NC(=O)[C@H]1C 103298551 YXRINLMJOUXGHC-SECBINFHSA-N 429.907 2.571 0 1 IFAF CCCNc1c(N[C@@H](Cc2ccc(-c3c(OC)cccc3OC)cc2)C(=O)O)c(=O)c1=O 135751125 SRFJOMYUZXXQIP-INIZCTEOSA-N 438.480 2.897 0 1 IFAF CN(C)C(=O)c1ccc(-c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)cc1 140128246 MHRSBAYVRXTKRF-UHFFFAOYSA-N 426.480 2.961 0 1 IFAF Cc1csc2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc(N)c12 148787073 LSRYXWRLTUFERQ-OAHLLOKOSA-N 448.556 2.904 0 1 IFAF c1ccc(CNc2nccc(-c3cnc4c(NCCN5CCOCC5)nccn34)n2)cc1 169701254 WODIQRLJHNQGPJ-UHFFFAOYSA-N 430.516 2.543 0 1 IFAF O=C1CCCC=CC[C@@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N2CCC[C@H]2CO1 254005584 HPBDTHQQVNSAAJ-VXKWHMMOSA-N 442.556 2.678 0 1 IFAF CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(C(=O)O)cc(Br)cc3[nH]2)c1 586936845 ARUDZPWPRKPRHV-UHFFFAOYSA-N 427.280 2.705 0 1 IFAF O=S(=O)(N[C@H](c1ccccc1)c1nc2c(O)nc(S)nc2[nH]1)c1ccc(F)cc1 587171178 LSCNLIOIMOEDJB-CYBMUJFWSA-N 431.474 2.554 0 1 IFAF CC(=O)Nc1cccc2c1c([C@]1(C)NCCc3ccc(C(=O)N(C)C)cc31)cn2CC(=O)O 962922760 HJXTTWGYPJTFIX-RUZDIDTESA-N 448.523 2.795 0 1 IFAF O=C(c1ccc(-c2nc3cc(Cl)ccc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1 1857612991 RDTFIRXDJIMLTB-UHFFFAOYSA-N 425.872 2.958 0 1 IFAF OC[C@@H]1[C@H](O)C[C@@H](NC2Cc3ccccc3C2)[C@@H]1Cc1ccnc(COc2ccccc2)n1 2356307100 XFTRYQDMNIOXSI-XDZVQPMWSA-N 445.563 2.713 0 1 IFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccn3)[C@H](O)[C@H]2[C@H]1C 2356319950 WFZNLLDUSYTMNI-LZEUFUFOSA-N 445.604 2.679 0 1 IFAF O=c1c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1 4238487 FFHFOLPQDRCDSM-UHFFFAOYSA-N 440.551 2.624 0 1 IFAF O=C(Nc1nc2ccc(Cl)cc2s1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 9693203 DHKFWDLTMFZXOQ-SNVBAGLBSA-N 425.923 2.712 0 1 IFAF COc1cc2nc(N3CCN(C(=O)[C@@H]4C[C@H]4c4ccccc4)CC3)nc(N)c2cc1OC 25963176 QSRCXSDOJVDQBI-DLBZAZTESA-N 433.512 2.682 0 1 IFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCN1CCCC1 27994991 VCQZVCUSPDDPJL-SANMLTNESA-N 445.519 2.718 0 1 IFAF CC(=O)O[C@H]1C[C@@H](C(=O)N(C)C)[C@]2(C)CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 40567162 SCFOTQFUDWXWNV-JJKFDYOMSA-N 445.512 2.915 0 1 IFAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(CCCOC)C(=S)NC)CC(C)(C)O2 82171864 VBPPVKXWWZFPMB-AEFFLSMTSA-N 437.606 2.632 0 1 IFAF CNC[C@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95846136 RKVKDUWOYQBGEN-JXXFODFXSA-N 426.517 2.770 0 1 IFAF Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccc(F)cc2)[C@H](N)CC3)c1 142889706 CMGYRYFOUICACH-LEWJYISDSA-N 428.533 2.638 0 1 IFAF Ic1ccc(CN[C@H]2[C@@H]3[C@@H]4[C@@H]5C[C@@H]3[C@H]3[C@@H]2[C@@H]([C@H]53)C42OCCO2)cc1 195325873 RWAPBWHKJIEQJV-ZSOARRGESA-N 435.305 2.880 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(C=C(c3nn[nH]n3)Oc3c(N)cccc32)N1 587791106 FGMBHWYQGDKUHB-HOGDKLEQSA-N 443.280 2.895 0 1 IFAF COCCN1CCN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)C[C@@H]1C 653684997 DTEGZFXHGOLDKD-ZDUSSCGKSA-N 434.491 2.757 0 1 IFAF CC(=O)N(C)[C@H](C)[C@@]1(c2ccc3c(c2)OCO3)N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963239163 ZZGFFOKKNCFRHF-XILATRJDSA-N 447.491 2.673 0 1 IFAF COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CCC(=O)[C@H]1CC=CCCOC(C)=O 2356390556 HAJLPDSRAPSTLY-ACRUOGEOSA-N 429.513 2.772 0 1 IFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](CO)[C@@H](C)CC)N(C(=O)Cc2ccccc2OC)C1 4545998 WLYAFOIVTJHWLO-VMXMFDLUSA-N 434.577 2.547 0 1 IFAF COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1ccccc1F)CCC2 13608876 LZFLHKNBFLXROB-UHFFFAOYSA-N 438.455 2.846 0 1 IFAF COc1c(O)cc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)cc1O 14616665 SKTGQBSVCAOCCR-UHFFFAOYSA-N 434.397 2.923 0 1 IFAF biogenic O=C(/C=C/c1ccco1)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)O 29563020 JAPJOLBDXOXSKE-KMWGMXNCSA-N 432.476 2.832 0 1 IFAF CN(CCCCOc1ccccc1N)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F 49033448 LGWZJQVRMGKYED-JOCHJYFZSA-N 431.487 2.817 0 1 IFAF Cc1c(Nc2ccc(S(C)(=O)=O)nc2)ncnc1OC1CCN(C(=O)OC(C)C)CC1 73386142 WDWMROZWFVKIOA-UHFFFAOYSA-N 449.533 2.715 0 1 IFAF CC(=O)Nc1ccc(CNc2c3n(c(=O)n(Cc4ccc(F)cc4)c2=O)[C@H](C)CN3)cc1 82211452 UPMKCUBWXOYYHR-CQSZACIVSA-N 437.475 2.754 0 1 IFAF COc1cc(NC(=O)C2CCC(C/N=c3/c(N4CCCC4)c(O)c3=O)CC2)cc(OC)c1 103902311 MQXLPYYLNKMDEA-QQTULTPQSA-N 441.528 2.591 0 1 IFAF COc1cc(OC)nc(Nc2ccc(S(=O)(=O)NCC3CC3)c(C(F)(F)F)c2)n1 145379127 RXPZYWZLGCLKTB-UHFFFAOYSA-N 432.424 2.945 0 1 IFAF COc1cc([C@@H]2c3cc4c(cc3C[C@H]3CS(=O)(=O)C[C@@H]32)OCO4)cc(OC)c1OC 169333278 DZOXSIBUKYICQJ-WDUKFBBWSA-N 432.494 2.790 0 1 IFAF CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1-c1cccnc1 220880197 REVHYOVCIBGKJM-AWEZNQCLSA-N 447.890 2.823 0 1 IFAF Cn1cc(-c2ccc(Cn3cc(C(=O)N[C@H]4COCC[C@@H]4O)c4ncccc43)cc2F)cn1 473134341 HOBJVAMYXRFLOT-UNMCSNQZSA-N 449.486 2.504 0 1 IFAF CS(=O)(=O)N1CCC(NC(=O)N2CCC(c3nc4cccc(Cl)c4[nH]3)CC2)CC1 586956131 VZWZQLRXKXSMCK-UHFFFAOYSA-N 439.969 2.529 0 1 IFAF CCn1nccc1C(=O)C[C@]1(C(=O)OC)N[C@@H](C)Cc2ccc(F)c(Br)c21 587760772 QODJDPYZWJWFJM-WLRWDXFRSA-N 438.297 2.980 0 1 IFAF CCOC(=O)[C@@H](Cc1ccncc1)NC(=O)c1cc(-c2ccc(OC)c(OC)c2)on1 621430540 YHKHTLXZHYOWHX-QGZVFWFLSA-N 425.441 2.658 0 1 IFAF CC(C)CN[C@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)NCc1ccc2c(=N)[nH]ccc2c1 1911578332 PPMCDHOGVXMNOY-YADHBBJMSA-N 439.604 2.915 0 1 IFAF CC1=Nc2ccccc2/C1=C/c1c(N)n2c(S(=O)(=O)CC(C)C)nsc2nc1=O 100475285 MQXMPZRFCWUBTI-MDWZMJQESA-N 429.527 2.810 0 3 IFAF COc1ccc([C@@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCO)c(OC)c1OC 4205855 NEDQNGINLJPDSS-AEFFLSMTSA-N 434.876 2.566 0 1 IFAF Nc1cc(N2CCN3C[C@@H](COc4ccccc4)CC[C@H]3C2)nc2nc(-c3ccco3)nn12 13585803 KCBHYTGVXJMZQY-ROUUACIJSA-N 445.527 2.946 0 1 IFAF COc1ccc(CCNCCC[C@H]2Oc3cc4c(cc3NC2=O)OCCO4)cc1OC 13780769 XPKJKANTLOWQST-GOSISDBHSA-N 428.485 2.787 0 1 IFAF O=C1c2ccccc2S(=O)(=O)N1CCCCN1C[C@@H]2CN(Cc3ccccc3)C[C@H]2C1 25982089 VPXOYTUYUSWRNP-NHCUHLMSSA-N 439.581 2.675 0 1 IFAF COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3CO[C@H](CC(C)=O)[C@@H]23)OCO4)cc(OC)c1O 26252980 BOXQRICWXXMORN-WCXFGFJMSA-N 442.464 2.927 0 1 IFAF COC(=O)[C@@H]1C[C@H](OC(N)=O)C(=O)[C@@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C 28524336 FHTGZEVOZWRYEL-SUYJWJLQSA-N 433.457 2.532 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3[C@@H]3C=C[C@H]23)CC1 28770806 SPQLZFKUEFXYHP-CWGCKJOPSA-N 447.579 2.817 0 1 IFAF CCCCCS(=O)(=O)Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1 34801549 PSQPNBVYTLBESR-NRFANRHFSA-N 436.574 2.896 0 1 IFAF CN1CCc2nc(C(=O)N(C)CCNC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 71317423 BJSJYLSPAYJWFH-UHFFFAOYSA-N 431.949 2.768 0 1 IFAF CCc1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)OC[C@@H]2CCCN2C)cs1 82074660 IXPVZJDYDFACKM-ZWKOTPCHSA-N 431.558 2.658 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O 95715282 VBUQNWSPMHSMRJ-XFQAVAEZSA-N 436.549 2.823 0 1 IFAF N#Cc1c(N)ncnc1N[C@H](CC(F)(F)F)c1nn2cccc2c(=O)n1-c1ccccc1 205604086 XDNAVNZQJUPKNP-CQSZACIVSA-N 440.389 2.835 0 1 IFAF COC(=O)[C@@]1(O)[C@@H]([S@@](C)=O)CC=C2[C@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@]21C 238784791 IXQHIUFFNHZVGQ-MYSLOVJUSA-N 436.526 2.672 0 1 IFAF N[C@@H]1CCCCN(c2cc3c(cc2F)c(=O)c(-c2nc4cnnc(O)c4[nH]2)cn3C2CC2)C1 587173449 VZXLALAAZPBIAZ-GFCCVEGCSA-N 449.490 2.832 0 1 IFAF CN1C=C(OCc2ccccc2)[C@@]2(C=C1C(=O)O)NC[C@@H]1CC(=O)N(C)c3cccc2c31 963015941 BLRQFIYBSJADSF-GKVSMKOHSA-N 431.492 2.907 0 1 IFAF O=C1[C@H](Cc2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 1772587828 ZLMLSUIQTYFLKF-VRNWNKBTSA-N 431.532 2.994 0 1 IFAF O=C([C@@H]1CCCN(c2ccc3[nH]c(-c4ccnc(C5CC5)n4)nc3n2)C1)N1C[C@H]2C[C@H]1CO2 1772621369 GYAZYTNVBUXMRT-IXDOHACOSA-N 445.527 2.508 0 1 IFAF COCc1nnc(N2C[C@H]3CN(c4ccc(F)cc4Cl)[C@H]3C2)n1-c1ccc(OC)nc1 1857546383 SXNDOUKMAHORJF-UGSOOPFHSA-N 444.898 2.935 0 1 IFAF COCCn1c(=O)n(CCc2ccccc2)c(=O)c2c(C)c(C(=O)N3CCCC3)sc21 1857604258 VRKDXRQUQNHJRQ-UHFFFAOYSA-N 441.553 2.658 0 1 IFAF CC(C)OC(=O)[C@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1 1857759338 OYKLJNKMBFSMHI-NSHDSACASA-N 444.431 2.975 0 1 IFAF CNC(=O)N(CCCOC)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 2487233 PRTGGSASDUQQDC-IBGZPJMESA-N 433.549 2.564 0 1 IFAF COc1ccc2c(C)c(CCC(=O)N[C@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1 15953449 JLCMQWWMJSTJNP-LJQANCHMSA-N 425.437 2.560 0 1 IFAF biogenic CN(C)CCCOc1ccc(CN2CC[C@H](NC(=O)c3ccc4c(c3)OCO4)C2)cc1 28472207 IUEOPNSORDJPDT-FQEVSTJZSA-N 425.529 2.750 0 1 IFAF CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4ccc(Br)cc43)cc2)CC1 40423663 XSWYPCMJALBXBX-UYRXBGFRSA-N 441.329 2.924 0 1 IFAF COc1ccccc1N1CCN(CCN2C(=O)N[C@@H]3c4ccccc4S[C@@H]3C2=O)CC1 40937695 JRTYMGUXHKIIRB-RTWAWAEBSA-N 438.553 2.585 0 1 IFAF CCc1nc(C(=O)N[C@@H](COCc2ccccc2)C(=O)NCc2ccccc2N)cs1 82074279 SVTRAARKSFZDSV-IBGZPJMESA-N 438.553 2.919 0 1 IFAF CCCNC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(C)=O)C[C@H](C)[C@H](OC)CN(C)C2=O 95691336 FGFJNWQPGUBCRY-CKJXQJPGSA-N 448.564 2.571 0 1 IFAF CCCN1[C@H](C(=O)N2CCCCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 95880077 KWYUCBAICVMROB-ZQRMPTRQSA-N 435.568 2.901 0 1 IFAF CC(C)C(=O)N1CCC(n2ncc3c(Oc4ccc(S(C)(=O)=O)cc4)ncnc32)CC1 103259041 KJMHIKINVDNXBS-UHFFFAOYSA-N 443.529 2.842 0 1 IFAF COc1ccc([C@@H]2[C@H](C(=O)c3ccco3)C(=O)C(=O)N2c2nnc(C)s2)cc1OC 110652167 QOGNAYAXBGIZOM-HZPDHXFCSA-N 427.438 2.613 0 1 IFAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)[C@@H]1CC1(F)F 116880363 YFHWGBZGWDWNRV-SCTDSRPQSA-N 434.531 2.859 0 1 IFAF CCNC(=O)Nc1ccc(OC[C@@H](O)CNC(C)(C)C)c(I)c1 169317271 IPWMTAFVEHRJPM-LBPRGKRZSA-N 435.306 2.560 0 1 IFAF COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(NC[C@H](C)OC)n1 169705139 DIMMHBHGLKKAAI-ZDUSSCGKSA-N 435.912 2.801 0 1 IFAF Cc1cnc(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2cnc(C(F)(F)F)cn2)C3)c(-n2ccnn2)c1 221048922 JFMORBXBBCOGAC-MJBXVCDLSA-N 444.421 2.637 0 1 IFAF 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NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)C(c2ccccc2)c2ccccc2)CC1 13555106 SEBIKUOIXHBWMY-FEROLFGZSA-N 448.611 2.771 0 1 IFAF COCCN1CC(=O)N2[C@@H](c3cccc(OC)c3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 16043190 FBGWZWQCXNNUPZ-XXBNENTESA-N 449.507 2.516 0 1 IFAF biogenic O=C(O)CCC(=O)N1CC[C@H]2[C@H]1C(=O)N(c1cccc(F)c1)C(=O)N2Cc1cccs1 25229310 BXWKDOYLYAWZLZ-LPHOPBHVSA-N 445.472 2.690 0 1 IFAF biogenic CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C(=O)OCC(=O)NC1CCCCC1 25702481 FOAZCGBJXSPHSO-WENBPLFZSA-N 436.505 2.712 0 1 IFAF COc1ccc(CCNC[C@H](O)COc2ccc(-c3nc(C)c[nH]3)cc2OC)cc1OC 26014637 SCUMOKOIXRWFQB-IBGZPJMESA-N 441.528 2.983 0 1 IFAF NC(=O)CC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1)C(=O)O 27428448 YOCZOOZCVZXRAC-NRFANRHFSA-N 433.464 2.776 0 1 IFAF COc1ccc(OC)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cn(C)cn2)c1 34892050 DLRUZESAZUHSJR-UHFFFAOYSA-N 440.485 2.925 0 1 IFAF CN(Cc1ccco1)c1cc(Oc2ccccc2)c(S(N)(=O)=O)cc1S(=O)(=O)O 40505007 JXLWFNOZUIQWQP-UHFFFAOYSA-N 438.483 2.602 0 1 IFAF Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccccc2C(F)(F)F)C3=O)cn1 103247233 OGHJXOTVUXFYPG-UHFFFAOYSA-N 432.402 2.896 0 1 IFAF O=c1cc(-n2cc(COc3ccccc3)nn2)c2cc(OCCN3CCOCC3)ccc2o1 103271636 WEJHDCJCBHIYIB-UHFFFAOYSA-N 448.479 2.664 0 1 IFAF CC(C)[C@H]1CN(CCCO)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1 116186331 HWOVELPBGMINRA-LJQANCHMSA-N 446.515 2.830 0 1 IFAF CCN(C)c1nccc(N2CC[C@@H](Oc3ccc([C@H](C)NC(=O)c4cn[nH]c4)cc3)C2)n1 261153775 PLOQMVLUHJELDG-OXJNMPFZSA-N 435.532 2.805 0 1 IFAF COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)Nc4ccc(F)cc4)CC3)c2c1 299824735 ISBJYULSXCQSSJ-UHFFFAOYSA-N 439.491 2.830 0 1 IFAF CCS(=O)(=O)c1ccc2nc(CN(C)S(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1 586929562 XXFWAXOPWIVTGJ-UHFFFAOYSA-N 427.935 2.831 0 1 IFAF COc1cc2c3c(c1)O[C@@](C(=O)c1ccc4ncnn4c1)(c1cccc(C)n1)[C@@H](C2)C3=O 587435925 KLRJGGQSLIHVHO-BXKMTCNYSA-N 426.432 2.967 0 1 IFAF COC(=O)c1nc([C@@H]2c3ccccc3C[C@]3(C4CCC4)C(=O)NC(=O)N23)n2ccccc12 962664822 KSISSQZCZGPPDP-CYFREDJKSA-N 430.464 2.857 0 1 IFAF Cc1c(C(=O)N2CCC[C@@H]2C(=O)OCc2ccccc2)cnn1-c1nc(O)c2c(n1)CCC2 1857612983 LQERBZMFWWQHPR-HXUWFJFHSA-N 447.495 2.513 0 1 IFAF O=C(NC[C@@H](O)C(F)(F)F)[C@@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1 1857752583 CTUIYDCKYYFCAL-VQTJNVASSA-N 446.429 2.679 0 1 IFAF O=C(O)CSc1nnc(CCCCCCCCc2nnc(SCC(=O)O)o2)o1 5923509 FYHNGIZFBADSBW-UHFFFAOYSA-N 430.508 2.932 0 1 IFAF CCc1ccc(NC(=O)[C@H](NC(=O)C2CCN(C(=O)[C@@H](N)CC(C)C)CC2)C(C)C)cc1 15958304 TXCSUEWEIAHOCD-FCHUYYIVSA-N 444.620 2.940 0 1 IFAF biogenic COc1ccc(CNC(=O)c2cccc(C(=O)NCC[C@H]3CCCNC3)c2)cc1OC 45354476 NJIUVRPTTTYJEH-QGZVFWFLSA-N 425.529 2.753 0 1 IFAF O=C1[C@@H](NS(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1c1ccc2c(c1)CNCC2 66124337 ALZLADGUMYNVJH-JEJOPICUSA-N 437.974 2.743 0 1 IFAF O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1ncccn1 95557499 ZERFEIDNIKKQCG-FQEVSTJZSA-N 426.480 2.567 0 1 IFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1Cc1ccccc1 95879807 ZAAGTOCQETVZGI-MYSJAJEPSA-N 448.494 2.991 0 1 IFAF O=c1c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2cccn2n1Cc1ccc(F)cc1 100424722 UQMOXAZEASCZFA-UHFFFAOYSA-N 438.440 2.555 0 1 IFAF COc1cccc([C@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)c1OC 104008480 YXVRAIQHVGZBDX-INIZCTEOSA-N 431.448 2.650 0 1 IFAF COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5ccoc5)C4)c3C2)cc1C 113571859 HFGTXYOYKNUWPZ-SFHVURJKSA-N 435.484 2.638 0 1 IFAF CCC(CC)(NC(=O)c1ccc(C2CC2)c(O[C@@H](CCO)C(F)(F)F)n1)C(=O)NC 206698181 ZILQQLPCOPQXBI-HNNXBMFYSA-N 431.455 2.686 0 1 IFAF CC(C)Oc1cc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2cc1Br 586921682 KVAGBLDPMNXUEB-UHFFFAOYSA-N 427.324 2.961 0 1 IFAF COC(=O)c1noc(C)c1[C@@]1(C)c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963152242 ZCNWAFBEAPRXQN-WLRWDXFRSA-N 437.474 2.736 0 1 IFAF Cc1ccc2c(c1)C(=O)C(=O)N2CCN1CCN(NCc2ccccc2C(F)(F)F)CC1 1772603125 ASAZZXWPAPXFOM-UHFFFAOYSA-N 446.473 2.866 0 1 IFAF COc1ccc(Cn2cc(CNC(=O)c3cn4c(n3)sc3ccccc34)nn2)cc1O 1772613050 JSFOEGFVXMCWPP-UHFFFAOYSA-N 434.481 2.833 0 1 IFAF CN1CCN(Cc2ccc(-c3ccc(Cl)c(NC(=O)c4coc(=N)[nH]4)c3)cn2)CC1 1857546022 IGKYLXMOHOMVRS-UHFFFAOYSA-N 426.908 2.802 0 1 IFAF COc1ccc(CCC(=O)N[C@@H]2C(=O)N3C(C(=O)OC4CCCC4)=C(C)CS[C@H]23)cc1 1857597356 BAQLQNGSAICPEA-DENIHFKCSA-N 444.553 2.788 0 1 IFAF C[C@H]1C[C@H](C)CCC[C@@H]2C=C(C(=O)O)[C@H](C)C[C@]23OC(=O)[C@]2(C)C(=O)[C@@H](CO)[C@H]1O[C@@H]23 2356621555 HGKUHIRTTIFEDN-CIXIGHQGSA-N 434.529 2.747 0 1 IFAF CC=C(C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@H]1C(=O)[C@@H]1C(=O)N[C@@H](C[C@@](C)(O)C(=O)O)C1=O 2356834308 KASADWGTDVLAFV-HQRLAIIVSA-N 445.556 2.532 0 1 IFAF CC(=O)Nc1ccc(CN2CCC[C@H]2c2nc(C3=C[C](N4CCOCC4)NC=C3)no2)cc1 2356846580 LWMRJTFLUZRQDD-NRFANRHFSA-N 449.535 2.687 0 1 IFAF CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@@H](C)[C@@H](NC(C)=O)[C@@H]1OCc1ccccc1 14965686 VYWIRGBUFMYRFH-ADPKEXQPSA-N 426.513 2.543 0 1 IFAF biogenic O=C1OC2(CCN(C[C@H](O)[C@H]3COc4ccccc4O3)CC2)CN1CCc1ccccc1 28760212 LOYRSOQYTOZOEV-NZQKXSOJSA-N 438.524 2.717 0 1 IFAF Nc1nc(N)c2c(OCC3CCN(S(=O)(=O)c4ccc(F)cc4F)CC3)cccc2n1 28971844 PCWGFPDTEDHZBM-UHFFFAOYSA-N 449.483 2.552 0 1 IFAF CN1C(=O)NC(=O)[C@@]12Cc1cc3ccc(CN4C(=O)CCc5ccccc54)nc3cc1C2 49112691 YXAAGFHRLUCKJU-VWLOTQADSA-N 426.476 2.733 0 1 IFAF CCOC(=O)N1CCC(NC(=O)CNc2nc(-c3cccc(NC(C)=O)c3)cs2)CC1 82193740 LBQSOIIDNYNPQC-UHFFFAOYSA-N 445.545 2.918 0 1 IFAF Cn1cnc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(C5=CCCCC5)cc4[C@H]32)c1 95663211 IJCFCLAIFRNZFB-WEYGHZABSA-N 428.558 2.916 0 1 IFAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@H]2C1 95871546 RZDAJEOWHOVTSN-ZHALLVOQSA-N 448.292 2.791 0 1 IFAF COc1cc(-c2ccc3ncc(-c4cccc([C@@H](O)NCCN(C)C)c4)n3n2)ccc1O 98208408 ASDVVHQAXNTHHM-XMMPIXPASA-N 433.512 2.920 0 1 IFAF in-vitro COc1cc([C@@H]2[C@H](C(=O)c3cc4ccccc4o3)C(=O)C(=O)N2CCN(C)C)ccc1O 169687633 SQILESUIDPJLIL-NHCUHLMSSA-N 436.464 2.660 0 1 IFAF Oc1nc(N2CCOCC2)nc(NC[C@H]2CCCCN2)c1-c1nc2ccccc2s1 1772603010 KZMXHYHAVRGRET-CQSZACIVSA-N 426.546 2.850 0 1 IFAF O=S(=O)(c1ccc(-c2ccc3[nH]ccc(=Nc4cnccn4)c3c2)cc1)N1CCOCC1 1772607061 GLQCNCHPCSICME-UHFFFAOYSA-N 447.520 2.878 0 1 IFAF COc1ccc2nc(C[C@H]3CN(S(=O)(=O)c4ccccc4)CC[C@@H]3CC(=O)O)[nH]c2c1 2356443178 CUWYQFVSVARFER-CVEARBPZSA-N 443.525 2.916 0 1 IFAF C[C@]1(C(=O)NS(=O)(=O)c2ccc(F)cc2F)CCN1C(=O)Cc1ccccc1Cl 61904277 JEQYVIUPLLCBCH-LJQANCHMSA-N 442.871 2.657 0 3 IFAF CN(C)c1ccc(C2=NO[C@@H](c3ccc(F)cc3Cl)[C@H]2C(=O)NCCOCCO)cc1 4041178 HQFUZTIOTGXFSB-FPOVZHCZSA-N 449.910 2.762 0 1 IFAF CN(C)c1ccc(C2=NO[C@@H](c3c(F)cccc3Cl)[C@@H]2C(=O)NCCOCCO)cc1 4081017 PPRKQIPOQAWRQK-CTNGQTDRSA-N 449.910 2.762 0 1 IFAF O=C(C1=NCCS1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1 13738818 SMJAWGWUXMNXLE-OALUTQOASA-N 427.570 2.706 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@@H](C)NC[C@@H]1C 95692897 RIFMDYVXBSMSIP-IXFSTUDKSA-N 439.556 2.961 0 1 IFAF C[C@@H](NC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2CCC(F)(F)F)c1ccccc1 95884620 LOVSINJIWNBKBE-VSBLDFDESA-N 449.473 2.642 0 1 IFAF CCCC(=O)NCCCn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O 96940403 AUVYPTNRIKIXEQ-UHFFFAOYSA-N 446.523 2.622 0 1 IFAF Cc1ccc(-c2cnc3[nH]ccc3n2)c(N[C@@H]2CCCN(S(=O)(=O)CC3CC3)C2)n1 169700172 UWIRTXHTCICCEB-MRXNPFEDSA-N 426.546 2.944 0 1 IFAF Cc1ccc(-c2cnc3[nH]ccc3n2)c(N[C@H]2CCCN(S(=O)(=O)CC3CC3)C2)n1 169700173 UWIRTXHTCICCEB-INIZCTEOSA-N 426.546 2.944 0 1 IFAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2nc(Br)c[nH]c-2n1 586936465 NCTMHPFXHIQEKR-LLVKDONJSA-N 442.364 2.840 0 1 IFAF Cc1nc(NS(C)(=O)=O)sc1-c1nc2cccc(I)c2[nH]1 586950728 BQZDDZLATWPDGU-UHFFFAOYSA-N 434.284 2.971 0 1 IFAF CS(=O)(=O)NC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1 587606565 IBNZZNYIIXREQC-DENIHFKCSA-N 425.462 2.799 0 1 IFAF N[C@H]1C[C@@H](N2Cc3[nH]nc(NC(=O)c4nccs4)c3C2)CO[C@@H]1c1cc(F)ccc1F 653757072 GFCFPPBBZUPLGE-XQAQDONZSA-N 446.483 2.570 0 1 IFAF Cc1nn(-c2ccccc2)c(C)c1[C@@]1(C(N)=O)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962765876 NZEBLQIYYKWDST-AVRDEDQJSA-N 442.441 2.864 0 1 IFAF C=CN1CC[C@H]([C@]2(c3cc(OC)cc(OC)c3)NC[C@@H]3CC(=O)N(C)c4cccc2c43)C1=O 963029378 RPWSJIKPMLBOMX-ZUTJGWLVSA-N 447.535 2.993 0 1 IFAF CC(C)(C)OC(=O)N1CCC(=O)[C@H]([C@@H]2N[C@@H](C(=O)O)Cc3c2cnc2ccccc32)C1 963228734 IMEBXYKGGWNZTG-YVWKXTFCSA-N 425.485 2.701 0 1 IFAF Cc1c(O)ccc2c1[C@@H](c1cccc(OCCCCN3CCOCC3)c1)N[C@H](C(=O)O)C2 963553049 QVPQVHTWOUWZIM-XUZZJYLKSA-N 440.540 2.880 0 1 IFAF Cc1c(C(=O)N2C[C@H]3CCC[C@@H](C2)C3C(F)(F)F)cnn1-c1nc(=O)c2cccn2[nH]1 1857590060 KRKSUCBPBQHZSQ-OCZCAGDBSA-N 434.422 2.567 0 1 IFAF O=C(Nc1n[nH]c2nc(N3CCN(C(=O)c4ccc(F)cc4F)CC3)c(F)cc12)C1CC1 28975952 VTFULAXKPDQEPV-UHFFFAOYSA-N 444.417 2.686 0 1 IFAF CCCCN(CCCC)CCNC(=O)CNC(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82084853 FOCQJGOSOXVBRT-UHFFFAOYSA-N 444.532 2.819 0 1 IFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95713194 SKHAORVCGMNVMQ-MRUHUIDDSA-N 443.519 2.976 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O 95715276 VBUQNWSPMHSMRJ-VWKPWSFCSA-N 436.549 2.823 0 1 IFAF Cc1cncc(-c2cc3c(cn2)cnn3-c2cnc(C3CC3)c(N3CCC[C@H](N)C3)n2)n1 217826984 VPGFPXLEFFWPKW-KRWDZBQOSA-N 427.516 2.781 0 1 IFAF N[C@@H](Cc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1cccc2ccccc12 587258455 KMMSPCLLTWXPDR-FQEVSTJZSA-N 436.537 2.980 0 1 IFAF COc1ccc(CN2C[C@@H](C)[C@H](c3nc(=O)c4cnc(-c5ccc(F)cc5)n4[nH]3)C2)cn1 1772638693 ZSDYQHTXSOIATP-RDTXWAMCSA-N 434.475 2.863 0 1 IFAF CCOc1cncc(Oc2cc(NC(=O)NC)ncc2-c2ccc(OCCO)nc2)c1 1857611374 UBGFEQNFPUGRSW-UHFFFAOYSA-N 425.445 2.852 0 1 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)CC1CCCC1 61908043 CPZGYMJZNXUJDE-IBGZPJMESA-N 430.473 2.664 0 3 IFAF Nc1nc(NC[C@H]2CCCN2Cc2cccc(F)c2F)nc2nc(-c3ccco3)nn12 13612476 CJPKILSUDYNKSQ-CYBMUJFWSA-N 426.431 2.716 0 1 IFAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C)cn4)cc3)cc2n(C)c1=O 13678930 BMLSEHVFDRWCKD-UHFFFAOYSA-N 447.495 2.826 0 1 IFAF CC(=O)Nc1cccc(N2CCN(CCCCNS(=O)(=O)C3CCCCC3)CC2)c1 13703850 CDYPPCDOSCBLSH-UHFFFAOYSA-N 436.622 2.799 0 1 IFAF CC(C)C[C@H](NC(=O)c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 13779864 YIJHNENQTDBNGG-IBGZPJMESA-N 444.576 2.855 0 1 IFAF COc1ccc(OC)c(/C=C2\NC(=O)[C@@H]3Cc4c(OC)ccc(OC)c4[C@H](C)N3C2=O)c1 28640870 WXYDNPZTDZDEQZ-DFIIUBNTSA-N 438.480 2.706 0 1 IFAF COc1ccc(CNC(=O)C[C@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc1OC 35271149 XBKKUUPXEKAGJX-GOSISDBHSA-N 436.516 2.745 0 1 IFAF c1ccc(CNCc2ccc(CN3CCNCCNCCc4cccc(n4)CC3)cc2)nc1 45260049 JNHUKKWCWSUTLU-UHFFFAOYSA-N 444.627 2.546 0 1 IFAF CCc1nc(C(=O)N[C@@H](CSCc2ccccc2)C(=O)N2CCCNCC2)cs1 82071627 MZHSFMBRHCQKDZ-SFHVURJKSA-N 432.615 2.559 0 1 IFAF CCC(=O)N1CC2(C1)[C@H](c1ccc(-c3ccc(C)cc3)cc1)[C@@H](CO)N2S(=O)(=O)CC 95796520 SVOCWFRBGOZTRL-FYYLOGMGSA-N 442.581 2.763 0 1 IFAF O=C(C1CCOCC1)N1C[C@@H]2[C@H](c3ccccc31)[C@H](CO)N2C(=O)Nc1cccc(F)c1 95893384 ZREAYMGOGQLYFI-FSSWDIPSSA-N 439.487 2.960 0 1 IFAF COc1ccc(NC(=O)N[C@H]2CC[C@@H](CCNC(=O)c3ccccc3F)O[C@H]2CO)cc1 95907351 XJJMOYLBPQNSEP-YYWHXJBOSA-N 445.491 2.684 0 1 IFAF CO[C@@]1(c2c(NC(=O)c3nc(-c4ncccc4F)sc3N)cnn2C)CCCCO1 205658209 JMUPBOWTAGWPAZ-IBGZPJMESA-N 432.481 2.912 0 1 IFAF CC1=CC(=O)O[C@H]1C/C=C(\C)CC[C@@H]1[C@@]2(C)CC[C@H](O)[C@@](C)(CO)[C@@H]2[C@@H](O)C[C@@]1(C)O 238776081 WCXUHQRLXBOHIU-IJZMNUGNSA-N 436.589 2.882 0 1 IFAF COc1ccc([C@]2(C)N[C@@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)c(OCC(=O)O)c1 962972063 TZOJLXZYRWUIHR-VLIAUNLRSA-N 441.814 2.953 0 1 IFAF COc1ccc(CN2C(=O)CSC[C@]2(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1 95600794 QBXXXPHYWXXHFV-JOCHJYFZSA-N 428.510 2.939 0 3 IFAF CCOc1cccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)c1 4055187 OMTMRZWVPYRLMR-CTNGQTDRSA-N 432.904 2.956 0 1 IFAF COc1cc2cncc([C@H](C)c3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC 28881939 JCTTXTFNXRWTHE-ZDUSSCGKSA-N 437.500 2.797 0 1 IFAF NC(=O)c1ccccc1OCc1cccc(C(=O)N2CCN(C(=O)C3CCCC3)CC2)c1 35801259 AKPOXCRWIFVINR-UHFFFAOYSA-N 435.524 2.839 0 1 IFAF COCCN(CCOC)c1nc(C)nc2c(-c3c(C)cc(N(C)C)nc3C)c(C)nn12 40913621 YAPODPFTTIJBTD-UHFFFAOYSA-N 427.553 2.585 0 1 IFAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3cc(OCC)nn3c2)c1F 84652622 YOURXOWUYUXWOZ-UHFFFAOYSA-N 439.444 2.810 0 1 IFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]2N1CC1CCCC1 95880853 OZQNZRHDQXJGQA-YXPKMTABSA-N 440.515 2.981 0 1 IFAF O=C1[C@@H](Cc2c[nH]c3ccccc23)NCCC12CCN(c1nccc(-n3cccn3)n1)CC2 96173214 QZSHBQLZNKETMJ-OAQYLSRUSA-N 441.539 2.904 0 1 IFAF Cc1c(Cc2cc(NS(N)(=O)=O)ccc2F)c(=O)oc2cc(OC(=O)N(C)C)ccc12 103251017 REJHULCFUPQXSV-UHFFFAOYSA-N 449.460 2.507 0 1 IFAF Cc1ccc(F)cc1-n1nc(C(=O)N2CCOCC2)c2c1-c1ccccc1S(=O)(=O)C2 112932672 FSKRCOPLMNYWSG-UHFFFAOYSA-N 441.484 2.747 0 1 IFAF CN(C)CCCN1C(=O)[C@H](CCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 169317047 OLCIUXNAABNHEC-HSZRJFAPSA-N 434.584 2.996 0 1 IFAF O=c1nc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1 169701511 VNDPDOBDSCDEBX-LJQANCHMSA-N 445.882 2.665 0 1 IFAF O=C1N=Nc2nc(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)nc3cccc1c23 169710178 AYBVDVBTOGDAKB-UHFFFAOYSA-N 440.460 2.513 0 1 IFAF O=S(=O)(NCc1cccs1)c1ccsc1-c1nc2c(O)nc(S)nc2[nH]1 586945021 BJJUZCAPMIAVAX-UHFFFAOYSA-N 425.542 2.616 0 1 IFAF COC(=O)[C@@H]1C(=O)N(C(C)C)c2sccc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587454227 VRIHHQMBBASGEA-UVQUFPMPSA-N 427.478 2.944 0 1 IFAF C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@@]1(C)[C@@H](C3)[C@@]2(C)C[C@@H](O)C(=O)C(C)(C)[C@H]2C[C@H]1O 2356415753 VCNAFGMPMGHLGZ-ZOGLYZLCSA-N 444.524 2.550 0 1 IFAF O=C(Cc1c(C(=O)O)[nH]c2ccccc12)NCCCN1CCN(c2ccccc2F)CC1 4038588 DTHWTMMOYZPFCM-UHFFFAOYSA-N 438.503 2.876 0 1 IFAF CN[C@H](C(=O)N[C@@H](C)C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)c1ccccc1 13583059 TVIHFYABUWMEFY-CRWUZUPWSA-N 431.577 2.571 0 1 IFAF O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1 28468908 SDJKZQGULMYBGL-DJDHSFSDSA-N 435.446 2.566 0 1 IFAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)c1 95866162 XCEHIQOMRGOZSM-JBRSBNLGSA-N 427.504 2.868 0 1 IFAF Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3Cc2ccccn2)c1 95893943 IWKYHRQDJPSPOX-RBZQAINGSA-N 435.549 2.928 0 1 IFAF O=C(Nc1ccc2c(c1)[C@@H]1C[C@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@@H]1O2)C1CCC1 95899498 PRYLYKQBYRUEPT-QXPQREGVSA-N 428.529 2.822 0 1 IFAF CC[C@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(CN(C)C)o1 101161397 JNFGKZOMLHBPSR-HNNXBMFYSA-N 440.500 2.651 0 1 IFAF C[C@@]12NC(=O)[C@H](C[C@]13C(=O)Nc1ccc(Cl)cc13)n1c2nc2ccc(Cl)cc2c1=O 101590821 SLZUKPXOAAHOBW-JHVJFLLYSA-N 441.274 2.883 0 1 IFAF CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(CN)nn1-c1ncccc1Cl 103205915 YIZMFTLMOYDHCC-UHFFFAOYSA-N 433.299 2.953 0 1 IFAF CC[C@H]1CN(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)[C@@H](C)CN1C 114180568 OWWXYXHAGIOVBX-GJZGRUSLSA-N 425.537 2.642 0 1 IFAF CCC[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1 205027003 OJCXZGUYNKGKIH-FEEIMYBTSA-N 432.488 2.832 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cc2noc(-c3ccc(F)cc3)n2)n1 210628672 ABQUTJKCXJRSSO-IBGZPJMESA-N 449.446 2.591 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3c(Cl)c(Cl)cnc3[nH]2)[C@@H](C)O)cc1 586935622 FNOYNQMIRXPPQE-AMIZOPFISA-N 431.301 2.674 0 1 IFAF CN1C(=O)[C@@H](N2CCc3cn(Cc4c(F)cccc4F)nc3C2=O)COc2ccccc21 1772616867 NOYWKXQSVGXLQZ-IBGZPJMESA-N 438.434 2.632 0 1 IFAF CCOc1ccc2sc(S(C)(=O)=O)nc2c1S(=O)(=O)NCc1ccccc1 1772617978 SQRDDHQYPGVVDI-UHFFFAOYSA-N 426.541 2.577 0 1 IFAF COC(=O)c1ccc(Cn2ncc3c2NC(=O)C[C@@]32C(=O)Nc3ccc(Cl)cc32)cc1 1911575640 XCDWOFVULVFZIB-QFIPXVFZSA-N 436.855 2.952 0 1 IFAF CCc1nnc(NC(=O)CSc2ncnc3c2cnn3-c2ccc(OC)cc2)s1 8829354 SNMDECQQGXWLIV-UHFFFAOYSA-N 427.515 2.969 0 3 IFAF CC[C@@H](Sc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1)C(=O)NCCOC 100459928 LXNUZWHEMOKYNJ-CQSZACIVSA-N 434.953 2.944 0 3 IFAF CC(=O)N1CSC[C@H]1C(=O)N/C(=C/c1ccc(OCc2ccccc2)cc1)C(=O)O 13488051 ILRYTHRHHMWEFM-FHTAPLDASA-N 426.494 2.729 0 1 IFAF COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@H](O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 13607530 YHFLKSRDBKJFAZ-OENGMGLDSA-N 434.485 2.792 0 1 IFAF CCc1c2c(nc3ccc4c(c13)C[C@H](C)O4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 28470919 KRFSBASBXJUKNW-VDBVYFBLSA-N 432.476 2.965 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95782617 UULCDSMPFJBLQO-GSHUGGBRSA-N 446.592 2.509 0 1 IFAF O=C(c1ccccc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2S(=O)(=O)c1ccccc1 95894377 JNZYJVHQETZWRJ-YTFSRNRJSA-N 434.517 2.865 0 1 IFAF CC/N=c1\c(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)c(O)oc2ccccc12 103667862 SJLZAVSUSSQZSW-QOCHGBHMSA-N 427.482 2.987 0 1 IFAF Cc1cccc(C(=O)N2C[C@@H](C)OC[C@H]2Cc2cccc(-n3nccn3)c2)c1-n1nccn1 205664866 WRLVGTRMEZGZFE-WIYYLYMNSA-N 443.511 2.629 0 1 IFAF O=S(=O)(NC[C@@H]1CCCO1)c1ccc(-c2nc3c(Br)cncc3[nH]2)cc1 586946825 QIDONCBKYSPJOC-LBPRGKRZSA-N 437.319 2.845 0 1 IFAF CCn1cc([C@@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587762807 GGNMZSKENANTRI-NSPYISDASA-N 438.297 2.715 0 1 IFAF COc1cc(C[C@@H]2CO[C@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2CO)cc(O)c1OC 2356401242 XYZHIKQPDFXBSJ-WHSLLNHNSA-N 434.485 2.974 0 1 IFAF CC(=O)Nc1ccc(NC(=O)[C@@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1 15935280 QCUWHBKFEHKZTN-KRWDZBQOSA-N 447.542 2.591 0 3 IFAF COc1cccc(CO[C@H]2C[C@H](C(=O)NCc3ccccc3N)N(C(=O)c3ccco3)C2)c1 785529 TXBPQRDUYDLMEQ-RBBKRZOGSA-N 449.507 2.987 0 1 IFAF O=C(O)[C@H](CCc1ccccc1)N[C@H]1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O 3779864 MFPBDCIKVMSRDU-KJJMTIBFSA-N 436.508 2.794 0 1 IFAF O=C(Nc1cnn(CC(=O)N2CCC[C@H](COc3ccccc3F)C2)c1)c1ccccn1 14978894 RKGLQHPXRGSLNL-KRWDZBQOSA-N 437.475 2.987 0 1 IFAF CN(C)CC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(-c2ccc(OC(F)(F)F)cc2)c1=O 25429847 FAEUOMXOIRSAQS-ZBFHGGJFSA-N 435.446 2.921 0 1 IFAF biogenic CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@H](NCCCC2CCCCC2)C1=O 26254122 CPWOKALQLDEEOB-ACRUOGEOSA-N 436.641 2.722 0 1 IFAF CCOc1ccccc1N1CCN(C[C@H](O)COc2cc(OC)c(OC)c(OC)c2)CC1 26749228 MHYPPLYDMSBYEZ-SFHVURJKSA-N 446.544 2.673 0 1 IFAF COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccnc(C)c4)cc3)NC(=O)NC1=O)C2 58592435 HGPPYGXNQCWPLJ-VWLOTQADSA-N 442.475 2.756 0 1 IFAF CNC[C@@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C 95823866 KERWDAWMMUTAKQ-JKSBSHDWSA-N 431.577 2.574 0 1 IFAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)NC(C)C)cc3C(=O)N2C)O1 95892381 CVKUXGCCCXQKFR-POAQFYNOSA-N 446.548 2.513 0 1 IFAF CC(C)(C)OC(=O)N1C[C@@H]2Cc3[nH]ncc3[C@@H](C1)N2S(=O)(=O)c1ccc(Cl)cc1 101870630 BJZVQXNWHYKLNJ-SUMWQHHRSA-N 438.937 2.971 0 1 IFAF CC[C@@H](NC(=O)c1cc(C(=O)N(C)Cc2ncccn2)n2c1COCC2)c1ccccc1 146059281 DBAUBEJYLNWCES-LJQANCHMSA-N 433.512 2.962 0 1 IFAF COCCOc1cncc(-c2nnc3c(C)nc4ccc(CN5CCOCC5)cc4n23)c1 149296527 RBCNIKAFOHITAE-UHFFFAOYSA-N 434.500 2.505 0 1 IFAF COC(=O)[C@@]1(C)C[C@H]2O[C@H]2[C@]2(C)C3=C(C)C(=O)O[C@H](c4ccoc4)[C@H]3[C@H](OC(C)=O)[C@H]12 169675785 AEXWFPMRRNPYAM-BEMOWIDWSA-N 430.453 2.728 0 1 IFAF COc1cc2nc(-c3nn(C)c(C(=O)O)c3I)[nH]c2cc1Cl 587180630 VJADCFCWPYIYMM-UHFFFAOYSA-N 432.605 2.928 0 1 IFAF CCOc1cc(-c2cc(Cl)ccc2Cl)nn1C(=O)[C@H]1CN(S(C)(=O)=O)CCO1 587860188 QNGMWJORCFZYSZ-OAHLLOKOSA-N 448.328 2.556 0 1 IFAF N[C@@H]1COc2ccc(Cl)cc2[C@@]12N[C@@H](C(=O)O)Cc1cccc(OC(F)(F)F)c12 962638607 MTNIZEMQTDXXOK-CDHAZOANSA-N 428.794 2.801 0 1 IFAF CC[C@H](O)[C@@H]1[C@@H]2CC[C@H]3[C@H]4C(=CC[C@@H](CC2)N31)OC(=C1OC(=O)C(CO)=C1OC)[C@@H]4C 2356294221 ARCIERUQFYHBPC-UVKWMGRHSA-N 431.529 2.600 0 1 IFAF CC(=O)Oc1ccc2c(c1)O[C@H]1c3ccc(OC(C)=O)c(OC(C)=O)c3CO[C@@H]1C2=O 2356338008 KEBCRIMCWHJEPU-FCHUYYIVSA-N 426.377 2.678 0 1 IFAF COc1cc2c(cc1OC)[C@]1(O)C(=O)c3c(O)cc4c(c3O[C@@H]1CO2)C[C@@H](C(C)C)O4 2356383719 WEDTXCQVXPRMLF-LEDSTXDGSA-N 428.437 2.593 0 1 IFAF COC(=O)[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](Cc1ccc2c(c1)OCO2)C(=O)OC 2356464255 CPEVDECFYIGOCL-DLBZAZTESA-N 430.453 2.796 0 1 IFAF CC=C(C)C(=O)O[C@H]1[C@@H](O)[C@]2(C)[C@@H]([C@H](C)O)CC[C@@]2(O)[C@@H]2CC=C3C[C@@H](O)CC[C@]3(C)[C@@H]12 2356501367 WYMGKLKWWHPNFG-WCUJMWCJSA-N 448.600 2.881 0 1 IFAF COC(=O)[C@H]1CCC(=O)N1[C@@H](c1ccc(OC)cc1)c1cc(OC)c(OC)c(OC)c1 1645062 QAKWKFBDSZKEDA-UTKZUKDTSA-N 429.469 2.974 0 3 IFAF C[C@H]1CCC[C@@H](C)N1CCCNC(=O)c1nn(C)c2c1CS(=O)(=O)c1ccccc1-2 9405585 YECFQZNSIJJMLW-IYBDPMFKSA-N 430.574 2.757 0 1 IFAF O=C(NC[C@@H]1CCCO1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1 13831134 NMMIEBOVRJZGLJ-KVZIAJEVSA-N 431.558 2.615 0 1 IFAF CC[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 28967658 JSRMFFSKABKZOG-QMTHXVAHSA-N 435.372 2.968 0 1 IFAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cnc[nH]3)ccc(F)c12 32086719 XXDORTCOSDAKCY-UHFFFAOYSA-N 445.454 2.864 0 1 IFAF CS(=O)(=O)c1cccc(-c2cc(N3C[C@@H](N)[C@H](c4cc(F)c(F)cc4F)C3)ncn2)c1 36310981 OAWGQHXWGXOUKV-HNAYVOBHSA-N 448.470 2.896 0 1 IFAF C[C@H]1CN(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)C[C@@H](C)O1 73140721 NQYAYRLQJGLJPY-IYBDPMFKSA-N 439.607 2.731 0 1 IFAF CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]nc(N(C)C)c3c2)c1F 73200140 RBRLMIRWHYZLCE-UHFFFAOYSA-N 438.460 2.706 0 1 IFAF O=C(C[C@H]1CC[C@@H](NC(=O)Nc2ccccc2F)[C@@H](CO)O1)NCc1ccc(F)cc1 95796896 CVUNABHMWBLLPR-NSISKUIASA-N 433.455 2.701 0 1 IFAF O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4ccc(F)cc4)cc3)[C@@H]2C1 95869516 CUEGKABNDJEYDB-ZEVJAHDQSA-N 445.494 2.628 0 1 IFAF O=C(Nc1ccc(F)cc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 95869602 XMSICXCHANIYBI-LNLFQRSKSA-N 448.292 2.791 0 1 IFAF O=C(NCC[C@@H]1CC[C@H](NC(=O)c2ccncc2)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95907518 ZIIDAXHAJQDRGN-GBESFXJTSA-N 432.908 2.585 0 1 IFAF Ic1ccc(CN[C@@H]2[C@H]3[C@H]4[C@@H]5[C@@H]6C[C@H]4[C@@H]2[C@H]6C2(OCCO2)[C@H]53)cc1 101263640 RWAPBWHKJIEQJV-JCAJLPAISA-N 435.305 2.880 0 1 IFAF Cc1nc([C@H](O)[C@@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)sc1C 148308761 JCZFWFSRBYNRTE-OXQOHEQNSA-N 440.573 2.885 0 1 IFAF Cc1cc(=O)oc2cc(OCc3cn(CCN4C(=O)c5ccccc5C4=O)nn3)ccc12 169311501 ZIIQVPPDKKRHTN-UHFFFAOYSA-N 430.420 2.568 0 1 IFAF CCn1cc(C(=O)C[C@@]2(C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)cn1 587761358 ARRYXWUPWYKTRW-JEOXALJRSA-N 438.297 2.980 0 1 IFAF COc1cccc2c3c(cnc12)CCN[C@]31CC(=O)N(c2ccccc2C)N=C1C(=O)O 963059909 VTUSIHZFLXEEEI-XMMPIXPASA-N 430.464 2.770 0 1 IFAF O=S(=O)(Nc1cc2c(O)nccc2cc1F)c1ccc(N2C[C@H](O)C(F)(F)C2)s1 1772634462 CQYXSDSLQRMVCQ-ZDUSSCGKSA-N 445.444 2.758 0 1 IFAF Cc1ccc(N2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)cc1OCC(=O)O 1772635152 SVNTXKVMYAHYTA-UHFFFAOYSA-N 448.541 2.757 0 1 IFAF CCONC(=O)c1ccc(OCC[C@H](C)CCN2CCN(c3cc[nH]c(=N)c3)C2=O)cc1 1857620750 YYOKOKXVRIHLQL-QGZVFWFLSA-N 441.532 2.913 0 1 IFAF O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCc2ccccc2C1)c1cccs1 2356298725 XEZQMBDLIYZSMU-NRSPTQNISA-N 431.627 2.795 0 1 IFAF CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN 13492675 BUCWZDOCJZKCPQ-QFIPXVFZSA-N 434.625 2.615 0 1 IFAF COCCN(C)S(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C3CC3)n2)cc1 40939255 CHCQXFQJHTYEHC-UHFFFAOYSA-N 442.545 2.994 0 1 IFAF CNC(=O)[C@H]1Cc2c([nH]c3c(C)cccc23)[C@@]2(N1)C(=O)Nc1ccc(OC(F)(F)F)cc12 45323155 NHJHKSZFYRFJIO-IIBYNOLFSA-N 444.413 2.831 0 1 IFAF Cc1ccc(N2CCN(CCC(=O)N3c4ccccc4C[C@H]3C(=O)N(C)C)CC2)c(C)c1 84724668 SXOCYRUBUXCPRX-DEOSSOPVSA-N 434.584 2.862 0 1 IFAF O=C1N=C2SC([N+](=O)[O-])=CN2C2=NC(=S)N[C@@H](c3ccccc3C(F)(F)F)[C@H]12 95584827 VDQVWCNZXOPOSI-UWVGGRQHSA-N 427.389 2.670 0 1 IFAF CCCC(=O)N1CC2(CN(C(=O)CC3CC3)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95666100 DXVCLOFFDVHSBD-HXUWFJFHSA-N 439.556 2.743 0 1 IFAF CCS(=O)(=O)N[C@H]1CC[C@@H](CC(=O)Nc2ccc(-c3ccccc3)cc2)O[C@@H]1CO 95675131 DNFBTYFNFJSDKD-PCCBWWKXSA-N 432.542 2.530 0 1 IFAF Cn1cnc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(-c5cccc(F)c5)cc4[C@H]32)c1 95877687 KCRYFEVDGBURHE-WEYGHZABSA-N 442.516 2.765 0 1 IFAF CCOCc1c(C(=O)NCc2cncn2C)cnn1-c1ncc(C)c(-c2cccs2)n1 96273277 SLNXXLUEPYIGAG-UHFFFAOYSA-N 437.529 2.899 0 1 IFAF Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)NC4[C@H]5CC6C[C@H]4CC(O)(C6)C5)n3)c2)cn1 101503400 KADWYJUBGMHRCN-XGXDGCNLSA-N 444.539 2.796 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)C3=C(SCCS3)C2=O)CC1 103273240 GIUCMDVUSWHBMR-UHFFFAOYSA-N 433.599 2.658 0 1 IFAF O=C(NC1[C@H]2CC3C[C@H]1CC(O)(C3)C2)c1cccc(N2CCC(O)(C(F)(F)F)CC2)n1 139714052 HZGHCNHMJRLODL-QTKDSJGBSA-N 439.478 2.645 0 1 IFAF CC(=O)OC[C@@]1(CCO)CC[C@]2(O1)[C@@H](C)CC[C@@H]1[C@]2(C)CC[C@@H](OC(C)=O)[C@@]1(C)CO 238761099 IARLCBWNSASOPX-XTLVLPLUSA-N 440.577 2.996 0 1 IFAF Cc1nn(C)cc1[C@]1(CN2CCOCC2)N[C@H](C)Cc2cc(Br)c(F)cc21 587759088 RZANTLJJFISZGQ-ZUOKHONESA-N 437.357 2.740 0 1 IFAF CN(c1ccc(-c2csc(/C(=C/c3ccccc3O)C(N)=O)n2)cc1)S(C)(=O)=O 587923677 DGAKZFAAVVWLSH-LFIBNONCSA-N 429.523 2.937 0 1 IFAF CCOc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)cc3)sc2n1 1857588134 CMMQADPPZQOPCQ-UHFFFAOYSA-N 425.558 2.659 0 1 IFAF CC1(C)C=Cc2c(ccc3c2N=C2C(C)(C)[C@H]4C[C@@]56CCCN5C(=O)[C@@]4(C[C@]23O)NC6=O)O1 2356710726 PYHKDROAWLAEDE-UVZSNKINSA-N 447.535 2.824 0 1 IFAF CC(=O)CCC(=O)N1CCC([C@]2(Cc3cccc(F)c3)NC(=O)N(CC(C)C)C2=O)CC1 12098944 PUAMNEBMNVGVNQ-DEOSSOPVSA-N 445.535 2.923 0 1 IFAF N[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccc(F)cc1 28823761 GWMPMXXJEAVCDZ-YJBOKZPZSA-N 426.423 2.639 0 1 IFAF COC(=O)[C@@H]1C[C@@H](NC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 36221598 WBBOTIMHGGUERU-ASUQIVHDSA-N 431.485 2.573 0 1 IFAF O=C1c2[nH]ncc2[C@@H](C2CC2)N(S(=O)(=O)c2ccc(C(F)(F)F)nc2)[C@H]1C1CC1 49088950 LWOGRYWBSQJZQD-CVEARBPZSA-N 426.420 2.940 0 1 IFAF COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCNC[C@H]1c1ccccc1 73162929 CLBCWRSUIAHSED-ROUUACIJSA-N 432.450 2.925 0 1 IFAF O=C(O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1CCc1ccccc1 95879523 AAFIBDICVXJTPY-ZQRMPTRQSA-N 430.504 2.806 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(Cc2ccccc2)[C@@H](C(=O)NCC2CC2)[C@@H]1CO 95880831 XKQSDEMXEMVSCG-NUJFCKAYSA-N 433.552 2.571 0 1 IFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1)Nc1ccc(Cl)cc1 95907522 ZIIDAXHAJQDRGN-QRVBRYPASA-N 432.908 2.585 0 1 IFAF COc1cc(Nc2ncnc(Nc3ccccc3NS(C)(=O)=O)n2)cc(OC)c1OC 96273904 TYTKIJGCEADWHX-UHFFFAOYSA-N 446.489 2.756 0 1 IFAF C[C@@H](N1CCn2cc(C(F)(F)F)nc2C1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F 169339813 BKQMJAQDNXATDF-KZULUSFZSA-N 442.392 2.564 0 1 IFAF CC1(C(=O)N[C@H]2CC[C@H](CCN3CCN(c4cccc5c4OCO5)CC3)CC2)COC1 261163282 RGOWASQQDQKEKM-WGSAOQKQSA-N 429.561 2.639 0 1 IFAF CC(=O)N[C@@H]1CCN(C(=O)[C@@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)C1 299880172 LUXKLXZSTIOJRU-YFVAEKQCSA-N 426.542 2.643 0 1 IFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCCC34CC4)n2)cc1OC(F)F 653667558 MLCMZYLJPYTDPI-KBPBESRZSA-N 430.459 2.833 0 1 IFAF COc1ccccc1CNC(=O)[C@H]1CN2CC[C@H]1C[C@H]2Cn1cc(-c2ccccc2)nn1 2356301734 XQPRENJEALSDNB-BVSLBCMMSA-N 431.540 2.981 0 1 IFAF CC(=O)OC[C@]12[C@@H](CCC[C@]1(O)CO)[C@@](C)(CCC1=CCOC1)[C@@H](C)C[C@H]2OC(C)=O 2356651876 GTBTVMOLLHZSHO-ZETYHGMJSA-N 438.561 2.774 0 1 IFAF COc1ccc(C(=O)c2c3ccc(OC)cc3[n+]([O-])n2Cc2ccc(C(N)=O)cc2)cc1 36387406 PANJGRFGKYAMKL-UHFFFAOYSA-N 431.448 2.670 0 3 IFAF CNS(=O)(=O)Cc1ccc2[nH]cc(CCN3CC[C@@H](CNCc4ccccc4)C3)c2c1 3826485 MGCUTECDFDAQCK-NRFANRHFSA-N 440.613 2.871 0 1 IFAF O=S(=O)(c1ccc(-c2ccnc(Nc3cc(F)cc(F)c3)n2)cc1)N1CCNCC1 13588911 HBYPREBTROOPQE-UHFFFAOYSA-N 431.468 2.759 0 1 IFAF COc1c(C)cnc(C[S@@](=O)c2nc3ccccc3n2CCN2CCOCC2)c1C 13820802 ZBOAVKJLHNIWDW-PMERELPUSA-N 428.558 2.697 0 1 IFAF COc1ccccc1C(=O)N[C@@H]1N=C(c2ccccc2)c2cc(N)cc3c2N(CC3)C1=O 13835633 IRYRZMDNUGMWSV-QHCPKHFHSA-N 426.476 2.774 0 1 IFAF COc1ccc(NC(=O)N[C@@H]2CCN3C(=O)[C@H](CC4CCCCC4)NC(=O)[C@H]3C2)cc1 25198094 BMOKIWRQTYMXCS-YZGWKJHDSA-N 428.533 2.645 0 1 IFAF biogenic CN1CCN(c2c(F)c(-n3cccc3)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 29399358 JSUOUYGFNYXRDC-UHFFFAOYSA-N 428.439 2.855 0 1 IFAF Cc1ccc(CCC(=O)N[C@@]23CCC(=O)[C@@H]4Oc5c(O)ccc6c5[C@@]42CCN(C)[C@@H]3C6)cc1 36221611 PYNREKIOUOZLTH-NVSKSXHLSA-N 446.547 2.810 0 1 IFAF COc1cccc(N2CCN(C3=C(Cl)C(=O)N(c4ccnc(Cl)c4)C3=O)CC2)c1 64728525 NLCXTDPWHOLASF-UHFFFAOYSA-N 433.295 2.889 0 1 IFAF COc1ccc(CCNc2nc(N3CCN(c4ncccn4)CC3)ncc2C)cc1OC 82212963 LZMFRZMLNMKJHS-UHFFFAOYSA-N 435.532 2.573 0 1 IFAF O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1cccc(F)c1 95893382 ZREAYMGOGQLYFI-BHDDXSALSA-N 439.487 2.960 0 1 IFAF Cc1nnc(-c2ccc([C@H]3CN(c4nc(-c5ccncc5F)cc(=O)n4C)CCO3)cc2)o1 113089857 DDUPYGWUKNTJCL-HXUWFJFHSA-N 448.458 2.918 0 1 IFAF CN1C[C@H]2CN(Cc3ccc4cc5c(cc4n3)C[C@]3(C5)C(=O)Nc4ncccc43)C[C@H]2C1 169703608 ZWDXVXXJCSEOJC-UNVFRBQDSA-N 425.536 2.612 0 1 IFAF O=C(O[C@@H]1[C@@H](O)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5)c1ccc([N+](=O)[O-])cc1 203402102 MALJMCIIEURZLS-GUGJDKNPSA-N 436.420 2.522 0 1 IFAF CCOC(=S)OCCCCC[C@H](NC(=O)[C@@H]1CCCC(=O)N1)C(=O)Nc1ccccc1 205041922 PUENFUNUWKSIGX-ROUUACIJSA-N 449.573 2.677 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cc(N4CCOC[C@@H]4C)ncn3)C2)cc1 261128140 KQCYLPXPUNDIBE-XGHQBKJUSA-N 425.533 2.557 0 1 IFAF NCCCC[C@H](NC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H]1C[C@H]2CC[C@H]1C2)C(=O)O 473135312 HKPGTWCJLYFZSN-VYJAJWGXSA-N 436.597 2.512 0 1 IFAF COc1cc2c3c(c1)O[C@@H](c1ccc(N4CCN(CCO)CC4)cc1Cl)[C@@H](C2)C3=O 587418425 HKAFYCDRIUIBSR-MBSDFSHPSA-N 428.916 2.952 0 1 IFAF O=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccc(F)cc3)CC2)n1 653714301 YKNWQDMQUXWMCX-UHFFFAOYSA-N 428.493 2.952 0 1 IFAF CCOC(=O)[C@H]1CCN(Cc2ccccc2)C[C@]12N[C@H](C(=O)O)Cc1cc(C)c(O)cc12 963494265 ZMLRSSHFUPQDCA-QVNIBDNGSA-N 438.524 2.580 0 1 IFAF O=c1n(Cc2ccccc2)c2sc3c(c2c2ncnn12)CCN(CC1CCOCC1)C3 1772656106 ANUHVXTXGNXMTG-UHFFFAOYSA-N 435.553 2.939 0 1 IFAF NCCCCCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1 1857556984 CRXDAGRGKFPOJT-QFIPXVFZSA-N 438.572 2.989 0 1 IFAF O=C(N[C@H]1CCN(CC2CC2)C1)c1cc(Cn2c(=O)nc(O)c3ccccc32)ccc1F 1857587930 ZKLQWWOVTJLLRS-KRWDZBQOSA-N 436.487 2.504 0 1 IFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@H]1CCCO1)C(=O)NC)CC(C)(C)O2 760364 USEVFTNQNDKTFD-SCTDSRPQSA-N 433.549 2.610 0 1 IFAF CCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCn2ccc3ccccc32)cc1 11938483 COKSVGUCBZFFNM-QHCPKHFHSA-N 434.540 2.547 0 1 IFAF COc1ccc(C(=O)[C@@H]2[C@H]3[C@H](C(=O)[C@H]4OC[C@@H]3O4)[C@@H]3C=Cc4ccccc4N32)c(OC)c1 13813063 SENZXLJEQCKYHY-GODXXOFPSA-N 433.460 2.727 0 1 IFAF N[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1c1ccc(F)cc1 27410881 GWMPMXXJEAVCDZ-QAPCUYQASA-N 426.423 2.639 0 1 IFAF CCc1nc(C(=O)N[C@H](COCc2ccccc2)C(=O)NCCCN2CCCC2)cs1 82074494 UZOYNIFNKRAJSV-LJQANCHMSA-N 444.601 2.623 0 1 IFAF O=C(Nc1ccc(F)cc1)NC1CCN(CCn2c(=O)ccc3ncc(F)cc32)CC1 299832207 SSUUKXOPINTHDW-UHFFFAOYSA-N 427.455 2.961 0 1 IFAF COC(=O)c1cc(Br)c2[nH]c(-c3cc(S(N)(=O)=O)ccc3F)nc2c1 587142006 ILJSTOZNPZWGKQ-UHFFFAOYSA-N 428.239 2.566 0 1 IFAF O=C(O)Cn1cc(I)c(-c2nc3c(Cl)ncc(Cl)c3[nH]2)n1 587185664 MJHPTYWMDZAJAY-UHFFFAOYSA-N 438.012 2.817 0 1 IFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(S(=O)(=O)NCCCC(=O)O)cc1)[C@@H](C2)C3=O 587447914 GJHCHJQIBMSNLS-JTSKRJEESA-N 445.493 2.501 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@](CS(=O)(=O)N(C)C)(C(F)(F)F)N1 587702011 DESTXWWPAXEPOX-AMIZOPFISA-N 433.265 2.771 0 1 IFAF CC(=O)Nc1cccc2c1c([C@@]1(C)NCCc3ccc(C(=O)N(C)C)cc31)cn2CC(=O)O 962922761 HJXTTWGYPJTFIX-VWLOTQADSA-N 448.523 2.795 0 1 IFAF CCOC(=O)C1=C(c2ccccc2)NC(=O)N[C@H]1c1ccc(NC(=O)CCC(=O)O)cc1 1857754148 FSXMMLOJRNYRLU-NRFANRHFSA-N 437.452 2.818 0 1 IFAF COc1ccc2nc(CO[C@@H]3CN(Cc4ccc(S(C)(=O)=O)cc4)C[C@H]3F)[nH]c2c1 2356307553 BLIJOTCTRVRJAF-YLJYHZDGSA-N 433.505 2.714 0 1 IFAF O=C(Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1)NC(c1ccccc1)c1ccccc1 61908296 FNPPVNJTUJHDNM-YESZJQIVSA-N 426.498 2.632 0 3 IFAF CCN(CC)c1ncnc2c1ncn2[C@H]1CN(Cc2ccccc2)C[C@@H](COC(C)=O)O1 61926898 AULMCZFLKRYLIJ-VQTJNVASSA-N 438.532 2.635 0 3 IFAF CNC(=S)N(CCCN1CCCC1=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N(C)C)cc21 765334 MEZPRNWKJDHMKT-GOSISDBHSA-N 446.617 2.809 0 1 IFAF COc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)c1cnccn1 768400 NFTWVSJYKCTIND-IRLDBZIGSA-N 446.507 2.602 0 1 IFAF COC(=O)C[C@H](NC(=O)OCc1ccccc1)[C@@H](C(C)=O)C(=O)OCc1ccccc1 5835510 PSPFLYBTFUPGPA-PZJWPPBQSA-N 427.453 2.793 0 1 IFAF Cc1c(C(=O)Nc2ccccc2Cl)sc2ncn(CC(=O)N3CCOCC3)c(=O)c12 9495169 ZVZWOIQJAIBKAM-UHFFFAOYSA-N 446.916 2.531 0 1 IFAF CCOC(=O)[C@@]1(N2CCN(Cc3ccc(Cl)cc3)CC2)Cc2ccccc2NC1=O 26265848 ONVXPMIEVKKVER-HSZRJFAPSA-N 427.932 2.954 0 1 IFAF CCc1c2c(nc3ccc4c(c13)C[C@@H](C)O4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC 28470923 KRFSBASBXJUKNW-YDBLSZJJSA-N 432.476 2.965 0 1 IFAF O=C(Cc1ccc(F)c(C(F)(F)F)c1)Nc1cccc2c(=O)n([C@H]3CNC[C@@H]3O)ccc12 43064325 XGXFLZNXZMMWLK-OALUTQOASA-N 449.404 2.846 0 1 IFAF O=c1ccn([C@H]2CC[C@@H](CO[P@](=O)(Oc3ccccc3)Oc3cccnc3)O2)c(=O)[nH]1 43075451 XDBQBACBOMSSGX-VRKJNYRMSA-N 445.368 2.892 0 1 IFAF O=C(Nc1ccc(N(CCO)CCO)cc1)c1c[nH]c2cc(Cl)cc(Cl)c2c1=O 73277580 SKZQIZSEIJUFOR-UHFFFAOYSA-N 436.295 2.878 0 1 IFAF Cc1ccccc1-c1ccc([C@H]2[C@H]3CN(C(=O)c4cccnc4)CC(=O)N3[C@H]2CO)cc1 95662673 PWWGPPAFJNXYSE-CUYJMHBOSA-N 427.504 2.868 0 1 IFAF CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)CC1CC1)[C@@H](C)CN([C@@H](C)CO)C2=O 95847990 YPEUNMUBQKYHPM-XGHQBKJUSA-N 446.592 2.778 0 1 IFAF COC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)c4ccccc4)cc3C(=O)N2C)O1 95889064 YMMCQQLHTFZNMG-HFSMHLIXSA-N 438.480 2.883 0 1 IFAF O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1Nc1cccc(OCCNc2cnccn2)c1 103271399 KGJWKDFUFAXPGB-UHFFFAOYSA-N 440.463 2.928 0 1 IFAF C[C@@H]1C[C@@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 169291898 KLPPCDHCQOJYKU-BKBOFEOXSA-N 437.584 2.825 0 1 IFAF CN(C)S(=O)(=O)c1cccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c12 587162185 UHJAZJGOTRYFRG-UHFFFAOYSA-N 434.884 2.913 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2cnn(C)c2C)N[C@@H](C)Cc2cc(Br)c(F)cc21 587761615 BGNBSDWHTIWDLQ-APBUJDDRSA-N 438.297 2.540 0 1 IFAF CCn1ccc(C(=O)C[C@@]2(C(=O)OC)N[C@@H](C)Cc3ccc(F)c(Br)c32)n1 587764446 PZQNYIIVWPQLJY-JEOXALJRSA-N 438.297 2.980 0 1 IFAF O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccc(F)c(F)c3[nH]2)n1 1857546816 NMVCGKNFKFBKLO-UHFFFAOYSA-N 444.417 2.668 0 1 IFAF COc1ccc(-c2ccco2)cc1[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 1857636952 QDCAHXKFQIQXJX-MBDNFAEBSA-N 432.425 2.822 0 1 IFAF O=C1CCN=C(SCc2cc(=O)oc3cc(OS(=O)(=O)c4ccccc4)ccc23)N1 1857644327 DPZYHDNGPLIDDO-UHFFFAOYSA-N 444.490 2.670 0 1 IFAF COc1cc(CCC(=O)C[C@@H](OC(C)=O)[C@@H](O)Cc2ccc(O)c(OC)c2)ccc1O 2356362121 ATXLJCIFXHBJMJ-NZQKXSOJSA-N 432.469 2.542 0 1 IFAF COc1ccc(-c2noc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)cc1 3007404 LXAYWXHBTYQZBJ-UHFFFAOYSA-N 448.527 2.705 0 3 IFAF COc1ccc(C[C@]2(CCC(=O)N(C)CCn3nc(C)cc3C)CCC(=O)N2)c(F)c1 11966050 NTAAIXXXNLADCW-HSZRJFAPSA-N 430.524 2.778 0 1 IFAF COc1cc(C)c2c(c1C)Oc1c(c(COC(C)=O)c(O)c3c1[C@@H](O)OC3=O)OC2=O 14514380 SRDNMEWJNORVFP-NRFANRHFSA-N 430.365 2.567 0 1 IFAF biogenic COc1ccc(CNC(=O)C[C@@H]2CCCCN2c2ccnc(-n3ccnc3)n2)cc1OC 35271144 XBKKUUPXEKAGJX-SFHVURJKSA-N 436.516 2.745 0 1 IFAF Nc1cc2ccc1Oc1cc(cc(Br)c1O)CCNC(=O)CCNC(=O)CC2 36472927 GGXMZDGJOAHEGN-UHFFFAOYSA-N 448.317 2.640 0 1 IFAF COc1cc(-c2nc(N(C)CC(C)C)ncc2C(=O)N2CCOCC2)cc(OC)c1OC 82143314 JHULWEOQQPJVHG-UHFFFAOYSA-N 444.532 2.734 0 1 IFAF COCCNC(=O)c1cnc(NCCNC(C)=O)nc1-c1ccc(-c2ccccc2)cc1 82160121 XTVFUXRRVDXPGZ-UHFFFAOYSA-N 433.512 2.735 0 1 IFAF O[C@](Cc1cn(Cc2ccccc2Cl)nn1)(Cn1cncn1)c1ccc(F)cc1F 84617284 CEKBUFILVLSNKG-HXUWFJFHSA-N 430.846 2.980 0 1 IFAF O=C(c1ccncc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95798161 KMROYMYNBGOWDL-WMTXJRDZSA-N 431.467 2.699 0 1 IFAF CN1C(=O)CCN(C2CCCC2)c2nc(Nc3ccc(N4CCC(O)CC4)cn3)ncc21 114230172 WUDDKNUPJTYVAB-UHFFFAOYSA-N 437.548 2.692 0 1 IFAF Cc1cc(C(C)C)nc(N2C[C@@H]3CN(C(=O)c4c(F)cccc4-n4nccn4)C[C@H]3C2)n1 116823785 MLPNIVFDHFCMQJ-IRXDYDNUSA-N 435.507 2.837 0 1 IFAF CC(=O)CCCCNC(=O)[C@@H]1[C@@H]2C=C[C@H]([C@H]1C(=O)NCCCCN1CCCC1)C21CC1 168404551 HJWILZNILADJLW-DXBBTUNJSA-N 429.605 2.683 0 1 IFAF COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(Cl)c(NC[C@@H]2CCOC2)n1 169705071 UXPWORMTIRDNKG-AWEZNQCLSA-N 447.923 2.803 0 1 IFAF O[C@H]1CCC[C@@H]1n1c2cnccc2c2cnc(Nc3ccc(N4CCNCC4)cn3)nc21 169706846 MAZYMHDZBKSRMW-ICSRJNTNSA-N 430.516 2.614 0 1 IFAF NC(=O)C1(c2ccccc2CCc2nc(Nc3cnn(C4CNC4)c3)ncc2Cl)CC1 211085808 HQRUNGNEQLUCLO-UHFFFAOYSA-N 437.935 2.517 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@](CS(=O)(=O)N(C)C)(C(F)(F)F)N1 587704258 IDNONKHSSYVOFJ-OQPBUACISA-N 433.265 2.771 0 1 IFAF O=S(=O)(c1ccc2c(c1)c(=NCc1ccccc1)[nH]n2C1CC1)N1CCC(O)CC1 1911571851 BGKXRMIDASUYRM-UHFFFAOYSA-N 426.542 2.551 0 1 IFAF COc1cccc2nc(C[C@H]3CN(S(=O)(=O)c4ccccc4)CC[C@@H]3CC(=O)O)[nH]c12 2356752433 OJPKLKMPRLWUGR-CVEARBPZSA-N 443.525 2.916 0 1 IFAF O=C(C(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1cccc(C(F)(F)F)c1 199718209 PNZHRJFQJIWUOV-UHFFFAOYSA-N 444.406 2.560 0 3 IFAF COc1ccccc1-n1c(SCC(=O)NCc2ccco2)nc2c(c1=O)SCC2 2719824 BUINJHASLBBQMM-UHFFFAOYSA-N 429.523 2.891 0 1 IFAF N=C(N)c1ccc(NC(=O)CCC(=O)N[C@@H](CC(=O)O)c2cnc3ccccc3c2)cc1 13741906 KDXUYDLPEDTZOU-IBGZPJMESA-N 433.468 2.570 0 1 IFAF O=C(O)C(=C1OCOC1=C(C(=O)N1CCC[C@H]1C(=O)O)c1ccccc1)c1ccccc1 14826834 KESWVSRYMSRQLW-KRWDZBQOSA-N 435.432 2.974 0 1 IFAF biogenic COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95714541 IHCNHOZBELGNPI-JLHGSKIFSA-N 448.585 2.692 0 1 IFAF Cc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O 95715641 ZNVMAPBNCMTEDW-HMFYCAOWSA-N 432.586 2.992 0 1 IFAF CNC[C@@H]1Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@H]1C 95833042 VOUNMKNYFUXNQJ-SXGZJXTBSA-N 444.507 2.909 0 1 IFAF C[C@@H](c1ccccc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)S(=O)(=O)Cc1ccccc1 142826903 WPEMLCPBPNRNQQ-KRWDZBQOSA-N 439.537 2.936 0 1 IFAF CCS(=O)(=O)Nc1ccc(OC2CCOCC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146685627 JIJWTCHBAPFVMX-UHFFFAOYSA-N 431.514 2.853 0 1 IFAF COCCOCC(=O)N1CC=C(c2ccc(NC(=O)N3Cc4ccccc4C3)cn2)CC1 166529732 POUUKPMIOUQLEY-UHFFFAOYSA-N 436.512 2.908 0 1 IFAF COc1cccc(CN2CCN(C(=O)c3cc4[nH]c(=O)c5ccccc5c4n3C)CC2)c1 169352936 SBKROWGVYPNEHV-UHFFFAOYSA-N 430.508 2.986 0 1 IFAF C[C@@]1(c2ccccc2)CC(=O)N(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)C1=O 473083685 CXCPAGXXMATBFX-QHCPKHFHSA-N 425.916 2.705 0 1 IFAF CCN(CC)S(=O)(=O)c1ccc(N2CCCCC2)c(-c2nc3c(N)ncnc3[nH]2)c1 586931286 ZYKFUUMNALFQAU-UHFFFAOYSA-N 429.550 2.623 0 1 IFAF Cc1ccc(/C=C/S(=O)(=O)NCc2nc3ccc(CN4CCOCC4)cc3[nH]2)cc1 586941159 PKKTWTAQFMWLSF-MDWZMJQESA-N 426.542 2.794 0 1 IFAF O=C(O)c1cnc2n(c1=O)C=CC[C@]21Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587348753 SDDRCEZCVVHAGE-WZONZLPQSA-N 434.379 2.915 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CCCC[C@@H]2N2CCS(=O)(=O)CC2)N1 587842887 GZNGNKLLVREWNK-VMDGZTHMSA-N 445.398 2.991 0 1 IFAF O=C(O)[C@@H]1Cc2cc(F)ccc2[C@]2(C[C@H](C(=O)O)Oc3ccc(Br)cc32)N1 962918615 IVTHPZHTDUPSSN-GMBSWORKSA-N 436.233 2.666 0 1 IFAF CCOC(=O)[C@H](C(C)=O)[C@@H](C(=O)OCC)[C@@]1(C)NCCc2c(OC)ccc(Cl)c21 963269253 HDPZQNNWKOQNHQ-MMOPVJDHSA-N 425.909 2.657 0 1 IFAF NC(=O)c1c(NC(=O)c2ccc(CN3CCOCC3)cc2)sc2c1CCC[C@@H]2CCO 1772625925 CVEDGTUAHGHAGO-MRXNPFEDSA-N 443.569 2.734 0 1 IFAF CC[C@H](C)C(=O)O[C@@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@H](O)C[C@H](O)CC(=O)OC)[C@@H]21 2356442852 RWPDTNZREPBAOE-XVARRQCMSA-N 438.561 2.529 0 1 IFAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cnccn3)[C@H](C)[C@H]2[C@H]1O 2356577987 ZKOUFEFTQCQHOR-BSEPRXNOSA-N 430.593 2.903 0 1 IFAF CC[C@@H]1CCCCN1CCNC(=O)CCS(=O)(=O)c1ccc(Br)cc1 8662541 XLQFAQQLUIJNFN-MRXNPFEDSA-N 431.396 2.994 0 3 IFAF O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1 27520776 QZGLUUHBLOQISE-OAQYLSRUSA-N 449.484 2.687 0 1 IFAF O=C(O)COc1ccc(Cl)cc1CN1CCCN(S(=O)(=O)c2ccccc2)CC1 35879637 QPKLSOHWYXCVTB-UHFFFAOYSA-N 438.933 2.700 0 1 IFAF O=C(O[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1cccnc1 40915657 RCYXOZUZNZBWFM-RTOPKKFASA-N 446.503 2.785 0 1 IFAF Cc1nnc(C)n1C1CCN(CC[C@H](NC(=O)[C@@H]2CCOC2)c2cccc(F)c2)CC1 49050820 HMDFNHCNLXLHGK-KNQAVFIVSA-N 429.540 2.955 0 1 IFAF NCCCCN(CCCNC(=O)/C=C\c1ccc(O)cc1)C(=O)/C=C\c1ccc(O)cc1 85888726 SFMLRCDOOPCKCM-SFGFDRCGSA-N 437.540 2.898 0 1 IFAF CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H]1C 95666814 IYBONAPYVNZMDF-VWKPWSFCSA-N 448.564 2.571 0 1 IFAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@@H]1CO 95675185 WYLNQZCZILOHII-RCCFBDPRSA-N 441.450 2.914 0 1 IFAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H](N)C3CC3)nc1-2 587255466 HBYBVXNYRJPVGU-OAHLLOKOSA-N 429.463 2.896 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn([C@@H]3CCS(=O)(=O)C3)c2)N1 587847112 WKQTWSXIFWQWQE-JUKMUDQWSA-N 428.327 2.768 0 1 IFAF O=C(O)C1=C[C@]2(N[C@H](C(=O)O)Cc3cc(F)ccc32)c2ccc(Br)cc2O1 962913134 QRAIZECWCDBMOB-IFXJQAMLSA-N 434.217 2.792 0 1 IFAF O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@]2(N1)C(=O)Nc1c(F)cc(Br)cc12 963227016 LRKZLHNVRSYQSN-UZLBHIALSA-N 442.244 2.931 0 1 IFAF CC(=O)N1CCN(c2cccc(-c3cc(C(F)(F)F)c4c(N)ncnn34)c2)C(=O)C1(C)C 1772629079 SADJLFLGZBYVDQ-UHFFFAOYSA-N 446.433 2.971 0 1 IFAF CCCCC[C@@H](C(=O)NCNC(=O)[C@@H]1CC[C@H](c2ccccc2)O1)[C@@H](CC)N(O)C=O 1857580862 QWJSNJDBDYZPHJ-NCYKPQTJSA-N 433.549 2.919 0 1 IFAF CC(=O)OCC[C@]1(CO)CC[C@]2(O1)[C@H](C)CC[C@@H]1[C@](C)(COC(C)=O)[C@@H](O)CC[C@]12C 2356627865 YVZWXZJOBRCDOQ-OUBPTCFTSA-N 440.577 2.996 0 1 IFAF CS(=O)(=O)c1ccc(CNC(=O)[C@@]2(C(F)(F)F)C/C(=C/CCO)CCCO2)cc1 13829195 VIZDLFSGEMIVID-DCHWLEDHSA-N 435.464 2.517 0 3 IFAF CCS(=O)(=O)N1CC(=O)N(c2cc(C)ccc2C)[C@](C)(C(=O)NC2CCCCC2)C1 8619121 YIQKDYPMWCQNPF-QFIPXVFZSA-N 435.590 2.509 0 1 IFAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+](C)cc2)cc1 13443066 GJEPQTOOGGNJLG-UZUQRXQVSA-O 445.543 2.612 0 1 IFAF COCc1c[nH]c(-c2ccc(OC[C@H](O)CNCCc3ccc(OC)c(OC)c3)cc2)n1 26017058 VCZOJHDSELRWFA-HXUWFJFHSA-N 441.528 2.812 0 1 IFAF COc1ccc(-c2nc(S(=O)(=O)CS(C)(=O)=O)[nH]c2-c2ccc(OC)cc2)cc1 28219478 WBMRQEAORRIRPK-UHFFFAOYSA-N 436.511 2.537 0 1 IFAF Cc1nn(C)c(N(C)C(=O)CNCCCN2CCCC[C@H]2C)c1C(=O)c1ccccc1F 29391932 GGEQDQCYQDLBJR-QGZVFWFLSA-N 443.567 2.916 0 1 IFAF CC[C@H](NC(=O)c1ccc(OCc2ccccn2)c(C(F)(F)F)c1Cl)C(=O)C(N)=O 58638820 VMSZYKRQEOLBRN-LBPRGKRZSA-N 443.809 2.896 0 1 IFAF in-vitro CC[C@H](C)NC(=O)c1cnc(N2CCOCC2)nc1-c1cc(OC)c(OC)c(OC)c1 82144393 ZIZDFAFRLJMPDU-AWEZNQCLSA-N 430.505 2.534 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@H](OC)[C@H](C)CN(C(=O)C1CC1)[C@@H](C)CO2 95679635 WBTZDXVQGRMGSH-XFQAVAEZSA-N 445.560 2.778 0 1 IFAF CCCN(C)C[C@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C 95726212 OJRDZACXYZFMIB-JKIFEVAISA-N 449.411 2.560 0 1 IFAF CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(CN(C)C)o1 101161400 JNFGKZOMLHBPSR-OAHLLOKOSA-N 440.500 2.651 0 1 IFAF O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cccc(-c3n[nH]c(=O)o3)c2)n[nH]1 143163680 CTCOTKRHBCJOKJ-GOSISDBHSA-N 446.467 2.948 0 1 IFAF C[C@@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ncc(Br)cc1F 221676945 YTKUKOMQKYDZGC-DNSOKLHBSA-N 444.236 2.791 0 1 IFAF CC(C)[C@H](O)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 261070889 AAPCMUAAQFZHRZ-IPJJNNNSSA-N 431.577 2.619 0 1 IFAF Cc1c(Br)cnc2[nH]c(CNC(=O)CNC(=O)OCc3ccccc3)nc12 587226562 BIYUNEFLWZRSPP-UHFFFAOYSA-N 432.278 2.571 0 1 IFAF CCOC(=O)C1=CN(C)C(=O)C[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587341779 XSCYQXSPDUSQRV-NZQKXSOJSA-N 425.412 2.938 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn([C@H]3CCS(=O)(=O)C3)c2)N1 587843955 KXCCMFWWCQHKFM-ANTHHZPCSA-N 428.327 2.768 0 1 IFAF CC1=C[C@H](CNC(=O)c2ccccn2)[C@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356308036 LKNXZPGZTVVXCC-BDTNDASRSA-N 442.604 2.505 0 1 IFAF CCCCCOC1(OC)C(Br)=CC(O)(CC(N)=O)C=C1Br 13371017 MOVFJJINDJVLDR-UHFFFAOYSA-N 427.133 2.714 0 1 IFAF biogenic COc1ccc(C[C@@H]2COC(=O)[C@@]2(Cc2ccc(OC)c(OC)c2)OC(C)=O)cc1OC 14646903 NPBCPNXLLFVLDR-KOSHJBKYSA-N 444.480 2.981 0 1 IFAF biogenic CC(C)(C)OC(=O)N[C@](C)(Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O 29394572 YWNMWDMPRXDQSP-NTKDMRAZSA-N 425.529 2.725 0 1 IFAF Cc1cccc2c1O[P@](=O)(OC[C@H]1C[C@@H](F)[C@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 40786174 IYKVVAGXWCLMQP-KDCMWAEUSA-N 436.336 2.788 0 1 IFAF O=C(NCc1ccccc1)OC[C@H](O)Cn1cc(CN2CCC(c3ccccc3)CC2)nn1 73198554 GXPRLRVJFRBHSS-XMMPIXPASA-N 449.555 2.945 0 1 IFAF O=C(N[C@H](Cc1ccccc1)C(=O)N1CCCNCC1)c1csc(-c2ccccc2)n1 82069055 QMEQDAWJJXXXCQ-HXUWFJFHSA-N 434.565 2.973 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3cc(C)on3)cc2OC[C@H](C)N(C)C[C@H]1C 95690835 SSJRVKKQRIQXRQ-WIEQDCTASA-N 444.532 2.671 0 1 IFAF O=[n+]1[nH]c2c(I)cnn2c2cc(NCCc3ccccc3)ccc21 377845080 XILOBWSQPZAQJB-UHFFFAOYSA-N 432.245 2.989 0 1 IFAF Cc1cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2cc1Br 586942456 VPICFWAIFWCWAE-UHFFFAOYSA-N 438.303 2.884 0 1 IFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc4c(cc3[nH]2)OCCCO4)c1 587230969 KSLOVFRCPFOOED-UHFFFAOYSA-N 438.484 2.672 0 1 IFAF CC(=O)N[C@H](C)c1nc(-c2ccc(OCCc3ccc(OS(C)(=O)=O)cc3)cc2)no1 1772574838 AJOXZBPTWFVRTQ-CQSZACIVSA-N 445.497 2.894 0 1 IFAF Cc1ccn(-c2ncc(Cl)c(=Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)[nH]2)n1 1857609919 DJTGESLMVJPTNY-UHFFFAOYSA-N 441.923 2.604 0 1 IFAF COc1ccc(CNC(=O)[C@H]2CCC[C@H](NCc3c(C)noc3C)CN(C)C(=O)C2)cc1 2356336362 JWTAJAJSQLGYBE-PMACEKPBSA-N 442.560 2.723 0 1 IFAF CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OCN2C(=O)c3ccccc3S2(=O)=O)[C@@H]1C 29550993 QSEIXNMRXREYHZ-HBTZSIKTSA-N 434.470 2.523 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cccnc2SC)C1 82200608 PLOPBYHIYXNVQI-OWYHZJEWSA-N 435.590 2.623 0 1 IFAF O=C(c1cccc(Cc2n[nH]c(=O)c3c2CCCC3)c1)N1CCN(c2ccccn2)CC1 143831689 VTGAOVFIBGQVQP-UHFFFAOYSA-N 429.524 2.597 0 1 IFAF COc1ccc([C@H]2[C@@H](C(=O)c3ccccc3)C(=O)C(=O)N2CCCn2ccnc2)c(OC)c1 169687612 CBNGMSIWABYHTM-VXKWHMMOSA-N 447.491 2.942 0 1 IFAF CN([C@H]1CCCNC1)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)cn2)c(F)c1 224770457 ZKIBTAZCIBCBHO-INIZCTEOSA-N 441.532 2.904 0 1 IFAF Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cccc(I)c2[nH]1 586930984 YIJVXYLCJQMMOG-UHFFFAOYSA-N 443.266 2.702 0 1 IFAF CC[C@@H](c1nc2ccc(C(=O)OC)nc2[nH]1)n1cc(I)c(C)n1 587184064 CHUGZWLNVYPQJF-LBPRGKRZSA-N 425.230 2.853 0 1 IFAF CS(=O)(=O)N(c1ccc([C@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)S(C)(=O)=O 587532019 MHHNVUCZJISLJD-HXUWFJFHSA-N 449.550 2.998 0 1 IFAF CCC[C@]1(CC(=O)N[C@H]2CCOC2=O)N[C@H](C)Cc2cc(Br)c(F)cc21 587742699 LXMSIWJLVADTFI-XNPNBVRTSA-N 427.314 2.940 0 1 IFAF CCCn1ncc(I)c1[C@@H]1N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963511732 UYTWYKMYDOJXCK-DZGCQCFKSA-N 441.269 2.600 0 1 IFAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2c(F)cccc2F)C1 1772622426 YVNRHHFTRMLHTD-GFCCVEGCSA-N 431.443 2.986 0 1 IFAF Cc1cc(N2CCN(CC(C)(C)O)C[C@H]2C)ccc1N1CCN(CC(C)(C)O)[C@H](C)C1 199271956 ICVJTHOENUTLIG-NHCUHLMSSA-N 432.653 2.558 0 3 IFAF CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCC(C)C)c21 2496472 COHHISCSFWDJSM-UHFFFAOYSA-N 445.379 2.684 0 1 IFAF CCOC(=O)C1=C(NC(=O)Cn2cnc3ccccc3c2=O)Nc2ccccc2N=C1CC 6498581 LMEDHCNYZLPVSQ-UHFFFAOYSA-N 445.479 2.896 0 1 IFAF CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(N(C)C)c3C2=O)ccc1OC 13915281 BXVGSZRVMMOLBC-KRWDZBQOSA-N 446.525 2.542 0 1 IFAF COc1c(N2C[C@@H](C(F)(F)F)[C@@H](CO)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 26725476 APVAHXILHVTVCR-NOZJJQNGSA-N 444.381 2.789 0 1 IFAF CC[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 28967651 JSRMFFSKABKZOG-YGRLFVJLSA-N 435.372 2.968 0 1 IFAF Cn1cnc(S(=O)(=O)N2C[C@H]3[C@@H](NC(=O)c4ccc(Cl)cc4Cl)CC[C@H]3C2)c1 68267903 JQITVZJQQZTOCV-PEYYIBSZSA-N 443.356 2.556 0 1 IFAF O=C(NC1CCCCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95866903 JHLLNRPLECHPJE-GPXNEJASSA-N 434.540 2.762 0 1 IFAF CC(C)(O)CNc1ncc(C(=O)N[C@@H]2[C@H]3CC4C[C@@H]2C[C@@](O)(C4)C3)c(C2CCCC2)n1 101585064 GHKHMRLGFSCWHI-NDBGRZMQSA-N 428.577 2.986 0 1 IFAF C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@@]12O 118922689 AISBGAJDNGFBRL-FPMUXIPKSA-N 446.540 2.937 0 1 IFAF Cn1cc(-c2cc(C(=O)N3CC(CO)C3)cc3c2-c2ccccc2[C@]3(O)C(F)(F)F)cn1 144823260 YUXRTDXYIALKLO-JOCHJYFZSA-N 443.425 2.930 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@H]2Cn2ccc(-c3ccc(F)cc3)n2)n1 210611166 BZZDKUXANMBARX-NRFANRHFSA-N 447.474 2.862 0 1 IFAF COc1cc([C@@H]2c3cc4c(c(O)c3[C@H](OC)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC 238765071 JVOKCQZLVJRYCS-TXYQZCGRSA-N 444.436 2.769 0 1 IFAF CCOC(=O)c1nnn(C[C@@]2(C)CC(=O)c3ccc4c(c3O2)CCCC4)c1C(=O)OCC 587517626 RHOKXAGOIUTKNQ-HSZRJFAPSA-N 441.484 2.934 0 1 IFAF Cc1nn(C)c(C)c1[C@]1(CN2CCOCC2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587584010 YFDPYRISTBTBRU-DHLKQENFSA-N 449.507 2.932 0 1 IFAF Cc1c(C(=O)N2CCN(c3ccccc3Cl)CC2)cnn1-c1nc(O)c2c(n1)CCC2 1857583902 RFVVHQHJZNISOO-UHFFFAOYSA-N 438.919 2.781 0 1 IFAF CC(=CC[C@@H]1OC(=O)C=C1C)CC[C@@H]1[C@](C)(O)C[C@H](O)[C@H]2[C@@]1(C)CC[C@@H](O)[C@@]2(C)CO 2356657860 WCXUHQRLXBOHIU-KPBJWILMSA-N 436.589 2.882 0 1 IFAF CC=C(C)C(=O)O[C@@H]1C=C2[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@H]3[C@H](O)C[C@H]4C(C)(C)[C@H]1C[C@@]234 2356780761 GKBCYQZLYMMXKN-FQBBIUMXSA-N 448.512 2.643 0 1 IFAF COCCN1C(=S)N[C@H](c2cccc(C(F)(F)F)c2)C(C(=O)N2CCOCC2)=C1C 13685255 RYTPIAYKGVHCFC-QGZVFWFLSA-N 443.491 2.716 0 3 IFAF O=C(Cc1cccnc1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCCCC1 95667462 DHVQGNZPCDTQLW-ISKFKSNPSA-N 433.552 2.772 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(Cc1ccc2c(c1)OCO2)CC31CN(C)C1 95793700 CUFWAONJTIEPTM-HXUWFJFHSA-N 435.524 2.648 0 1 IFAF CCCN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)N1CCCCC1 95880078 KWYUCBAICVMROB-CJTFWIGWSA-N 435.568 2.901 0 1 IFAF CC1(C)c2cc(C(=O)N[C@@H]3CCS(=O)(=O)C3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21 114800707 DKQLPUORKINFGM-OAHLLOKOSA-N 447.516 2.827 0 1 IFAF CC(C)[C@H](O)C(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1 147693388 AAPCMUAAQFZHRZ-JQVVWYNYSA-N 431.577 2.619 0 1 IFAF COCc1c(-c2cc3cc(C)ccc3s2)c2c(N)ncnn2c1CN1CCNC(=O)C1 217845802 FXSLTUCCEDQAIX-UHFFFAOYSA-N 436.541 2.580 0 1 IFAF CC[C@@H]1COCCN1c1nc(-c2c[nH]c(=N)cc2C(F)F)nc(N2CCOC[C@H]2CC)n1 1857648957 GECIZARQWNMJHA-ZIAGYGMSSA-N 449.506 2.514 0 1 IFAF CO[C@@H]1C=C[C@]23c4cc5c(cc4CN(CCc4ccc(O)cc4)[C@H]2C(=O)N(C)[C@H]3C1)OCO5 2356446546 MNZZTIOCKJEHEP-POWYGARRSA-N 448.519 2.601 0 1 IFAF CCN(CC)C(=O)[C@H](C)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@H]2[C@H]1O 2356673770 UCAOEWRYTXQODZ-CTIJNURQSA-N 430.593 2.903 0 1 IFAF O=C1c2ccccc2[C@@H](c2nnnn2-c2ccc3c(c2)OCCO3)N1Cc1cccnc1 95599118 QMNVEROFWCOCSQ-NRFANRHFSA-N 426.436 2.574 0 3 IFAF COc1c2c(cc3oc(C)cc(=O)c13)OC(=N)[C@H](C(N)=O)[C@@H]2CC(=O)c1ccc(N)cc1 5582341 VRWBXMASPWFWQD-YJYMSZOUSA-N 435.436 2.520 0 1 IFAF CCOc1ccccc1[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCOC)CC(=O)N12 15955128 WIVWELDCWZJQFR-YKSBVNFPSA-N 433.508 2.898 0 1 IFAF biogenic O=C(Nc1cccc(C(F)(F)F)c1)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3ccccn3)CO[C@@H]12 25234084 YOIZDNXZSZFKJU-HZMVEIRTSA-N 437.374 2.614 0 1 IFAF biogenic CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@@H](NCCCC2CCCCC2)C1=O 26182551 CPWOKALQLDEEOB-HKBOAZHASA-N 436.641 2.722 0 1 IFAF N=C(N)c1ccc(C(=O)N[C@H](CC(=O)N2CCC(CC(=O)O)CC2)c2ccccc2)cc1 26185722 WRHITCKEDHEWFL-HXUWFJFHSA-N 436.512 2.545 0 1 IFAF N[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1c1ccc(F)cc1 38906586 GWMPMXXJEAVCDZ-MAUKXSAKSA-N 426.423 2.639 0 1 IFAF CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=S)NC)CC(C)(C)O2 82172699 YDBZZRSECSYWPW-AOIWGVFYSA-N 449.617 2.775 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)CC1CCOCC1)O2 95663884 HVOZUFLAMMHOAO-DFRJIUGTSA-N 431.577 2.693 0 1 IFAF Cc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S2(=O)=O 95715643 ZNVMAPBNCMTEDW-FGSXEWAUSA-N 432.586 2.992 0 1 IFAF O=C(c1ccc2c(c1)OCO2)N1CC2(C1)[C@H](c1ccccc1)[C@H](CO)N2C(=O)C1CCCC1 95869410 WEVUZDJZHPQUAH-NZQKXSOJSA-N 448.519 2.787 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@H](CC(=O)NCC3CC3)O[C@H]1CO2 95892370 KICHFZXSYRHWSE-QFUCXCTJSA-N 443.544 2.722 0 1 IFAF CN(C)C(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@@H]2[C@@H](CO)O1 95899351 RGYFPQTYZPKXAW-ZMUPPCTCSA-N 431.533 2.614 0 1 IFAF COC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@H]2[C@@H](CO)O1 95899989 AHFRCHZABWAFHS-FDGCKHTNSA-N 442.468 2.897 0 1 IFAF CN(c1ccc(Cl)cc1)S(=O)(=O)c1cccc(C(=O)Nc2ccc(C(N)=O)cn2)c1 169311660 URRXAQQHBNCGCP-UHFFFAOYSA-N 444.900 2.911 0 1 IFAF COc1cc2c(cc1OC)[C@@]13CCN(C)/C=C4/[C@@H](C)OC[C@@H]([C@@H]1N2C(C)=O)[C@H]4CC3=O 238736427 MERDGTCHMHALDP-IIWXNPBBSA-N 426.513 2.520 0 1 IFAF C[C@@H]1CC(=O)Nc2c(CCN3CCN(C4=N[S@@](=O)c5ccccc54)CC3)cc(F)cc21 261121948 JRHZMBFEPWEZFP-QLCIJSRNSA-N 440.544 2.915 0 1 IFAF COc1ccc2nc([C@@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2c1 586933927 ZMWGRKGARUFDTG-FQEVSTJZSA-N 430.530 2.883 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(OC(F)(F)F)cc3[nH]2)[C@@H](C)O)cc1 586935638 FQGCXVKOOKGAQM-HWPZZCPQSA-N 445.419 2.871 0 1 IFAF CSCC[C@@H](NS(=O)(=O)c1ccc(C)cc1C)c1nc2c(O)nc(S)nc2[nH]1 586936867 NZKNAVLQTKUZIT-LLVKDONJSA-N 439.588 2.737 0 1 IFAF CC1=C(c2ccc3nc(C4(NC(=O)OC(C)(C)C)CCC(O)CC4)[nH]c3c2)NNC(=O)C1 587237222 MVXAWEXBXIJODZ-UHFFFAOYSA-N 441.532 2.973 0 1 IFAF NC(=O)c1cc([C@]2(c3ccccc3)N[C@@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c[nH]1 962635027 NWDSXBSOHINQBD-NQIIRXRSSA-N 445.397 2.903 0 1 IFAF CN1CCC(CNc2cccc3ccc(-c4nnc5c6c(cnn45)N(C)CCO6)nc23)CC1 1857533968 WZIZMFJEBARBSY-UHFFFAOYSA-N 444.543 2.922 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](C(=O)Nc2ccc(C(=N)N)cc2)C2CCCCC2)cc1 1857636953 QIDLIGWTQKCWQY-HXUWFJFHSA-N 444.557 2.845 0 1 IFAF C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@@]1(C)[C@@H](C3)[C@]2(C)C[C@@H](O)C(=O)C(C)(C)[C@H]2C[C@H]1O 2356415750 VCNAFGMPMGHLGZ-ALPPHYBVSA-N 444.524 2.550 0 1 IFAF CC(=O)OC[C@]12CCC[C@](C)(CO)[C@@H]1[C@@H](OC(=O)c1ccc(O)cc1)CC1=C2COC1=O 2356700486 OSJNWDRTTGIQSH-JVODISISSA-N 444.480 2.523 0 1 IFAF COc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCO)c(OC)c1OC 4205853 NEDQNGINLJPDSS-SJLPKXTDSA-N 434.876 2.566 0 1 IFAF COc1ccc2c(c1)C[C@@H](C(=O)NCCCN1CCN(c3ccccc3F)CC1)CO2 8610505 MYDDKOVLWKFJKA-LJQANCHMSA-N 427.520 2.714 0 1 IFAF COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CCCC3)[C@H](CO)O2)nn1 95797024 ITJYKBHCNFWCLH-JUXOCIIHSA-N 428.533 2.559 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CC3)c2O[C@H]1CN(C)CC1CC1 95822097 MULGLWHDMXCJTJ-QYWGDWMGSA-N 429.561 2.597 0 1 IFAF CN1C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95891947 BPZMSPNAHXLDCN-SLYNCCJLSA-N 438.480 2.723 0 1 IFAF COc1nc(C)nc(NC2=NCC3=C2CN(C(=O)N[C@@H]2C[C@@H]2c2ccccc2)C3(C)C)n1 96172430 PTGMNORFVLQHNU-CRAIPNDOSA-N 433.516 2.669 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3nccc(-c4ccco4)n3)C[C@@H]2C1 116823804 ROMWKCBGVCVNCZ-CALCHBBNSA-N 427.468 2.526 0 1 IFAF Cc1noc(-c2ccccc2C(=O)N2C[C@@H]3CN(c4nc(C)c5c(n4)CCC5)C[C@@H]3C2)n1 116824464 KWUIJSNANKEMLK-CALCHBBNSA-N 430.512 2.841 0 1 IFAF Ic1ccc(CN[C@H]2[C@H]3[C@@H]4[C@@H]5C[C@@H]3[C@H]3[C@@H]2[C@@H]([C@H]53)C42OCCO2)cc1 195325853 RWAPBWHKJIEQJV-JUCZMBJESA-N 435.305 2.880 0 1 IFAF COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]3CC/C(=C/C(=O)OCCN(C)C)[C@@H](C)[C@H]3C(=O)[C@H](O)[C@@H]12 238781575 DFDLSTQZQLKKOB-RBWHCBNQSA-N 449.588 2.609 0 1 IFAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc([C@H](O)c3ccccc3)c2)nc1O 254124508 JAXFDEUXPHRRCK-JOCHJYFZSA-N 442.519 2.648 0 1 IFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@@H](C(=O)OCC)C(=O)C[C@@H]1C(=O)OCC 587476667 ACDZPWPLGUDUFE-LNPFQXMTSA-N 432.469 2.770 0 1 IFAF CCn1cc(C(=O)C[C@@]2(C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)cn1 587767352 YGIDRTSCYORXPR-NSPYISDASA-N 438.297 2.980 0 1 IFAF CC(=O)O[C@@H]1C[C@]2(C)Oc3cc(C)oc(=O)c3C[C@@H]2[C@]2(C)[C@@H](CC(=O)O)OC(C)(C)[C@@H]12 2356741809 SROITTFLAOXWQV-QOLFHZNLSA-N 434.485 2.868 0 1 IFAF O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCO[C@H](CO)CCn1cc2c2ccccc21 3825435 BGVKOUSMQGMSDY-INIZCTEOSA-N 441.487 2.944 0 1 IFAF in-vivo O=C(Cn1c(=O)oc2cc(S(=O)(=O)NCc3ccccc3)ccc21)NC1CCCCC1 9830666 LGGORGLZEOACSB-UHFFFAOYSA-N 443.525 2.522 0 1 IFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCCC(C)C)C(=O)[C@@]31C 15956275 XYWBRSAMTKBAQJ-QKFKETGDSA-N 426.517 2.763 0 1 IFAF biogenic O=C(COc1ccc(OCCNC[C@@H](O)COc2ccccc2F)cc1)N1CCCCC1 29469048 BGHXUZDKGBCOKT-LJQANCHMSA-N 446.519 2.625 0 1 IFAF O=C(Cc1ccccn1)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 95875194 HHLDRMSRJWVWNH-ONTIZHBOSA-N 444.373 2.838 0 1 IFAF O=C(C1CCOCC1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)Nc1ccccc1F 95894771 IJAJLJHCJABWGJ-BHDDXSALSA-N 439.487 2.960 0 1 IFAF CC(C)(C)NS(=O)(=O)[C@H](Cc1ccc(NC(=O)C(=O)O)cc1)c1nc2ccccc2o1 96258559 JJPZNOGLTIGDCA-QGZVFWFLSA-N 445.497 2.853 0 1 IFAF CO[C@H]1CCN(Cc2cc3cc4c(cc3n2C)CCCc2c-4[nH]c(=O)c(C(=O)O)c2O)C1 142828385 SHUHQNHXNHGZNU-INIZCTEOSA-N 437.496 2.647 0 1 IFAF Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@H](Cc2ccc(F)cc2)[C@@H](N)CC3)c1 142889914 CMGYRYFOUICACH-SFTDATJTSA-N 428.533 2.638 0 1 IFAF Ic1ccc(CN[C@@H]2[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3C3(OCCO3)[C@H]6[C@@H]52)cc1 169296545 RWAPBWHKJIEQJV-WDVIBBPFSA-N 435.305 2.880 0 1 IFAF O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccs2)[C@@H]1C(=O)c1cc2ccccc2o1 169690218 RNCLWXWOYQAXGF-WOJBJXKFSA-N 438.505 2.778 0 1 IFAF Ic1c(-c2ccccc2)nc2c(NCCN3CCOCC3)nccn12 473172575 XVQXNCJJSIVVLJ-UHFFFAOYSA-N 449.296 2.745 0 1 IFAF CC(C)[C@@H](CN1CCC(C)(c2cccnc2)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 653899188 ACGTWYAXONAROP-DNQXCXABSA-N 436.600 2.996 0 1 IFAF Cn1cc(-c2ccc(CN3C[C@H](C(=O)N[C@H]4CCCC[C@@H]4O)Oc4ccccc43)cn2)cn1 1857637890 KWEBYQIYZWRWFC-ODGPQVTHSA-N 447.539 2.669 0 1 IFAF OC[C@@H]1[C@H](O)C[C@@H](NCc2ccccc2F)[C@@H]1Cc1ccnc(COc2ccccc2)n1 2356304635 WWGSSKZVGDCFFR-CBJLPSGESA-N 437.515 2.885 0 1 IFAF CC(=C[C@H](O)[C@@H]1O[C@H]2CCC(Cl)=CCC=C(C)[C@@H](O)CC(=O)O[C@H]1C2)CC(=O)O 2356582248 YRWQFUVUGRHGTJ-SOADLSRISA-N 428.909 2.842 0 1 IFAF CNC(=O)[C@H]1Cc2cc(OC)c(OC)cc2CN1C(=O)[C@@H](Cc1ccccc1)n1cccc1 2356764570 RULUKYAAVRBAJH-FGZHOGPDSA-N 447.535 2.989 0 1 IFAF CC(C)=CCc1c(O)ccc2c3c([nH]c12)C(C)(C)[C@@H]1C[C@@]24CCCN2C(=O)[C@@]1(NC4=O)[C@H]3O 2356789412 DGQAGNQOGRVQNZ-SDKAYTNVSA-N 449.551 2.957 0 1 IFAF COC(=O)[C@H]1CC2=C(CN1Cc1ccc(NC(C)=O)cc1)N(Cc1ccc(OC)cc1)[CH]N2 2356820208 NWRHHXNIKPVRDR-HSZRJFAPSA-N 449.531 2.837 0 1 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccc(Cl)s2)CCN1C(=O)CCc1ccccc1 61904459 SWXQCCRTDDDBSK-SFHVURJKSA-N 426.947 2.830 0 3 IFAF CCNC(=O)N[C@@H]1CO[C@@H]2[C@@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@H]21 25227562 PLFUASUIQKMQIG-FUMNGEBKSA-N 427.457 2.881 0 1 IFAF biogenic COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(N(C)C)CC4)cc2)CC3)cc1 40862692 GIKRSGUYKJEHMZ-UHFFFAOYSA-N 445.523 2.733 0 1 IFAF O=C(Cc1nc(-c2ccccc2)n[nH]1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1 49035006 HVYNHYHXIQXJLN-QFIPXVFZSA-N 442.523 2.914 0 1 IFAF CCN(CC)CCN(C)c1ccc(Cn2c(=O)[nH]c3c(N)nc(C(F)(F)F)cc32)cn1 72123387 RMZPNWGHJKRMCJ-UHFFFAOYSA-N 437.470 2.547 0 1 IFAF CCCCOCCCNC(=O)CNC(=O)c1csc(-c2cc(OC)cc(OC)c2)n1 82084784 DWTGBSJOYLLNPA-UHFFFAOYSA-N 435.546 2.880 0 1 IFAF COc1ccc([C@@H]2OC[C@@H](C(=O)c3cc(OC)c(OC)c(OC)c3)[C@H]2CO)cc1OC 85692599 QLEYCCSZYVKRKW-MCFFVMPBSA-N 432.469 2.909 0 1 IFAF biogenic O=C(NC1CCCCC1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccncc3)cc1)[C@@H]2CO 95797235 UNAUWIBTTZCXBK-GPXNEJASSA-N 434.540 2.762 0 1 IFAF Ic1ccc(CN[C@H]2[C@H]3[C@H]4[C@@H]5[C@@H]6C[C@H]4[C@@H]2[C@H]6C2(OCCO2)[C@H]53)cc1 101263638 RWAPBWHKJIEQJV-OOXLKWQUSA-N 435.305 2.880 0 1 IFAF CCS(=O)(=O)Nc1ccc(O[C@@H]2CCCOC2)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146781607 OWIKIYFYTBPQPO-OAHLLOKOSA-N 431.514 2.853 0 1 IFAF COc1cc(OC)cc(N(C[C@@H](O)CN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 204159902 JRZBGTIYYHVJEO-SFHVURJKSA-N 434.500 2.505 0 1 IFAF NS(=O)(=O)c1c[nH]c(-c2nc3c(Br)cc(OC(F)(F)F)cc3[nH]2)c1 586929275 CTSXOYDGOBYQAL-UHFFFAOYSA-N 425.186 2.867 0 1 IFAF COC(=O)c1cc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c(F)c1Nc1ccccc1 586929811 KCRYIOVQTSYNEH-UHFFFAOYSA-N 429.433 2.875 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(S(=O)(=O)O)cc4[nH]3)CC2)cc1 586955148 UYCKOZIREPWEBK-UHFFFAOYSA-N 435.527 2.686 0 1 IFAF CC[C@@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586963460 OEQXPWJNHYTVGD-MRXNPFEDSA-N 449.558 2.631 0 1 IFAF CC(C)(C)OC(=O)N[C@@H](Cc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1)C(=O)O 587555160 OPYVDGQDOFPVGJ-HNNXBMFYSA-N 426.429 2.623 0 1 IFAF COc1ccc(C[C@@H](C)c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1OC 587927531 VXLYSRPENFYVRW-OAHLLOKOSA-N 445.541 2.947 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2ccccc2C)N[C@H](C(=O)O)Cc2c(Cl)cc(F)c(F)c21 962957634 CDYHWQYNXCJLAC-BTYIYWSLSA-N 437.826 2.901 0 1 IFAF CNc1ncnc(Cl)c1[C@H]1c2scnc2C[C@@H](C(=O)O)N1C(=O)OC(C)(C)C 963151545 WXMLPWGHMDZEKW-ONGXEEELSA-N 425.898 2.964 0 1 IFAF CN(Cc1ccccc1)C(=O)[C@@H]1O[C@H](CCN2CCN(c3ccccc3)CC2)CC[C@@H]1O 2356300256 CPUAEVNUBTZPJL-CCDWMCETSA-N 437.584 2.766 0 1 IFAF CC(=O)OC[C@H]1O[C@@]23Oc4cccc(O)c4[C@@](O)(c4c(O)cc(C)c(c42)OC1(C)C)[C@@H]3C 2356844320 NTLDKJCPDFLPTP-MMOZDONQSA-N 442.464 2.956 0 1 IFAF NC(=O)c1c2n(c3c(N4CCN(CCc5ccc(F)c(F)c5)CC4)ncnc13)CCCC2 3938325 PRXCGBDDTBLDKY-UHFFFAOYSA-N 440.498 2.509 0 1 IFAF O=C(NC[C@H]1CCCO1)C1CCC(CNS(=O)(=O)c2cccc3cccnc23)CC1 13831135 NMMIEBOVRJZGLJ-NKELODKYSA-N 431.558 2.615 0 1 IFAF COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N([C@H](C)C(=O)NCc2ccccc2)C(=O)[C@]31C 15956377 BXZMQZWYVUZBTK-BZQUYTCOSA-N 446.507 2.917 0 1 IFAF biogenic CN(CCCCOc1cccc(N)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 49112868 OUHIYTOGAIRJKT-QFIPXVFZSA-N 431.487 2.817 0 1 IFAF C[C@H](c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2cc(F)ccc2F)C1 95580359 RHTSHCDACPEVIL-GFCCVEGCSA-N 431.443 2.574 0 1 IFAF COc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)c5ccncc5)CC(=O)N4[C@H]3CO)cc2)c1 95795848 XIXMFKYZMQAWHS-CUYJMHBOSA-N 443.503 2.569 0 1 IFAF COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@@H]2[C@H](CO)O1 95899988 AHFRCHZABWAFHS-MDRHQERFSA-N 442.468 2.897 0 1 IFAF CC(C)S(=O)(=O)NC[C@H]1CC[C@H](NC(=O)Cn2ccc3cc(F)c(F)cc32)CC1 101500647 BJDKAZXUAJAUTP-FZNQNYSPSA-N 427.517 2.922 0 1 IFAF O=C(N[C@@H](CC1CC1)C(=O)N[C@@H]1CC[C@H](O)C1)c1ccc(C2CC2)c(OCC2CC2)n1 143388290 TYWQLBBPYFLOGS-LQWHRVPQSA-N 427.545 2.676 0 1 IFAF N[C@H]1NC(=S)NN=C1n1c(-c2ccccc2)c(C(=O)O)c2cc(C(F)(F)F)ccc21 169346678 DNLBCTFPKOXWSP-HNNXBMFYSA-N 433.415 2.949 0 1 IFAF O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@]12CCO[C@@H]1C[C@H](NC1CCOCC1)C2 221263497 CAGPJJHQNXWRMO-DSKINZAPSA-N 439.478 2.691 0 1 IFAF CC(C)C1=C2[C@@H]3CC[C@@H]4[C@H](O)O[C@@H]5[C@H](O)CO[C@@H]6O[C@H]([C@@H]4[C@@]65O)[C@@]3(C)CC[C@]2(C)CC1 257419941 FTZQOXPOWUWXJV-HYOBOBBISA-N 434.573 2.746 0 1 IFAF endogenous,in-man COC(=O)c1ccnc2[nH]c(CCNS(=O)(=O)c3c(Cl)cccc3Cl)nc12 586942157 HNHOMPFNEVYERU-UHFFFAOYSA-N 429.285 2.572 0 1 IFAF O=C(c1cccc(S(=O)(=O)N2CCOCC2)c1)n1nc2cc1Oc1ccc(F)cc1-2 587875269 IRXFBIJKGGEWHV-UHFFFAOYSA-N 429.429 2.504 0 1 IFAF CCOC(=O)[C@@H]1C(=O)C[C@]2(C[C@@H]1C)N[C@@H](C(=O)O)Cc1cc(OC(F)(F)F)ccc12 962638636 NBDLROJVFCGDEB-VKOGCRJHSA-N 429.391 2.558 0 1 IFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@H]2[C@@H](C)O)n1)c1nc(-c2ccc3c(c2)CCC3)no1 1772602808 BOZGVLGFGSEXBU-XNJGSVPQSA-N 436.472 2.894 0 1 IFAF NC(=O)c1cc(Cl)c2c(Cl)c(I)n([C@@H]3CCCNC3)c2n1 1772623518 DTJDHZDARQGLCW-ZCFIWIBFSA-N 439.084 2.971 0 1 IFAF COc1cc(/C=C/C(=O)O[C@H](C)[C@H]2C(=O)N/C2=C\C(=O)OCc2ccccc2)ccc1O 1857635167 PHGBTILAYMTNOP-LKMQFYJBSA-N 437.448 2.719 0 1 IFAF Cc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCC4(CC3)OCCO4)ccc2F)c1 8583156 MKZSDGUURDYYPP-UHFFFAOYSA-N 434.489 2.914 0 3 IFAF COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCCCC(=O)N1 13559801 ZJEIIKLPTXHKEO-HNNXBMFYSA-N 439.530 2.721 0 1 IFAF C=CC(C)(C)[C@]12Nc3c(ccc4c3C=CC(C)(C)O4)[C@]1(O)C[C@H]1C(=O)N3CCC[C@@H]3C(=O)N12 14615693 ZPTMKNVJQZMLNE-TVVQXOPJSA-N 449.551 2.998 0 1 IFAF biogenic CC(=O)c1ccc(-c2cc(F)cc3c2O[C@@H](CNC(=O)[C@@H](C)N2CCOCC2)C3)s1 20109534 CBEMCKKWNKOGTB-CXAGYDPISA-N 432.517 2.897 0 1 IFAF CN1C(=O)c2ccccc2[C@H](C(=O)NCCN2CCOCC2)[C@@H]1c1cn(C)c2ccccc12 24012977 HMCLUNNYBWKOHR-ZEQRLZLVSA-N 446.551 2.537 0 1 IFAF CCOC(=O)[C@H](Cc1c[nH]c2ccccc12)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O 29390033 NRBULABTUTWKCG-SFTDATJTSA-N 449.507 2.664 0 1 IFAF c1ccc(CNCc2ccc(CN3CCNCCc4cncc(c4)CCNCC3)cc2)nc1 45256186 PFSXVKFIGWIZFZ-UHFFFAOYSA-N 444.627 2.546 0 1 IFAF COCCOc1cc(C(N)=O)c2ncnc(N[C@@H](CN(C)C)c3cccc(F)c3)c2c1 114344376 YERVWHTZAGNUEL-IBGZPJMESA-N 427.480 2.608 0 1 IFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(-c4csc(CN5CCCC5)c4)nc23)N1 144914356 ABNNIWMSPODMFK-LSCVHKIXSA-N 449.540 2.808 0 1 IFAF COc1cc2oc(-c3cccc(OC(=O)N4CCN(C)CC4)c3)cc(=O)c2c(O)c1OC 299855675 BFLTZZIBCGDLGA-UHFFFAOYSA-N 440.452 2.929 0 1 IFAF CCCc1c(O)ccc2c1O[C@](C)([C@H](OC(=O)c1cnn(C)c1)C(=O)OCC)CC2=O 587474115 BHPSEWHLJMUDBJ-KNQAVFIVSA-N 430.457 2.591 0 1 IFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccco3)[C@H](O)[C@H]2[C@H]1C 2356321570 BJGQPUPLKOIZNJ-NRCJDPMPSA-N 434.577 2.877 0 1 IFAF C[C@]1(O)CCC[C@H]2c3c(cc4oc(CO)c(CCO)c(=O)c4c3OC3CCCC3)O[C@@H]21 2356612012 RIRYOHBUQCGXCU-MRDSIPGCSA-N 430.497 2.921 0 1 IFAF CCOC(=O)c1ccc(N2C[C@H](C(=O)NC[C@@H]3CCCN4CCCC[C@@H]34)CC2=O)cc1 2356761242 QXTHXPYIMNKLNG-ZVDOUQERSA-N 427.545 2.597 0 1 IFAF CC(=O)N1CCC[C@H]1C(=O)N1CCC(n2nccc2NC(=O)Nc2cccc(F)c2)CC1 12387010 CLUUXLDQILEEGQ-IBGZPJMESA-N 442.495 2.841 0 1 IFAF CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1 13687614 WEJSODMUGFBSEP-HSZRJFAPSA-N 449.595 2.932 0 1 IFAF COc1ccc(C(=O)OC[C@H]2[C@@H](c3cc(OC)c(OC)c(OC)c3)OC[C@@H]2O)cc1OC 14585259 JPTCYNOREVRAKD-VWKPWSFCSA-N 448.468 2.635 0 1 IFAF biogenic COc1ccc(CCNC[C@H](O)COc2ccc(OCc3ncc[nH]3)cc2)cc1OC 26016709 ODGPSYXKAIIGPG-SFHVURJKSA-N 427.501 2.578 0 1 IFAF O=C1O[C@@H](COc2ccon2)CN1c1ccc(C2=CCN(C(=S)CO)CC2)c(F)c1 27415443 DSFZWSHBZLNVOR-OAHLLOKOSA-N 433.461 2.627 0 1 IFAF CC(C)(C)c1csc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC[C@H](N)C4)nc32)n1 27638020 BGXABACVPJWWGC-JTQLQIEISA-N 431.493 2.514 0 1 IFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N(C)[C@H]1CCCN(CCc2ccccc2)C1)C1CCCCC1 73197931 RWKIHDWZCLNFLG-OYDLWJJNSA-N 442.648 2.825 0 1 IFAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)[C@@H]2CCCCN2)sc1CO 84711508 DABZTAYFUWRJOD-GOEBONIOSA-N 440.928 2.674 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21 95568267 WRKYVIHZIFPYOT-HQRMLTQVSA-N 442.443 2.933 0 1 IFAF CN1c2cc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)ccc2CS1(=O)=O 653846587 RLVURTZJQZIODI-UHFFFAOYSA-N 446.960 2.788 0 1 IFAF Cc1c([C@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)[n+](=O)c2ccccc2n1O 962976340 ZOIFFBMFYCDSJU-RNODOKPDSA-O 436.822 2.896 0 1 IFAF COC(=O)C[C@@H]1C(=O)N(Cc2cccs2)C=C[C@]12NCCc1c(C(=O)O)cccc12 963131241 MOWORVDKDMIOCA-XMSQKQJNSA-N 426.494 2.523 0 1 IFAF CCOC(=O)CC[C@]1(c2c(OC)cccc2OC)N[C@H](C(=O)O)Cc2ccc(O)c(C)c21 963529780 YANTZOYESRATTO-FYSMJZIKSA-N 443.496 2.904 0 1 IFAF C[C@@](CN)(NC(=O)c1ccc(-c2ccc(C(F)(F)F)cn2)[nH]1)c1nc(CO)cs1 1857544631 FDYQOPKVLLGUSC-KRWDZBQOSA-N 425.436 2.648 0 1 IFAF CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)c1ccc(C(=O)N[C@H]2CC(=O)O[C@H]2O)cn1 1857641301 FTLSJWPSANAVHI-UWDQQESISA-N 447.491 2.726 0 1 IFAF CCO[P@](=O)(CCCCNC(=S)SC[C@H](NC(C)=O)C(=O)O)c1ccccc1 1857651035 VPDBYQHEFDFKOX-YHAMSUFESA-N 446.531 2.604 0 1 IFAF COC(=O)[C@@H](Cc1ccc(OC)c(OC)c1)NC(=O)C=Cc1ccc(OC)c(OC)c1 2356682293 QHYRAXBDGLZICD-QGZVFWFLSA-N 429.469 2.635 0 1 IFAF CCc1nc2ccc(C(=O)N3CCN(C)CC3)cn2c1N(CCC(C)C)CCN(C)C 61895535 KCGDMJBCSPDOJF-UHFFFAOYSA-N 428.625 2.698 0 3 IFAF CC(C)C[C@@H](N)C(=O)N1CCC(C(=O)N[C@@H](C(=O)Nc2ccc(F)cc2)C(C)C)CC1 15958277 XPTXDFFAELYJMH-WOJBJXKFSA-N 434.556 2.517 0 1 IFAF biogenic COc1c(N2CC[C@H](N)C2)c(F)cc2c(=O)c(C(=O)O)cn(-c3ccc(F)cc3F)c12 27525940 PTODIPXGVWPMOP-NSHDSACASA-N 433.386 2.652 0 1 IFAF CN(c1cc2cc(n1)CCCCCc1cccc(c1)C[C@@](C)(N)C(=O)OC2)S(C)(=O)=O 28824420 MHQXMTAKLYGYAJ-HSZRJFAPSA-N 445.585 2.750 0 1 IFAF Cc1ccccc1N1CCN(C(=O)[C@@H](CCCc2ccccc2)NC(=O)C(C)(C)N)CC1 28876769 YYNNPSZKUXRAEY-JOCHJYFZSA-N 436.600 2.889 0 1 IFAF CN(CCCCOc1ccccc1N)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F 49033450 LGWZJQVRMGKYED-QFIPXVFZSA-N 431.487 2.817 0 1 IFAF CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cnc1N 95572462 FIWUANPUEQNRJI-UHFFFAOYSA-N 431.905 2.848 0 1 IFAF COc1ccc(CN2CC3(CN(C(C)=O)C3)c3c([nH]c4cc(OC)ccc34)[C@@H]2CO)cc1 95865399 IQBYRAFTNYKLLT-QFIPXVFZSA-N 435.524 2.834 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)c1cccnc1)CC31CCN(C)CC1 95865606 JLVNUYSZYNAXIF-OAQYLSRUSA-N 434.540 2.735 0 1 IFAF O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95904199 XNKHEMRHYIMIKZ-LVCYWYKZSA-N 447.532 2.532 0 1 IFAF COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@H]2CC[C@H]1N2S(=O)(=O)c1ccccc1 100733325 KRGHLHQHADXBHK-RSPOEFSDSA-N 429.494 2.627 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)C4CCOCC4)n3)C2)cc1 261147799 OFVPTRWSSNXJPZ-HTAPYJJXSA-N 439.560 2.947 0 1 IFAF Cc1[nH]c(/C=C2\C(=O)Nc3ncc(Br)cc32)c(C)c1C(=O)NCCN(C)C 473248337 MYYSSQRFVOQAGX-ZSOIEALJSA-N 432.322 2.573 0 1 IFAF C[C@H]1C[C@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)cc2N1 587124109 LQJBPCQNXZIILZ-LKFCYVNXSA-N 428.440 2.984 0 1 IFAF O=C(O)[C@@H]1Cc2ccc(Oc3ccc(O)cc3)cc2[C@@](c2cccc(Cl)c2)(C(O)O)N1 962925078 IOTKJUQIHFSXSL-REWPJTCUSA-N 441.867 2.991 0 1 IFAF CC[C@@H]1[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@]23CC(=O)O[C@]24[C@@H]1CCCCN4[C@H]([C@@H]1C[C@H](C)C(=O)O1)C3 2356438510 INTFPUGQTLUMQL-CJTSUOFUSA-N 431.529 2.660 0 1 IFAF CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(C)=O)(c3cccc(F)c3)CC2)cc1 1344245 PHMNIQBNUTUENB-UHFFFAOYSA-N 433.505 2.600 0 3 IFAF CCN1CCN(C(=O)CCc2c(C)c3c(C)nn(-c4ccccc4)c3n(CC)c2=O)CC1 15942477 ULCRUMYQZSREPE-UHFFFAOYSA-N 435.572 2.921 0 3 IFAF COc1ccc(CN2C(=O)[C@H](CC(=O)NCc3ccco3)CC(C(=O)N(C)C)=C2C)cc1 61923375 CNFVGTOFNGHETQ-SFHVURJKSA-N 439.512 2.705 0 3 IFAF COc1cc2c(cc1OC)[C@@H]1CN3C(=O)CC[C@@H]3[C@@H](O)[C@H]1c1cc(OC)c(OC)cc1-2 1661612 KIQPXAFGDZHFOT-JSMQRPJFSA-N 425.481 2.934 0 1 IFAF Nc1ccc(C[C@@H](C(=O)O)c2cn(C[C@@H]3CCCCN3C(=O)c3ccccc3)cn2)cn1 13985369 DXPCOTQKAXKFMI-VQTJNVASSA-N 433.512 2.966 0 1 IFAF CCCCNC(=O)C(=O)[C@H](CC)NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1 27097914 GOYRCQFAGVGQLH-RBUKOAKNSA-N 433.549 2.708 0 1 IFAF C=C1c2c(c(O)c3ncccc3c2OS(=O)(=O)N(C)C)C(=O)N1Cc1ccc(F)cc1 38147693 VTUOOQGXKLBRMW-UHFFFAOYSA-N 443.456 2.891 0 1 IFAF O=C(N[C@@H](CCN1C[C@H]2CN(C(=O)c3cccnn3)C[C@H]2C1)c1ccccc1)C1CCCC1 58494337 CQOJCDUDPHIMIP-ZRBLBEILSA-N 447.583 2.918 0 1 IFAF C[C@@H]1CN(S(=O)(=O)NCCCCCNc2nc(-c3ccccn3)cs2)C[C@@H](C)O1 73140726 NQYAYRLQJGLJPY-HZPDHXFCSA-N 439.607 2.731 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCCO[C@@H]2Cn2cc(-c3ccc(F)cn3)cn2)c1 210575848 GEFBDVVSBPPDRP-JOCHJYFZSA-N 447.474 2.862 0 1 IFAF CC[C@@H](C)[C@@H]1CNC(=O)c2cc3cnc(Nc4ccc(N5CCN(C)CC5)cn4)nc3n21 221361734 HYQWMHHQUXUURL-BEFAXECRSA-N 434.548 2.652 0 1 IFAF COc1cccc(CO)c1C(=O)N1CC[C@H]2CN(c3nccc(-c4ccccc4)n3)[C@H]2C1 261115123 IQJHFJJBRFMCMC-RXVVDRJESA-N 430.508 2.995 0 1 IFAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)[C@@H]1CC1(F)F 261188312 YFHWGBZGWDWNRV-LNLFQRSKSA-N 434.531 2.859 0 1 IFAF O=C(O)Cn1cc(I)c(-c2nc3cc(Br)ccc3[nH]2)n1 587185477 KBWFECXQUOEUBQ-UHFFFAOYSA-N 447.030 2.878 0 1 IFAF COc1cccc(CN[C@H]2CCC[C@H](C(=O)N(C)Cc3cccnc3)CC(=O)N(C)C2)c1 2356300857 YTHNLFPMVDCFMS-VXKWHMMOSA-N 438.572 2.856 0 1 IFAF CC(=O)N(C[C@@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 760385 QCTMDRRZRXAZFS-PZJWPPBQSA-N 430.545 2.913 0 1 IFAF Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)c3cnccn3)cc12 3650003 VTAFJWHWPLOXHL-UHFFFAOYSA-N 426.484 2.702 0 1 IFAF O=C1[C@@H]2C[C@@H](NS(=O)(=O)c3cccs3)CCN2C(=O)N1c1ccc(F)c(Cl)c1 3840315 WVKZTBZBKOAORI-HZMBPMFUSA-N 443.909 2.819 0 1 IFAF biogenic CC[C@@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=O)NC)CC(C)(C)O2 5070217 USEVFTNQNDKTFD-AOIWGVFYSA-N 433.549 2.610 0 1 IFAF CC(=O)c1ccc(-c2cc(F)cc3c2O[C@H](CNC(=O)[C@@H](C)N2CCOCC2)C3)s1 20109532 CBEMCKKWNKOGTB-DYVFJYSZSA-N 432.517 2.897 0 1 IFAF Cc1nnc(N2CCC(C(=O)NC[C@@H]3CCCO3)CC2)c2nn(-c3ccccc3)c(C)c12 20413766 AKLUKDCYXNENRY-FQEVSTJZSA-N 434.544 2.944 0 1 IFAF CS(=O)(=O)N1C[C@H]2C[C@@H](C1)c1c(-c3ccc(OC(F)(F)F)cc3)ccc(=O)n1C2 25408222 TXCJXEYQQQXSPN-OCCSQVGLSA-N 428.432 2.793 0 1 IFAF biogenic CC(C)C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 29347333 YUTFDOKLZTWOIW-FSSWDIPSSA-N 440.540 2.889 0 1 IFAF CC(=O)NCSC[C@@H](NC(=O)c1coc(-c2ccc(C)cc2)n1)C(=O)N1CCCCC1 82071111 BWDAJCREISHEMO-LJQANCHMSA-N 444.557 2.588 0 1 IFAF COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(-n4ccnc4)nc3n2)cc1CO 95591369 BMOBPUAXMGRSJZ-HNNXBMFYSA-N 432.484 2.604 0 1 IFAF O=C(Cc1cccnc1)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(-c4cccc(F)c4)cc3)[C@@H]2C1 95661980 IWWWZDOKZYPUGF-JCYRPKCISA-N 445.494 2.628 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2cc(-c3ccccc3F)ccc2S1(=O)=O 95709239 YORPSFHRWLJIJM-VWKPWSFCSA-N 436.549 2.823 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@@H]1CN(C)C 95853842 VABJLQQHMRLJOL-YZZKKUAISA-N 439.556 2.650 0 1 IFAF CN1[C@H](C(=O)Nc2nccs2)[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]21 95880285 JDTCUTHVAGIXSI-PJXCAUJGSA-N 448.548 2.707 0 1 IFAF Cc1c(F)c(N2C[C@@H]3CC[C@@H]2CN3)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F 101154507 SLKUQGFJSJAACW-QWHCGFSZSA-N 444.413 2.750 0 1 IFAF O=C(COc1ccc(Cl)cc1Cl)Oc1ccc(C[C@H]2NC(=S)NC2=O)cc1 103166919 BZEMSWYPDOMIOU-CQSZACIVSA-N 425.293 2.893 0 1 IFAF C[C@H](c1ccccc1)N(Cc1nc2c(c(=O)[nH]1)COCC2)S(=O)(=O)Cc1ccccc1 142826703 WPEMLCPBPNRNQQ-QGZVFWFLSA-N 439.537 2.936 0 1 IFAF NC(=O)n1cc(NC(=O)N2C[C@H](F)C[C@H]2C(=O)NCc2cccc(O)c2)c2ccccc21 148354395 XOLUKUVUVGXNJI-KUHUBIRLSA-N 439.447 2.534 0 1 IFAF CCc1ccc([C@H](C)Nc2nc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)cc1 205026441 GAYBMVUZJOZTSO-NJPLLEPOSA-N 432.488 2.614 0 1 IFAF CCCc1c(O)ccc2c1O[C@@](C)([C@@H](OC(=O)c1cnn(C)c1)C(=O)OCC)CC2=O 587474116 BHPSEWHLJMUDBJ-SIKLNZKXSA-N 430.457 2.591 0 1 IFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@H]1C1CCN(S(=O)(=O)C2CC2)CC1 587605090 AZXUEUVTTYZEGJ-UGKGYDQZSA-N 429.494 2.927 0 1 IFAF C[C@H](O)[C@@H](C)C(=O)O[C@H](C)CC=CC=C[C@@H]1CC[C@]2(C[C@@H]3OC[C@](C)(C(=O)O)[C@@H]3O2)O1 2356463634 HITJIMVQWUIHFQ-OPSFOOCBSA-N 438.517 2.591 0 1 IFAF COc1ccc(CN[C@@H]2C[C@H](O)[C@@H](CO)[C@H]2Cc2ccnc(-c3ccccc3F)n2)cc1 2356735611 NDJLPVDDWVOGJZ-JSRBNTPPSA-N 437.515 2.982 0 1 IFAF CCCS(=O)(=O)NC(=O)[C@@]1(C)CCCN(C(=O)c2ccccc2Br)C1 61928664 VJBMBJMYDSZIRB-KRWDZBQOSA-N 431.352 2.547 0 3 IFAF COCCCN1C(=O)[C@H](CC(=O)NCc2ccc(C)o2)[C@]2(C(=O)OC)CCCCC=C12 203464287 PIYJFYBHNSSRFA-FDDCHVKYSA-N 432.517 2.707 0 3 IFAF COc1cc2c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)cnc(C)c2cc1OC 593198 OSJLVSRRJGXCFA-UHFFFAOYSA-N 437.500 2.544 0 1 IFAF CC(C)CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O 13755597 KYDXAOFKIPDVIS-GOTSBHOMSA-N 448.567 2.844 0 1 IFAF CN(CCn1c(=O)[nH]c2ccccc2c1=O)C[C@@H]1CCc2c(c3ccccc3n2C)C1=O 27738781 ISTQPZLQGMYCSA-INIZCTEOSA-N 430.508 2.559 0 1 IFAF COc1cccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c1 29125745 PFBSTWIIFXZIAD-GOSISDBHSA-N 435.446 2.835 0 1 IFAF CCCNC(=O)N1CC2(C1)CN(C(=O)CC1CC1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95793723 HEDHUMMFEUOHGU-LJQANCHMSA-N 440.544 2.525 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95892147 FHKFRFOBLHJQGZ-KMFMINBZSA-N 430.482 2.856 0 1 IFAF CCNC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(Cl)cc3)nn2)CC1 96927609 XGBPGXUVFLVONI-UHFFFAOYSA-N 439.010 2.845 0 1 IFAF C/C1=C/C/C=C(/Cl)CC[C@H]2C[C@H](OC(=O)C[C@@H]1O)[C@H]([C@H](O)/C=C(\C)CC(=O)O)O2 136213329 YRWQFUVUGRHGTJ-SXLDMMLASA-N 428.909 2.842 0 1 IFAF CCOC(=O)c1cccc(N/C=C2\C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc32)c1 146300482 ODBLYAAMRIEXTB-PDGQHHTCSA-N 429.498 2.955 0 1 IFAF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)OC[C@]23C[C@H]4C[C@@H](O[C@]4(C)C2)[C@@H]13 195223586 GUDBDPPLQKZBPQ-FYBDICERSA-N 445.468 2.652 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H](Cn3ccc(-c4ccc(F)cn4)n3)OC[C@H]2C)c1 210576013 DPVRTJAYOKJIFQ-ZHRRBRCNSA-N 447.474 2.861 0 1 IFAF O=c1nc(OC[C@@H]2COc3ncccc3O2)cc2n1CCc1cc(CN3CCCC3)ccc1-2 220155922 PRYMMWVFXOBPGK-LJQANCHMSA-N 446.507 2.676 0 1 IFAF CN(C)S(=O)(=O)c1ccc(OCc2nc3c(F)cnc(Br)c3[nH]2)cc1 586931424 CJKQGSBXPYZZOT-UHFFFAOYSA-N 429.271 2.689 0 1 IFAF CCOC(=O)C1=CN(C2CC2)C(=O)C[C@@]12Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587592642 IHCUGQABMCOQJZ-HYBUGGRVSA-N 435.432 2.934 0 1 IFAF CN1CCN(c2ccc3nc(-c4ccc5c(c4)OCCO5)c(-c4ccncc4)n3n2)CC1 653762357 HLPMOIBLQACUJJ-UHFFFAOYSA-N 428.496 2.981 0 1 IFAF C[C@H]1CN(c2ccccc2)CCN1C(=O)Oc1cccc(N2CCS(=O)(=O)CC2)c1 1857595435 IEDPCBGAOHTUKR-SFHVURJKSA-N 429.542 2.631 0 1 IFAF CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@]1(O)OC[C@H](O)[C@@H](O)[C@H]1O 2356550914 OASOZYQSSVWTER-RBVMOCNTSA-N 440.577 2.921 0 1 IFAF COC(=O)[C@@H](O)C[C@H](OC)c1c(O)c(OC)c(C)c2c1Oc1c(C)cc(O)cc1OC2=O 2356869050 XHKSUZNDAMTMLB-STQMWFEESA-N 448.424 2.660 0 1 IFAF COC(=O)c1ccc2c(=O)n(CCN3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c(O)nc2c1 28099768 PDRJBDSCLNHWKG-OXJNMPFZSA-N 449.507 2.559 0 1 IFAF CC(=O)N[C@H]1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)C1 29341243 URXJABSIYDEKKS-AWEZNQCLSA-N 427.407 2.682 0 1 IFAF Cc1cc(OC(=O)c2ccc(C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc2)n(-c2ccccc2)n1 95556189 WAXFHKLEPOSVOA-GOSISDBHSA-N 442.384 2.728 0 1 IFAF Cc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)C)[C@@H](C)CN([C@H](C)CO)S2(=O)=O 95715644 ZNVMAPBNCMTEDW-NJNPRVFISA-N 432.586 2.992 0 1 IFAF N=C(N)c1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@H]3CC(F)(F)CN23)cc1 96941610 JIYJIGMQAZXCQP-XWSJACJDSA-N 442.441 2.675 0 1 IFAF CC(C)(C)c1ccc(S(=O)(=O)N[C@H]2CCN(Cc3cc4c[nH]ccc-4n3)C2=O)cc1 102169578 YBTBQZYKCXSTNY-FQEVSTJZSA-N 426.542 2.891 0 1 IFAF N#Cc1cccn1CC[C@@H](NS(=O)(=O)c1cccc2[nH]ccc12)C(=O)N1CCCCC1 115832449 PMRHYYXYTRTUHI-HXUWFJFHSA-N 439.541 2.591 0 1 IFAF COCCC(=O)N[C@H]1CC[C@H](CCN2CCN(c3ncc(C)c4c3CCO4)CC2)CC1 116881145 OZUAEHNGHNUWOV-BGYRXZFFSA-N 430.593 2.549 0 1 IFAF NS(=O)(=O)c1cccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c12 587000575 HZYKHPUCCMDXRT-PLNGDYQASA-N 436.287 2.914 0 1 IFAF COc1ccc(Cn2cc(C(=O)NCCc3ccc(O)cc3)nn2)cc1Br 653808146 XUAGBVLGSOMTNI-UHFFFAOYSA-N 431.290 2.776 0 1 IFAF O=C1[C@H]2C[C@@H](CN2S(=O)(=O)c2ccccc2)Oc2ccccc2N1Cc1ccccn1 2356302594 ZPNDGEIBUFXQGN-GHTZIAJQSA-N 435.505 2.839 0 1 IFAF COc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1 13685230 BLVUILRZDGFJPZ-UHFFFAOYSA-N 436.464 2.925 0 1 IFAF COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@](C)(CC[C@@H]3CCOC3)[C@H](C(=O)O)CC[C@@]12C 28702025 QHYAZYXYBWLSKF-RNDLHZLASA-N 438.517 2.620 0 1 IFAF CC(=O)C1=NN2c3cc(F)ccc3OC[C@H]2[C@@]1(CCCN1CCNCC1)c1ccccc1 28951423 MBPICXUBVCOQJO-UKILVPOCSA-N 436.531 2.975 0 1 IFAF COc1cc(Nc2nc(N[C@@H]3CCCCC[C@H]3N)n3ccnc3c2C(N)=O)cc(OC)c1 40899692 XBSJTNRILPXSKD-IAGOWNOFSA-N 439.520 2.661 0 1 IFAF O=C(NCCO)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@@H](C3)O4)c3sccc3n2)cc1 101306790 VTZPAZFULIFFPW-HOTGVXAUSA-N 425.514 2.840 0 1 IFAF CN1CCN(CCCNC(=O)[C@H]2C(c3ccc(Cl)cc3)=NO[C@@H]2c2ccoc2)CC1 104199953 CDLNDEMOYNPOHL-PZJWPPBQSA-N 430.936 2.779 0 1 IFAF CC[C@H](Sc1nc(C)cc(O)n1)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 586963459 OEQXPWJNHYTVGD-INIZCTEOSA-N 449.558 2.631 0 1 IFAF CC(C)(C)c1ccc2nc(Cn3cc(I)c(C(=O)O)n3)[nH]c2n1 587185909 PXMLKCFBWSNRAF-UHFFFAOYSA-N 425.230 2.803 0 1 IFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cn1nnc(-c2ccccc2)n1 587869527 JUPAMURUUPGTMG-UHFFFAOYSA-N 429.362 2.966 0 1 IFAF COc1cc([C@@H]2OC[C@@H]3[C@H](c4ccc(OS(=O)(=O)O)c(OC)c4)OC[C@H]23)ccc1O 2356330022 ODEQQZORHQBZKE-FEBSWUBLSA-N 438.454 2.666 0 1 IFAF CC(=O)O[C@@H]1C=C[C@H](C)[C@H](C=C[C@H](C)CC=C[C@H](C)O)OC(=O)C[C@@H](O)CC[C@@]1(C)O 2356645606 XIRUREUKCUACKM-CRVYNOPWSA-N 438.561 2.837 0 1 IFAF CCCCC[C@H](O)C=CC=C(C[C@H](O)CO)[C@H](CCCCCCC(=O)O)NC[C@@H](C)O 2356768067 JRTYBZLZAZUAMC-SWUCNREESA-N 443.625 2.918 0 1 IFAF CC(C)(C)n1c(=O)n(C(=O)C(Cl)(Cl)Cl)n(C(=O)C(Cl)(Cl)Cl)c1=O 1645254 ZRNCDPQSOKHHFI-UHFFFAOYSA-N 447.917 2.587 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COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc4nc(C)ccc4c3[nH]2)[C@@H](C)O)cc1 586935529 LLPIXPCEULRUNG-YJYMSZOUSA-N 426.498 2.829 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3c(F)c(F)c(F)c(F)c3[nH]2)[C@H](C)O)cc1 586937254 LLUDJEYVQPNYKP-WJWGPLDTSA-N 433.383 2.528 0 1 IFAF COC(=O)C1=C(C)NC(=O)N[C@@H]1[C@]1(c2ccc(C)cc2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587438186 CVXUBXPSHSETNG-VEDVITAVSA-N 448.475 2.775 0 1 IFAF COc1cc2c3c(c1)O[C@@]1(c4cccc(O)c4C(=O)c4c(O)cc(CO)cc41)[C@@H](C2)C3=O 587449469 JSLRZBQIMRGWGU-IVCQMTBJSA-N 430.412 2.834 0 1 IFAF O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc3c(c1)CS(=O)(=O)N3)CC2 653846199 GCMACTQBSNIQGT-UHFFFAOYSA-N 432.933 2.764 0 1 IFAF NCCCC[C@H](NC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H]1C[C@H]2CC[C@H]1C2)C(=O)O 1772624580 HKPGTWCJLYFZSN-FSGKZVOOSA-N 436.597 2.512 0 1 IFAF CCOC(=O)N(CC)c1c(N)nc(-c2nn(Cc3cncc(C)c3)c3ncccc23)[nH]c1=N 1857583155 OKWMVVBHSXCEMG-UHFFFAOYSA-N 447.503 2.618 0 1 IFAF CCNC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@H]2[C@@H]1C 2356811424 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IFAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4c(O)ncnc4[nH]3)ccc2s1 587033178 GJDYIURIVRMFBI-UHFFFAOYSA-N 427.442 2.605 0 1 IFAF N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)c1nc2ccccc2[nH]1 587045764 NZFVUEAJWRMPHD-RNVRALISSA-N 444.605 2.575 0 1 IFAF Cc1c([C@@]2(C)N[C@H](C(=O)O)Cc3c(Cl)cc(F)c(F)c32)[n+](=O)c2ccccc2n1O 962976332 ZOIFFBMFYCDSJU-RBZFPXEDSA-O 436.822 2.896 0 1 IFAF COc1cc2c(cc1OC)[C@@H](c1cnn(C)n1)N(C(=O)C(=O)c1c[nH]c3ccccc13)CC2 963804910 BVAFMHMUAWYRFO-QFIPXVFZSA-N 445.479 2.671 0 1 IFAF CC(C)(C)OC(=O)N[C@@H](CC(=O)NS(C)(=O)=O)Cc1ccc(Cl)c(Cl)c1 1857568237 FRNHSHURGQCVRX-LLVKDONJSA-N 425.334 2.895 0 1 IFAF NCCCN(CCCCNC(=O)C=Cc1ccc(O)cc1)C(=O)C=Cc1ccc(O)cc1 2356572732 MBTWTUUEUCILMG-UHFFFAOYSA-N 437.540 2.898 0 1 IFAF O=C(CCn1cncn1)N1CCC[C@@H](N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 15078821 UBHLPPZMBXQOIH-LJQANCHMSA-N 436.482 2.500 0 3 IFAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1 4295741 CLARNBVWUVUPSR-SYYKKAFVSA-N 437.496 2.581 0 1 IFAF COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@H]4[C@H](C2)N(C)CC[C@]341 26001499 GUFHSJBKIHCMCT-DIRXDONXSA-N 435.564 2.947 0 1 IFAF Nc1nc(-c2ccc(C(=O)NCCCn3ccnc3)cc2)cn2nc(-c3ccco3)nc12 28526367 QZKKYKXEYFOFCX-UHFFFAOYSA-N 428.456 2.650 0 1 IFAF CNc1cccc(CCOc2ccc(C[C@H](NC(=O)c3c(C)noc3C)C(=O)O)cc2)n1 43197736 SXOHFYRRZAGKRM-IBGZPJMESA-N 438.484 2.775 0 1 IFAF OC[C@H]1O[C@@H](n2c3ccc(-c4ccoc4)cc3c3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O 95563574 FHEKOVGUIKENLR-XMXZMMKCSA-N 433.420 2.716 0 1 IFAF CNC[C@@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C 95848547 RKVKDUWOYQBGEN-YRNRMSPPSA-N 426.517 2.770 0 1 IFAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1 95888233 ASJCWGXGCFMQIX-YVWKXTFCSA-N 431.533 2.722 0 1 IFAF O=C(Nc1ccc2c(c1)OCO2)N[C@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@H]1CO 95904202 XNKHEMRHYIMIKZ-LQWHRVPQSA-N 447.532 2.532 0 1 IFAF CC(C)(Oc1ccc(F)cc1Cl)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](S(N)(=O)=O)(C3)C2 101102672 SKQLNVOBAKAAKC-NVOPNCQHSA-N 444.956 2.989 0 1 IFAF C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1 217746192 DMEAWTNLOAGORR-FQEVSTJZSA-N 448.495 2.926 0 1 IFAF C[C@H](Nc1cccc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299824044 AKMHQTCERCYJMU-HNNXBMFYSA-N 439.491 2.545 0 1 IFAF CN(C)S(=O)(=O)c1cccc2nc(C3(NC(=O)OC(C)(C)C)CCC(=O)CC3)[nH]c12 587234449 MRPQHQAZIFIFKG-UHFFFAOYSA-N 436.534 2.676 0 1 IFAF CCOC(=O)C(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587392469 AHWPULHSEKTYBO-NPMXOYFQSA-N 446.500 2.670 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@H](c2cnn([C@]3(C)CCS(=O)(=O)C3)c2)N1 587843682 JMWWHLTWZLFCNT-HWOJHCLVSA-N 442.354 2.942 0 1 IFAF CCOc1cc([C@H]2N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)ccc1O[C@@H](C)C(=O)OC 963555192 VEYPCHLWVCFFBW-UYTHQXMGSA-N 429.469 2.728 0 1 IFAF N=c1[nH]cnc2c3c(n(-c4ccc(NC(=O)Cn5ccc(C(F)(F)F)n5)cc4)c12)COC3 1857548187 GIYSJJMZTWPVLK-UHFFFAOYSA-N 443.389 2.717 0 1 IFAF CC1(C)C=Cc2c(ccc3c2N[C@]32C[C@@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@@H]4C(C)(C)C2=O)O1 2356766005 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45324052 REUQOFLJGRBNGW-UHFFFAOYSA-N 433.361 2.892 0 1 IFAF COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(C(=O)NCCN(C)C)cc3)C[C@H]1C=N2 49803873 PKFMJCMBDRXOIC-IBGZPJMESA-N 448.523 2.967 0 1 IFAF CCCCCn1cc(CN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)C2CC2)nn1 64394282 PAAREALBFARKGJ-QFIPXVFZSA-N 445.518 2.890 0 1 IFAF CCCNC(=O)C[C@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1 95888229 ASJCWGXGCFMQIX-KPFFTGBYSA-N 431.533 2.722 0 1 IFAF CC(=O)O[C@H]1C[C@@H]2C(C)(C)C=C[C@@H](OC(C)=O)[C@@]2(C)[C@@H]2C[C@H]3OC(=O)C(C)=C3[C@H]3O[C@@]123 96085460 ZHVJRNZAMURVAT-UGFIOAGRSA-N 430.497 2.871 0 1 IFAF in-vitro CC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc2NC1=O 103298368 OBMARJCENXFSJY-UHFFFAOYSA-N 427.404 2.967 0 1 IFAF CO/C(O)=C1\C(C)=NC(=S)N[C@H]1c1ccc(OCC(=O)N2CCCCC2)c(OC)c1 103343085 SFBPXTCOGUEYNZ-WOOAAIBNSA-N 433.530 2.893 0 1 IFAF CCOC[C@H](Oc1ncnc2c1cnn2-c1ncccc1Cl)C(=O)Nc1ccccn1 114684553 PLXPDSFGIBWPIR-HNNXBMFYSA-N 439.863 2.682 0 1 IFAF O=C(N[C@H]1CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5)c1ccccc1 169693014 JTROBHIBXSVMKT-WRTQJIGLSA-N 446.547 2.755 0 1 IFAF CCCc1cccc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2cccc(OCCO)c2)c1 169707326 HVTVDOCGUFRLJT-IBGZPJMESA-N 448.523 2.938 0 1 IFAF COC(=O)[C@H]1C[C@@]23CC[C@]14N(C(C)=O)c1c(OC)cccc1[C@]41CCN(CC[C@@H]2OC)[C@@H]13 238764875 GNRCMQYGBOTWCN-SKZQEATISA-N 440.540 2.504 0 1 IFAF C[C@H]1C[C@@]2(Cc3ccc(Cl)cc3[C@@]23NC(=N)N(Cc2ncccn2)C3=O)C[C@@H](C)[C@@H]1O 473197603 BYZHLVABPPSOEX-FGXQUQAUSA-N 439.947 2.861 0 1 IFAF COC(=O)[C@H]1C(=O)N(C(C)C)c2sccc2[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587454225 VRIHHQMBBASGEA-SRVWHDFXSA-N 427.478 2.944 0 1 IFAF CCn1cc([C@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587762810 GGNMZSKENANTRI-WYRIXSBYSA-N 438.297 2.715 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CCOc3ccc(S(N)(=O)=O)cc32)N1 587842936 WYCQIGBWCZUCHR-MLCYQJTMSA-N 441.322 2.796 0 1 IFAF COc1ccccc1N1CCN(C(=O)Cn2cnc3c4cc(C)ccc4nc-3c2O)CC1 618016659 WZKIBGRVTGGDBR-UHFFFAOYSA-N 431.496 2.908 0 1 IFAF CC(C)(C)[C@@]1(Cn2cc(C(=O)O)nn2)c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962675672 XYOQWIJJDHXQNB-XZOQPEGZSA-N 437.500 2.565 0 1 IFAF C[C@@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2cc(F)cc(F)c2)C1 1772569791 HXUZVSGUUCSPRU-LBPRGKRZSA-N 431.443 2.986 0 1 IFAF C=CC(=O)NC[C@@H]1CCNc2c(C(N)=O)c(-c3ccc(OCc4ccccc4)cc3)nn21 1772576003 HFIYXAVVPFTRQQ-SFHVURJKSA-N 431.496 2.887 0 1 IFAF COCC1(CNC(=O)c2ccc(-n3ncc(-c4ccnc(OC)c4)c3O)nc2)CCCC1 1857748671 PCQLSNCSPUWJET-UHFFFAOYSA-N 437.500 2.980 0 1 IFAF COc1cc2c(cc1OC)[C@]13CCN(C)C=C4[C@H](C)OC[C@@H]([C@@H]1N2C(C)=O)[C@H]4CC3=O 2356610480 MERDGTCHMHALDP-RHWHEJODSA-N 426.513 2.520 0 1 IFAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCc2ccccc2C1)c1ccccc1 2356705720 BDKNSLQPJUNAMT-YMPZKCBVSA-N 425.598 2.734 0 1 IFAF COc1cc2c(c(OC)c1O)-c1c(cc(OC)c(OC)c1OC)C[C@@](C)(O)[C@](C)(O)C2 2356727095 GQZMODZDCJYYSH-DHIUTWEWSA-N 434.485 2.703 0 1 IFAF O=C(Cn1ccc(NC(=O)OCc2ccccc2)nc1=O)NCCc1c[nH]c2ccccc12 36389454 YAEWOUQPOXLXEU-UHFFFAOYSA-N 445.479 2.832 0 3 IFAF O=C1[C@@H]2C[C@@H](NS(=O)(=O)c3cccs3)CCN2C(=O)N1c1ccc(Cl)cc1 3840318 AMLCUWIXIMNHGN-JSGCOSHPSA-N 425.919 2.680 0 1 IFAF biogenic C[C@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@H](C)CN1S(=O)(=O)c1cccc2ccccc12 13804135 MJXDBAORYYDXKE-BIENJYKASA-N 444.475 2.763 0 1 IFAF Cn1cccc1C(=O)NC(=O)COC(=O)CC12C[C@@H]3C[C@@H](CC(Br)(C3)C1)C2 18255776 YCZHAUGHTAFKLI-LWYUSKRHSA-N 437.334 2.949 0 1 IFAF CC(C)CC(=O)NCCc1ccc(S(=O)(=O)N2CCN(C3CCCCC3)C2=N)cc1 28100386 HKVBUWBJODATAO-UHFFFAOYSA-N 434.606 2.965 0 1 IFAF CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@@H]4O[C@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31 40404960 UPNPHDYOBCYLCB-LXTBCTFCSA-N 438.561 2.746 0 1 IFAF O=C(c1coc(CN2CCN(c3ncccn3)CC2)n1)N1CCc2c(Cl)cccc2C1 55088239 GZLIXDDVRBKTRT-UHFFFAOYSA-N 438.919 2.639 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)CC)[C@@H](C)CO2 95693896 ILJGMXMVVDGLNM-TWOQFEAHSA-N 433.549 2.778 0 1 IFAF CCS(=O)(=O)N1CCC(Oc2ccc(NC(=O)N3Cc4ccncc4C3)cc2)CC1 166870997 DQELIJIYPZGRCC-UHFFFAOYSA-N 430.530 2.822 0 1 IFAF CCn1cc([C@@]2(CN3CCOCC3)Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)cn1 587582575 PYYRYZJENXPSIG-ZJSXRUAMSA-N 435.480 2.798 0 1 IFAF Cc1c(O)ccc2c1[C@]1(C=C(C(=O)O)Oc3ccc(Br)cc31)N[C@H](C(=O)O)C2 963490457 KAQFNWWFMFWKMO-RNODOKPDSA-N 446.253 2.667 0 1 IFAF COc1ccc(C(=O)Nc2ccc([C@@H](C)N(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)cc1 1857604465 JMNBSZCWIDCBNN-CYBMUJFWSA-N 444.499 2.655 0 1 IFAF C[C@H](CCO)NC[C@](O)(CCCCCCCCC[C@@H]1CC[C@H](O)[C@@H](C)N1)CC(=O)O 2356295230 XVYOPYKGIGTHCL-YFZQLAKJSA-N 430.630 2.565 0 1 IFAF CN1C[C@H](NC(=O)C2CCCC2)CCC[C@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O 2356584080 SELKVMMVLJIYFC-FXAWDEMLSA-N 435.515 2.905 0 1 IFAF Cc1c2cnn(CC(=O)NCCCN3CCCCC3)c(=O)c2c(C)n1Cc1ccccc1 8965386 XBSQYJQWUCDYDH-UHFFFAOYSA-N 435.572 2.855 0 3 IFAF COC(=O)/C=C/c1ccc2c(c1)S(=O)(=O)N(c1cccc(OC)c1)[C@H]2CC(=O)OC 12478789 SYVPERZYXOAHCD-LNENJAERSA-N 431.466 2.695 0 3 IFAF COc1cc2c(c(OC)c1OC)-c1ccc(NC[C@H](C)O)c(=O)cc1[C@H](NC(C)=O)CC2 2133626 FCRZZSUGYDONBZ-SCLBCKFNSA-N 442.512 2.656 0 1 IFAF biogenic Cc1ccc(CNC(=O)C2CCC(CNS(=O)(=O)c3csc(C(N)=O)c3)CC2)cc1 9299750 LICSKWFCCNRTAA-UHFFFAOYSA-N 449.598 2.557 0 1 IFAF CC(C)C(=O)Nc1cccc(N2CCN(CCCCN3C(=O)[C@H]4CCCN4C3=O)CC2)c1 13861490 ISTWNACBFZHHBA-OAQYLSRUSA-N 441.576 2.610 0 1 IFAF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1 35827475 YFQHJDFCAGQPRS-XQBPLPMBSA-N 434.492 2.776 0 1 IFAF Cc1ccc(-c2cc(C(=O)N3CCCC[C@H]3C)no2)cc1S(=O)(=O)N1CCOCC1 71928019 BNOGBJWTOVFURW-MRXNPFEDSA-N 433.530 2.686 0 1 IFAF COCCn1c(=O)nc(-c2ccc(C(=O)NCCN(C)C)cc2)c2oc3ccccc3c21 96910010 PYMYPFZOZHWQNF-UHFFFAOYSA-N 434.496 2.748 0 1 IFAF COc1ccc2nc(NC(=O)CNC(=O)C[C@@H](NC(C)=O)c3ccccc3)sc2c1 148533682 FJFUILHLULVORF-QGZVFWFLSA-N 426.498 2.627 0 1 IFAF COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(C)c4CCO)nc3c2)c1 204160757 KGJGNTKVAMGHGP-UHFFFAOYSA-N 449.511 2.713 0 1 IFAF CCS(=O)(=O)N[C@H]1CC[C@@H](C(=O)N2CC[C@@]3(C)c4cccc(O)c4C[C@@H]2C3(C)C)C1 205482074 PTSXTSUAZSPCBY-WSBRVHRESA-N 434.602 2.941 0 1 IFAF O=C(Nc1cc2[nH]nc(OCC(F)F)c2cn1)N[C@H](CN1CCOCC1)c1ccccc1 209351132 UCJBUVWHMQTDOK-QGZVFWFLSA-N 446.458 2.797 0 1 IFAF O=C(/C=C\c1ccc(O)cc1)NCCCCNCCCNC(=O)/C=C/c1ccc(O)cc1 209626575 QYBCBMVQSCJMSA-DJJIWSAGSA-N 437.540 2.817 0 1 IFAF Cc1c(Br)cnc2[nH]c(-c3ccc4c(c3N)CCN(S(C)(=O)=O)C4)nc12 586954623 FDKILMHSYHZPDJ-UHFFFAOYSA-N 436.335 2.596 0 1 IFAF C[C@H](F)[C@@H](N)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587125625 SVPSBAAVGDGTRA-IINYFYTJSA-N 435.442 2.844 0 1 IFAF C[C@H]1COCCN1c1nc(O)c(-c2nc3ccccc3s2)c(N[C@@H]2CCCNC2)n1 1772652176 XIKPTUAOPAULIH-UONOGXRCSA-N 426.546 2.848 0 1 IFAF CCC=CCC=CCC=CCCCCCCCC(=O)OC[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O 2356550915 OASOZYQSSVWTER-XGAJZPNHSA-N 440.577 2.921 0 1 IFAF COc1cc([C@@H]2[C@H](OC)N(C)C(=O)[C@@]23CCCN3)c(Br)cc1Br 2356564038 RSLQUDKBNGEKGY-IJEWVQPXSA-N 448.155 2.871 0 1 IFAF Cc1cccc(C(=O)O[C@@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@@H]4C=C[C@@]32O4)c1 36388011 YNTRIKTWDJSOCJ-YKZCJQPKSA-N 425.506 2.531 0 3 IFAF CNC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N3CCOCC3)cc21 758525 GSCJAGUHGMEZGD-HKUYNNGSSA-N 431.533 2.582 0 1 IFAF CO[C@@H]1COC(=O)C/C=C\[C@@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C 8035584 GWRLQYXJWRPPCU-ACJJPTOESA-N 443.540 2.994 0 1 IFAF C[C@H](CC(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 26479452 YIMJMPFFIWOIDL-UIFIKXQLSA-N 436.508 2.699 0 1 IFAF COc1ccc(CN2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1 29125653 BBRQDYWGXACESR-GOSISDBHSA-N 435.446 2.835 0 1 IFAF CCS(=O)(=O)c1cc(NCc2ccccc2)nc(-c2ccc(S(C)(=O)=O)cc2)n1 29132659 GLEHZQNFOBIZSP-UHFFFAOYSA-N 431.539 2.953 0 1 IFAF O=C(NCCCN1CCOCC1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CS2 34870705 MJRVMWPUJFAWQA-UHFFFAOYSA-N 443.544 2.917 0 1 IFAF NC(=O)c1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 40401588 GXKIGKDMKQQKJN-GYHUNEDQSA-N 441.531 2.966 0 1 IFAF CCOC(=O)[C@H](C)N1C(=O)[C@H](C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45299142 ZTSLFICRFROITB-RYUDHWBXSA-N 430.432 2.635 0 1 IFAF CC(=O)N1CCC(Nc2ncc3cc(Oc4ccc(F)cc4F)c(=O)n(C)c3n2)CC1 71317264 QKDFZWOIJPKRGR-UHFFFAOYSA-N 429.427 2.822 0 1 IFAF CCC(=O)Nc1ccc2c(c1)OC[C@H](C)N(C(=O)CC)C[C@@H](C)[C@@H](OC)CN(C)C2=O 95686804 ZKXZAESSWRMLPB-GUXCAODWSA-N 433.549 2.778 0 1 IFAF CCN(C/C=C/CF)CCNC(=O)c1cnc2cc(I)ccc2n1 96905510 GHASTSFKWBGDKA-ONEGZZNKSA-N 442.276 2.812 0 1 IFAF COC(=O)C[C@H]([C@H](C(=O)OCc1ccccc1)[C@H](C)O)N1C(=O)OC[C@@H]1c1ccccc1 96909978 KETIUJUPFPSRLV-AQZFEABFSA-N 441.480 2.852 0 1 IFAF C[C@@H]1CN(S(=O)(=O)c2ccccc2-c2ccc(-c3cnc(N)cn3)c(F)c2)C[C@@H](C)N1 212129223 GQASNJYFAPTKDL-HUUCEWRRSA-N 441.532 2.903 0 1 IFAF CCN(CC)C(=O)[C@@H]1CCCN(c2nc(NC[C@H](C)O)c3cc(OC)c(OC)cc3n2)C1 299886849 XWHDOXVXKMVPIJ-JKSUJKDBSA-N 445.564 2.525 0 1 IFAF NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc([N+](=O)NO)cc2)cc1 377816231 CZCIQZJUNNHVAI-UHFFFAOYSA-N 428.372 2.510 0 1 IFAF CCn1cc([C@@]2(CN3CCOCC3)N[C@H](C)Cc3ccc(F)c(Br)c32)cn1 587763926 NLGFLGHGDDUGTN-JLTOFOAXSA-N 437.357 2.915 0 1 IFAF CCOC(=O)[C@@]1(c2csc(NC=O)n2)N[C@H](C)Cc2ccc(F)c(Br)c21 587852383 KQOVQRPEGQXYGU-XLFHBGCDSA-N 442.310 2.954 0 1 IFAF COC(=O)Cc1c(C(=O)OC)c(OC)n(NCc2ccccc2Br)c1OC 587941302 RQDAJRZTWVHJFE-UHFFFAOYSA-N 441.278 2.514 0 1 IFAF CCOc1ncccc1-c1n[nH]c([C@@H]2CCN2C(=O)c2ccc(C)cc2-n2nccn2)n1 1772629935 PZWPXXDWHHHTKY-KRWDZBQOSA-N 430.472 2.742 0 1 IFAF Nc1nnc(SCC(=O)N2CCN(c3cccc(Cl)c3)CC2)n1-c1ccccc1 624961 QHIIMQHGRKBEBC-UHFFFAOYSA-N 428.949 2.944 0 3 IFAF O=C(C(=O)N1CCC(CNS(=O)(=O)Cc2ccccc2)CC1)c1cc2ccccc2o1 199718559 JZFGNNREUKDQKA-UHFFFAOYSA-N 440.521 2.974 0 3 IFAF CCCCO[C@H]1C[C@@H](C(=O)N[C@@H](C)CO)N(C(=O)c2c(-c3ccccc3)noc2C)C1 4545959 FMXMFBFIZZQTMF-SNRMKQJTSA-N 429.517 2.547 0 1 IFAF COc1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)C2)c1 8583822 PYAFGIPVCPFKMN-INIZCTEOSA-N 441.509 2.576 0 1 IFAF COc1ccc2c(c1)CO[P@@](=O)(OC[C@@H]1C=C[C@H](n3cnc4c(N)ncnc43)O1)O2 13561212 HXQYDBZWQGKLTA-QOVGUPBBSA-N 431.345 2.605 0 1 IFAF CC(C)C[C@@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 29347321 YUTFDOKLZTWOIW-BDTNDASRSA-N 440.540 2.889 0 1 IFAF C=CC(=O)N[C@H]1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)C1 95575493 HYENKMMXIIWENP-SFHVURJKSA-N 429.498 2.501 0 1 IFAF CNC[C@H]1Oc2c(NC(=O)Nc3ccc(F)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 95833153 VOUNMKNYFUXNQJ-QEEYODRMSA-N 444.507 2.909 0 1 IFAF C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](OC)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C 103148843 YONPLHQGGRZEDP-CCKJBQLDSA-N 444.568 2.986 0 1 IFAF Nc1nc(SCCC(=O)NCCO)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1 103229088 ODDFBUIOMJTRET-UHFFFAOYSA-N 445.932 2.548 0 1 IFAF COc1cc(O)cc(CN2C(=O)N(c3cnn(Cc4c(C)noc4C)c3)C(=O)C2(C)C)c1 115732741 JBSWGLZWXWCGDG-UHFFFAOYSA-N 439.472 2.998 0 1 IFAF CC1(C)c2[nH]nc(Nc3nc(N)nc(Cl)n3)c2CN1C(=O)N[C@H]1C[C@H]1c1ccccc1 115990671 HCWDWDOSGSYGIZ-AAEUAGOBSA-N 439.911 2.890 0 1 IFAF C[C@@]1(Cc2nnc(C(=O)c3nc4ccc(-c5ccccc5)cc4s3)o2)NC(=O)NC1=O 210828595 CLWXXGIYQYIMQC-NRFANRHFSA-N 433.449 2.718 0 1 IFAF O=C(Nc1cc(-c2nc(N[C@H]3CNC[C@@H]3O)c3sccc3n2)ccn1)c1cccs1 223663675 PANQXVXSWCKSOI-KBPBESRZSA-N 438.538 2.812 0 1 IFAF O=C(NC[C@@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1)[C@@H]1CCCc2ncsc21 223934925 HRFKBGNRLIATAU-HIFRSBDPSA-N 441.479 2.562 0 1 IFAF COc1ccc(C=c2nc(O)c(=Cc3ccc(OCc4ccccc4)cn3)nc2O)cc1 254209964 ZYBROJMDRVVDRZ-UHFFFAOYSA-N 427.460 2.528 0 1 IFAF C[C@H](NC(=O)C1CC1)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCOCC4)n3)C2)cc1 261089341 DFBYGRSTUBAYOX-LAUBAEHRSA-N 437.544 2.558 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3ccnc(Cl)c3[nH]2)C(C)C)cc1 586933636 URJGGWFXBMJRQZ-MRXNPFEDSA-N 435.937 2.923 0 1 IFAF CN(C)S(=O)(=O)c1cccc2nc(-c3csc(CNC(=O)OC(C)(C)C)n3)[nH]c12 587014264 NPTNNJYDQJUEME-UHFFFAOYSA-N 437.547 2.961 0 1 IFAF O=C1C(=O)N(CCN2CCN(NCc3ccc(Cl)cc3Cl)CC2)c2ccccc21 1772639393 QMCGOKSGNMSXLG-UHFFFAOYSA-N 433.339 2.845 0 1 IFAF COc1cc(C[C@]2(OC(C)=O)CO[C@H](c3ccc(OC)c(OC)c3)[C@H]2CO)ccc1O 2356662375 MVFOICRFGMQTEI-ZQMYSKGWSA-N 432.469 2.642 0 1 IFAF Cc1ccnc(NC(=O)CCC(=O)N(CC(=O)NC2CCCCC2)C[C@H]2CCCO2)c1 4092766 HARSNQPPMBIQIR-LJQANCHMSA-N 430.549 2.565 0 3 IFAF CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCC1CCCCC1 12479126 HNEWHXUMPORIIP-SFHLNBCPSA-N 446.569 2.736 0 3 IFAF CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(N(C)C)c3C2=O)ccc1OC 1487824 BXVGSZRVMMOLBC-QGZVFWFLSA-N 446.525 2.542 0 1 IFAF COCCNC(=O)c1ccc(N2C(=O)N3CCc4c([nH]c5ccccc45)[C@]3(C)C2=O)cc1 2096954 FWDVGYOSQDFJDE-XMMPIXPASA-N 432.480 2.784 0 1 IFAF biogenic COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H]2CCCCNC2=O)c(OC)c1 4295742 CLARNBVWUVUPSR-UZKOGDIHSA-N 437.496 2.581 0 1 IFAF COc1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@H]23)cc1 5433989 LUOUZNWGLBQACD-MTFMMBMASA-N 438.440 2.941 0 1 IFAF biogenic COc1ccccc1N1CCN(CCNC(=O)[C@@H]2CCCN2C(=O)C2CCCCC2)CC1 40916079 HFBMMSGCHIAIHB-QFIPXVFZSA-N 442.604 2.505 0 1 IFAF in-vitro CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(COC(C)C)c(O)ccc3nc2-1 71296403 CRMFCZFZTNZJRM-DEOSSOPVSA-N 436.464 2.710 0 1 IFAF CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1 95603440 ASJCWGXGCFMQIX-HQRMLTQVSA-N 431.533 2.722 0 1 IFAF O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@@H]1O2 95899381 DGKFIUXFKPBMPY-JBIZMDSKSA-N 428.529 2.869 0 1 IFAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(Cc2cccc(F)c2)C(=O)CO)c1 117308562 CMKDCYUAJJNCCL-UADZTWIMSA-N 439.531 2.656 0 1 IFAF NC(=O)CNS(=O)(=O)c1cccc(-c2nc3cc(C(F)(F)F)cc(Cl)c3[nH]2)c1 586936487 PGBVSOOLGQBZLV-UHFFFAOYSA-N 432.811 2.666 0 1 IFAF O=S(=O)(c1ccc2nc([C@@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1)N1CCOCC1 587076173 KHJSRODOBZAQSI-IBGZPJMESA-N 446.916 2.854 0 1 IFAF COc1ccccc1COc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1 1857547984 UNPKTPYWRLSYLJ-UHFFFAOYSA-N 426.494 2.852 0 1 IFAF COc1c(Br)cc(C=CC(=O)NCCc2c[nH]c(=N)[nH]2)cc1Br 2356690756 JBGLPCYWCRHUHN-UHFFFAOYSA-N 444.127 2.728 0 1 IFAF Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@](C)(C(=O)NS(=O)(=O)C2CC2)C1 61895835 LUFWRHGPXVNRLB-NRFANRHFSA-N 431.514 2.501 0 3 IFAF CC(=O)N(C[C@H]1CCCO1)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N3CCC(O)CC3)cc21 760384 QCTMDRRZRXAZFS-TZIWHRDSSA-N 430.545 2.913 0 1 IFAF COCCCN(C(C)=O)[C@@H]1CC(C)(C)Oc2ccc(C(=O)N[C@@H]3CCCCNC3=O)cc21 2487606 VSDDHILBTAWSTO-WOJBJXKFSA-N 445.560 2.572 0 1 IFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@H]1C(=O)NCCOCCO 4152091 CUTNQEUSIYYDFB-JTHBVZDNSA-N 442.512 2.701 0 1 IFAF CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)/C=C/c1ccc(C)c(Br)c1 13473322 PSHGFCDJRXNWEF-DQUIPJALSA-N 449.345 2.901 0 1 IFAF COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(C(C)=O)CC4)cc2)CC3)cc1 40391224 JODUKPWAQXFJJC-UHFFFAOYSA-N 444.491 2.803 0 1 IFAF COc1ccccc1[C@@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1N 58504210 VCHCNXOIPHDGLQ-MAUKXSAKSA-N 438.459 2.508 0 1 IFAF CO[C@@H]1COCC[C@@H]1N[C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc(Cl)cc3C2)C1 95594784 RSMJZHWPFORZOP-FZFRBNDOSA-N 433.980 2.962 0 1 IFAF O=C(CN1CCOCC1)N1CC[C@@H]2[C@H]1c1cc(-c3ccc(F)cc3)ccc1N[C@H]2CO 95878224 WJGZJFFPIQYOOB-APTRMMRNSA-N 425.504 2.501 0 1 IFAF O=C(c1ccc2c(c1)OCO2)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2Cc1cccnc1 95893867 BQHFFVFALZUAFI-LGVFNWMJSA-N 429.476 2.800 0 1 IFAF COC(=O)[C@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CCCO 100761594 WVYIUPVTXSPATQ-VQHPVUNQSA-N 429.298 2.783 0 1 IFAF O=C(N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CCCC1 101550076 NIUKPMFNVBYRMB-DGIJUCKGSA-N 426.561 2.640 0 1 IFAF CC(C)(CO)NC(=O)[C@H]1[C@H](C(=O)Nc2ncc(Br)s2)[C@@H]2CC[C@H]1C21CC1 168551663 YGARUQSFQBEOFZ-XKAARJIMSA-N 442.379 2.784 0 1 IFAF COc1cc(OC)c([C@@H]2COc3c(ccc4c3[C@@H](O)[C@H](O)C(C)(C)O4)C2=O)cc1OC 238740787 UEXMDRWEQGYGLV-NJDIQBRYSA-N 430.453 2.637 0 1 IFAF CCOC(=O)c1nn(C)c2c1CCC[C@]21c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N12 962663896 JWUBZCWIWXEUMB-LOSJGSFVSA-N 448.523 2.824 0 1 IFAF C[C@@H]1Cc2c3c(cc(O)c2C(=O)O1)O[C@]1(C)[C@H](O)C[C@@H]2C(C)(C)C(=O)[C@H](O)C[C@@]2(C)[C@H]1C3 2356415752 VCNAFGMPMGHLGZ-ZLKNQRLNSA-N 444.524 2.550 0 1 IFAF CC(C)NC(=O)N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@@H]12 2356819326 FBIOLFHWJJYTKL-NHCUHLMSSA-N 434.496 2.805 0 1 IFAF C/C=C/C(=O)N1C[C@@]2(CC(c3cccc(NC(=O)CCCCC)c3)=NO2)C[C@H]1C(N)=O 13478739 JPSPRGXXMGEHQF-WTKHIGFKSA-N 426.517 2.731 0 3 IFAF CC[C@@H](CO)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)ncn1 3986333 CWGQKIIZDCRNGZ-QFBILLFUSA-N 429.908 2.771 0 1 IFAF COC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)Nc3ccc(F)c(Cl)c3)cc21 8592852 POYFMWFKQCLQGB-UHFFFAOYSA-N 444.893 2.892 0 1 IFAF COc1cccc(Nc2cc(N3CCC[C@H]3C(=O)NCCc3ccc(O)cc3)nc(N)n2)c1 39267661 MQQUSWICOAEEKW-FQEVSTJZSA-N 448.527 2.844 0 1 IFAF CC(=O)OC(COC(=O)/C=C/c1ccc(O)cc1)COC(=O)/C=C/c1ccc(O)cc1 49784427 FLRAKBZPZXCSQN-PWHKKFIBSA-N 426.421 2.843 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H](C)N(C(=O)C2CCC2)C[C@@H]1C 95691714 CAPXFCIRSRTCCK-WJONJSRFSA-N 445.560 2.778 0 1 IFAF O=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1 95907125 VKLUEJXQBKWDCF-XUVXKRRUSA-N 446.935 2.514 0 1 IFAF OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(-c4cccnc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O 96282340 IGJJKMHUZMYSHL-VOFPXKNKSA-N 447.940 2.569 0 1 IFAF CC(C)[C@@H](NC(=O)Cn1ccc2c3ccc(C(=O)O)cc3nc-2c1O)C(=O)C(F)(F)F 100729467 LINXMDAHRLCHID-OAHLLOKOSA-N 437.374 2.817 0 1 IFAF Cn1c(=O)n(C[C@@H]2CC2(F)F)c2ccc(C3=C[C@@H]4CN(C(=O)c5ncco5)C[C@@H]4C3)nc21 145232502 RRUVLKVKZHRSAI-ILXRZTDVSA-N 441.438 2.554 0 1 IFAF COC[C@@H](NC(=O)N1CCc2cnc(NCCO)nc2C1)c1ccc(Cl)c(Cl)c1 202126980 JNVMURIZNCBLQA-QGZVFWFLSA-N 440.331 2.643 0 1 IFAF CCOC(=O)[C@]1(CC(=O)c2c(F)cccc2F)NCCc2ccc(C(=O)N(C)C)cc21 962927174 DXXUIBISJNPIEC-HSZRJFAPSA-N 430.451 2.844 0 1 IFAF Cc1[nH]c2ccccc2c1[C@@]1(C(=O)N2CCOCC2)NC[C@H]2CC(=O)N(C)c3cccc1c32 963017425 CNFPIBXFCQYBPK-QUGAMOGWSA-N 444.535 2.632 0 1 IFAF CC(=O)N1CCN(c2cccc(-c3cc(-c4ncco4)c4c(N)ncnn34)c2)C(=O)C1(C)C 1772590885 XDWMFWLEUPGXEZ-UHFFFAOYSA-N 445.483 2.607 0 1 IFAF CS(=O)(=O)c1cccc(-c2cc(N3C[C@H](c4cc(F)c(F)cc4F)[C@@H](N)C3)ncn2)c1 14958755 OAWGQHXWGXOUKV-BEFAXECRSA-N 448.470 2.896 0 1 IFAF in-vivo O=C(N[C@@H]1CCN2C(=O)c3cc(-c4ccsc4)ccc3NC(=O)[C@@H]2C1)c1cnccn1 25199287 GDXGEAYLKDQOGE-BEFAXECRSA-N 433.493 2.560 0 1 IFAF biogenic CCOC(=O)[C@H]1[C@H]2CC[C@H]3C[C@@]4(CCC=C[C@H](CC)O4)NC(=[N+]32)N[C@@]12CCC[C@@H](C)O2 27093043 TUPLOUKUQUZSMN-VKDXLEEUSA-O 432.585 2.789 0 1 IFAF O=C([C@@H]1C[C@H](N2CCN(C(c3ccccc3)c3ccccc3)CC2)CN1)N1CCSC1 28889007 ROHCNTYQICMVSY-GOTSBHOMSA-N 436.625 2.657 0 1 IFAF Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cl)cc(C(=O)N3CCNCC3)c2)n1 72125122 FZIATKARNJUDKF-UHFFFAOYSA-N 436.907 2.870 0 1 IFAF CCC(=O)N1CC2(CN(Cc3cccnc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95864966 OPVOAWGGVFTBMC-NRFANRHFSA-N 434.540 2.621 0 1 IFAF C/C=C/c1ccc([C@@H]2[C@H](CO)N(C(=O)CN(C)C)C23CN(C(=O)C2CCCCC2)C3)cc1 95869219 YUXCXLKUTUCTBW-KYJFRWAFSA-N 439.600 2.729 0 1 IFAF COc1cnc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1 114348183 MTUCDISEUOWTSY-CYBMUJFWSA-N 443.467 2.953 0 1 IFAF N=C(N)N1CCN(c2cc(C(N)=O)nc(-c3ccc(Oc4ccc(F)cc4)cc3)c2)CC1 114591464 NELCSWVKUDEHMA-UHFFFAOYSA-N 434.475 2.794 0 1 IFAF COc1ccc(CCN2CC(=O)N(c3cnn(Cc4c(C)noc4C)c3)C2=O)cc1OC 115733581 AZHISKUTLJELRF-UHFFFAOYSA-N 439.472 2.565 0 1 IFAF COc1cc(-c2cc3ncccc3c(OC[C@H]3CNC(=O)C3)n2)ccc1O[C@@H]1CCOC1 141907250 LPRSGRSPCFWAHI-NVXWUHKLSA-N 435.480 2.988 0 1 IFAF O=C(CO)N1CCC(c2cc3c(-c4cncc(NCc5cccnc5)n4)ccnc3[nH]2)CC1 226087534 DQNVXPSOBCTYIY-UHFFFAOYSA-N 443.511 2.725 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Br)cc3[nH]2)[C@H](C)O)cc1 586935676 FVSHMDZSEPAICF-QFYYESIMSA-N 440.319 2.734 0 1 IFAF Cc1nc2[nH]c(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)nc2cc1Br 587201731 BTRVYWMRMGQHAX-CQSZACIVSA-N 433.262 2.951 0 1 IFAF Cc1c(Br)cnc2[nH]c(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)nc12 587202485 IRYJOBXUOBSVKR-ZDUSSCGKSA-N 433.262 2.951 0 1 IFAF CCn1nccc1C(=O)C[C@@]1(C(=O)OC)N[C@H](C)Cc2ccc(F)c(Br)c21 587760771 QODJDPYZWJWFJM-NSPYISDASA-N 438.297 2.980 0 1 IFAF CCOC(=O)CC[C@]1(c2cccc(CN3CCOCC3)c2)NCCc2nc3ccccn3c21 962992031 WQYNSHWPQMXJRW-AREMUKBSSA-N 448.567 2.899 0 1 IFAF O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(O)c2)[C@@H]1C(=O)c1ccc2c(c1)OCCO2 1890469 GQJHMAQZOIPSAJ-YADHBBJMSA-N 444.443 2.710 0 1 IFAF O=C(O)c1cc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@H]5C=C[C@H](C5)[C@H]4C3=O)cc2)cc(C(=O)O)c1 9781295 LBZHWQCNWOEOIN-QXUMQBBKSA-N 446.415 2.647 0 1 IFAF COc1cc(O)c([C@@]2(O)c3cccc(O)c3C(=O)c3c(O)cc(C)cc32)c(O)c1C(C)=O 15217320 PPECOLGTSOQCTL-XMMPIXPASA-N 436.416 2.857 0 1 IFAF biogenic,in-vitro COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1 38995985 LDXLQEXLXZCYSR-UHFFFAOYSA-N 430.534 2.898 0 1 IFAF in-vivo NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCOC1)S(=O)(=O)c1ccc(Cl)cc1 73196425 ZFSWKYURMTXPDV-BXUZGUMPSA-N 428.860 2.564 0 1 IFAF CN(C)CCOCCOC(=O)CN(C)C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085790 SCQBZHBWWMMZCB-UHFFFAOYSA-N 425.938 2.657 0 1 IFAF Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c3cc(C(=O)O)ccc3n(C)c(=O)c21 95561585 GLOBWOHBNRGVCT-GOSISDBHSA-N 445.523 2.871 0 1 IFAF CCCNC(=O)N1CC2(CN(C(=O)CCC)C2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95664322 AGSKOSIXAJLOJZ-LJQANCHMSA-N 442.560 2.536 0 1 IFAF O=C(c1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95795698 NJAGQZRFVGVPNU-AOHZBQACSA-N 431.467 2.699 0 1 IFAF CN1[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@H]1[C@@H](C(=O)NC1CCCC1)[C@@H]2CO 95797401 LKWCOTDHYCTJLE-PFVHYTGSSA-N 433.552 2.671 0 1 IFAF COc1ccc(NC(=O)NC[C@H]2CC[C@H]3[C@H](CN3Cc3ccccc3C(=O)O)O2)cc1 95869243 VEMHIVCCLFAYFQ-GIVPXCGWSA-N 425.485 2.947 0 1 IFAF CCOc1ccc(Nc2nc(=O)n(CCCO)c(=O)n2Cc2ccc(Cl)cc2)cc1 200525919 MQGOIKGFIRWKLK-UHFFFAOYSA-N 430.892 2.631 0 1 IFAF COc1ccc(C(=O)O[C@H]2CCN3C[C@@H]4C[C@@H](CN5C(=O)CCC[C@@H]45)[C@H]3C2)cc1OC 238772272 NSCGXCFTTLNOMA-VYJAJWGXSA-N 428.529 2.724 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H](CO)[C@H](C)CC 299875885 DQZAYHBLUVBFKW-LQSPJAOLSA-N 432.561 2.671 0 1 IFAF CC(C)C[C@@H]1C(=O)N([C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)C(=O)[C@H]1c1ccc(O)cc1 473198694 VBEJBTCSXMXZFG-FZDIXFNVSA-N 432.517 2.511 0 1 IFAF O=C(O)[C@@H]1Cc2cccc(OC(F)(F)F)c2[C@]2(CCS(=O)(=O)c3ccc(F)cc32)N1 962627349 FWYZGIONXSSCQP-SCLBCKFNSA-N 445.390 2.744 0 1 IFAF N[C@@H]1COc2ccc(Cl)cc2[C@]12N[C@@H](C(=O)O)Cc1cccc(OC(F)(F)F)c12 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440.928 2.674 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95832818 KERWDAWMMUTAKQ-HYFFOGBASA-N 431.577 2.574 0 1 IFAF C[C@@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@@H]1N2)c1ccccc1 95881081 ZNKCVDSDSIXOLP-ATKLBROFSA-N 433.552 2.934 0 1 IFAF Cc1ncccc1Oc1ncnc(O[C@H]2C[C@H]3C=C[C@@H](C2)N3S(=O)(=O)C2CC2)c1C 103233176 KCNFGDJUPGBTGX-FVQHAEBGSA-N 428.514 2.923 0 1 IFAF CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H]1CCC[C@H]2N1CC[C@H](O)C1 299825855 CMXMFMTUSBCGOU-XJRBWHPUSA-N 426.388 2.666 0 1 IFAF CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@@]12Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587581118 GEQZOTIAIIVIBY-FMKFIRIRSA-N 425.437 2.523 0 1 IFAF CCOc1cc(-c2ccc(C(F)(F)F)cc2)nn1C(=O)Cn1cnc2c(cnn2C)c1=O 587866553 NCGFLCHGDFTKCQ-UHFFFAOYSA-N 446.389 2.751 0 1 IFAF COCCNCCC(=O)Nc1sc2c(c1-c1nc3cnc(C)cc3s1)CCNC2 1857603847 SUKXMPWKMRTNAH-UHFFFAOYSA-N 431.587 2.939 0 1 IFAF COC(=O)C[C@@H]1OC(C)(C)[C@@H]2[C@H](OC(C)=O)C[C@]3(C)Oc4cc(C)oc(=O)c4C[C@@H]3[C@]12C 2356325488 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IYGXBRXLKQCVJB-UHFFFAOYSA-N 447.514 2.736 0 1 IFAF CC(C)OC(=O)c1cc(NC(=O)[C@@H]2[C@@H]3CC[C@H](O3)[C@H]2C(=O)O)cc(C(=O)OC(C)C)c1 169687309 XBGRXJILLRDHNG-WNRNVDISSA-N 433.457 2.634 0 1 IFAF COc1cc(OC)cc(N(CCO)c2ccc3ncc(-c4cnn(CCO)c4)nc3c2)c1 204147129 YHGCMZIYHWHQKR-UHFFFAOYSA-N 435.484 2.633 0 1 IFAF Cn1c(=Cc2ccccc2)c(O)nc(=Cc2ccc(OCCCc3cccnc3)cc2)c1=O 253636045 SYZMPSPEIFFRFN-UHFFFAOYSA-N 439.515 2.550 0 1 IFAF CC[C@H](C)C(=O)O[C@H]1C[C@](C)(O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21 299854113 ULAAPVRVEVCSJH-QOPMPQMQSA-N 438.561 2.831 0 1 IFAF Cc1nccc2[nH]c(-c3cc(S(=O)(=O)NCCCN4CCCC4=O)ccc3Cl)nc12 586943898 IULIMFLQSMFGSU-UHFFFAOYSA-N 447.948 2.878 0 1 IFAF C=C(NC(C)=O)c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587202933 IPSGLOTVKMPLAQ-UHFFFAOYSA-N 446.555 2.712 0 1 IFAF O=C(c1nc(-c2cn(-c3cccc(F)c3)nn2)no1)n1ncc2ccc(Cl)cc2c1=O 587652147 XEDYXXZCCXUEIQ-UHFFFAOYSA-N 437.778 2.508 0 1 IFAF CCOC(=O)[C@]1(c2ccccc2C2OCCCO2)N[C@H](C(=O)O)Cc2cc(F)ccc21 962901842 SLCUICOIYNZBRG-CVDCTZTESA-N 429.444 2.667 0 1 IFAF COC(=O)[C@@H]1C[C@H](O)CN1[C@]1(c2ccccc2)C(=O)Nc2ccc(-c3c(C)noc3C)cc21 1772653402 XOSFYAIGUFOSNU-HMHJJOSWSA-N 447.491 2.762 0 1 IFAF Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC[C@@H](N)C(F)F)c4)cnn3c2)cn1 1857613884 LEZKKYMBNZATER-OAHLLOKOSA-N 431.472 2.571 0 1 IFAF O=C1c2cc(Cl)c(Cl)cc2C(=O)N1CCCCN1CCN(c2ncccn2)CC1 29306758 DRCSETNTACRVAJ-UHFFFAOYSA-N 434.327 2.982 0 1 IFAF CC1(C)CO[C@@H]1CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c1ccc(Cl)cc1 73158786 MNURMQZMJMYZFQ-ZIAGYGMSSA-N 442.887 2.952 0 1 IFAF CN(Cc1ccccc1)c1ccc2c(c1)n1ncc(I)c1n[n+]2[O-] 95580307 WMUDQEZWKZFGTJ-UHFFFAOYSA-N 431.237 2.757 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccccc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95849056 GCEGHEORNIPRDN-HYFFOGBASA-N 440.544 2.699 0 1 IFAF CC(=O)N1CC2(C1)CN(c1nccnc1OC1CCN(c3ccc4ccccc4n3)CC1)C2 96168776 ZETYNRSJSYSDEY-UHFFFAOYSA-N 444.539 2.741 0 1 IFAF CCn1cc(C(=O)Nc2nccs2)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c21 96905729 CVTBNXVVQNMQDY-LLVKDONJSA-N 433.484 2.807 0 1 IFAF Cc1cc(C)n2nc(CCc3nc(-c4ccccc4)cn3CCN3CCOCC3)nc2n1 113422497 BKEJOVBLBCPACJ-UHFFFAOYSA-N 431.544 2.722 0 1 IFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@H]5C[C@H]4CN5)cn3)nc2n1C1CCCC1 261119146 JHHINTVZHOALDI-APWZRJJASA-N 446.559 2.937 0 1 IFAF CCc1nn(CCO)c2c1[C@@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O 261188006 YDIQBHXHQQZJQQ-LJQANCHMSA-N 426.904 2.848 0 1 IFAF Cc1cc(Br)c2[nH]c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c1 586941600 LFQIASUSOAYKPW-UHFFFAOYSA-N 438.303 2.884 0 1 IFAF CN(C)C[C@@H]1CCC[C@H](CN(C)C)[C@@]12N[C@@H](C(=O)O)Cc1c(Cl)cc(F)c(F)c12 962975748 MPRWXHOFMYFDCB-URCVVBJGSA-N 429.939 2.952 0 1 IFAF O=C1[C@@H]2CCC(=O)N2Cc2ccccc2N1CCCCN1CCN(c2ccccn2)CC1 1857768221 URRAIIHEWGPCQK-QFIPXVFZSA-N 433.556 2.522 0 1 IFAF CC(=O)OCC[C@]1(CO)CC[C@]2(O1)[C@H](C)CC[C@H]1[C@]2(C)CC[C@H](OC(C)=O)[C@@]1(C)CO 2356392437 CHNDULJLIUIMSA-VAVNUEAYSA-N 440.577 2.996 0 1 IFAF CCOC(=O)[C@]12CCCC=C1N(Cc1ccccc1)C(=O)[C@H](CC(=O)N1CCOCC1)C2 199244166 CSYFLNDZDJTQBN-NLFFAJNJSA-N 440.540 2.901 0 3 IFAF COC(=O)[C@@H]1C(=O)[C@H](C(=O)OC)[C@H](c2cccs2)C(C#N)(C#N)[C@H]1c1cccs1 17173038 GWOPPHUGLNDDGP-FZKCQIBNSA-N 428.491 2.872 0 1 IFAF CCN(CC)CCN1C(=O)[C@](O)(c2ccccc2)c2c1cc(C(N)=O)cc2C(F)(F)F 28341733 VAEJGCPNIKWEIU-NRFANRHFSA-N 435.446 2.729 0 1 IFAF N=C(N)c1ccc(OCCOc2ccc(C[C@H](NC(=O)c3ccccc3)C(=O)O)cc2)cc1 29561401 AJZFNBSLCGENRG-QFIPXVFZSA-N 447.491 2.854 0 1 IFAF COC(=O)COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1 71405085 NXKIEGSMAYENNA-UHFFFAOYSA-N 447.455 2.501 0 1 IFAF COc1ccc(C(=O)C2CCN([C@@H]3CN(C(=O)c4cccs4)CC[C@H]3O)CC2)cc1 84689072 PXTWBDBXLYIQNL-WOJBJXKFSA-N 428.554 2.927 0 1 IFAF COCCn1c(-c2ccccc2Cl)nc2c(N3CCN4C(=O)CC[C@@H]4C3)nc(C)nc21 103243455 UMOAQZWINKQHMZ-OAHLLOKOSA-N 440.935 2.913 0 1 IFAF CN(C)Cc1cccc(N2C(=O)c3ccccc3[C@]2(O)c2ccc3c(c2)NC(=O)CO3)c1 116253021 LKIILXJTZLQLGF-RUZDIDTESA-N 429.476 2.933 0 1 IFAF CC(C)C(=O)[C@@H]1C(=O)C(=O)N(c2ccc(-c3ccon3)cc2)[C@@H]1c1cccnc1OCCO 169695303 JVQJYPZKQIGGJL-WOJBJXKFSA-N 449.463 2.606 0 1 IFAF COCCCn1nc(C)c2c(Cl)cc([C@H](C)N(C(=O)[C@H]3CNCCN3)C3CC3)cc21 220203778 LGEJHNUSHWOFFH-HNAYVOBHSA-N 433.984 2.648 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N(C)C[C@@H]4CCCO4)n3)C2)cc1 261112096 IFLQDFCBKIWDIE-BULFRSBZSA-N 439.560 2.947 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCCCc2ccccc2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@H]1O 299882671 QDIRLWPIZWSOMW-MIPJUDGFSA-N 428.573 2.991 0 1 IFAF Cc1csc([C@@](O)(Cc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)C(F)(F)F)n1 587093445 DYXAUJAHEMBQON-HNNXBMFYSA-N 434.465 2.571 0 1 IFAF C[C@H](C(=O)N1CCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NC(=O)c3cncnc3)[C@H](C)[C@H]2[C@H]1O 2356309075 WUCHLTJKSMIIEI-RSWCNLLYSA-N 428.577 2.657 0 1 IFAF CN(CC1CCOCC1)C(=O)C[C@H]1C(=O)NCCN1CC(c1ccccc1)c1ccccc1 12303508 AENANKAIZZMLSN-VWLOTQADSA-N 449.595 2.894 0 3 IFAF O=C(Nc1ccc(OCc2ccccc2)cc1)Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1 61908463 HKQZTGHGMAJUKE-OKZBNKHCSA-N 442.497 2.944 0 3 IFAF N=C(N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1 12355223 WQWOHPVWTNJMHH-QFIPXVFZSA-N 448.548 2.717 0 1 IFAF CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c(-c4cc(C)n(C)n4)n[nH]c2-3)C(=O)O1 28949234 PTWDHMJKXQKURK-KRWDZBQOSA-N 434.500 2.736 0 1 IFAF CCOC(=O)c1nn(-c2ccc(I)cc2)c(=O)c2c(N)scc12 40834547 QHJVWGMKHIFEDX-UHFFFAOYSA-N 441.250 2.811 0 1 IFAF C[C@@H](Nc1nc(N)nc(-c2ccc(C[C@H](N)C(=O)O)nc2)n1)c1ccc2ccccc2c1 40864412 DIJNYDVGZLDZAL-YJYMSZOUSA-N 429.484 2.797 0 1 IFAF COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3Nc4ccccc4[C@@H]3N(C)C2=O)CC1 40980207 LOPOWGDCEGLSLV-GOTSBHOMSA-N 449.555 2.637 0 1 IFAF Cc1ccccc1-c1ccc([C@H]2[C@@H](CO)N3C(=O)CN(C(=O)c4cccnc4)C[C@@H]23)cc1 95662671 PWWGPPAFJNXYSE-JBRSBNLGSA-N 427.504 2.868 0 1 IFAF COc1ccccc1CN1[C@H](CO)[C@H](c2ccccc2)C12CN(C(=O)c1ccccn1)C2 95794533 LPDBRNVBZMJHRJ-VWNXMTODSA-N 429.520 2.945 0 1 IFAF CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95885223 YJLZEKXXFSNZLA-LVFSCSRESA-N 431.360 2.629 0 1 IFAF C[C@]12CC[C@@H](OC=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)[C@@H](OC=O)C[C@@]12O 118937567 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DQIDFIKYNHPXIK-UHFFFAOYSA-N 447.451 2.764 0 1 IFAF CO[C@@H]1C=C[C@]23c4cc5c(cc4CN(CCc4ccc(O)cc4)[C@H]2C(=O)N(C)[C@@H]3C1)OCO5 2356446545 MNZZTIOCKJEHEP-BNWQNPBSSA-N 448.519 2.601 0 1 IFAF COc1ccc([C@H]2ON=C(c3ccc(N(C)C)cc3)[C@@H]2C(=O)N2CCOCC2)c(OC)c1 773064 JXRSNEQYKJGONJ-JTHBVZDNSA-N 439.512 2.720 0 1 IFAF C=C(C)C(=O)O[C@@H]1C2=C(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]2(C)C[C@H]2OC(=O)C(=C)[C@@H]12 14782639 IPQFJABIBGZSAB-UPCKACQUSA-N 432.469 2.566 0 1 IFAF biogenic O=S(=O)(c1ccc(N2CCOCC2)cc1)N(CCc1ccccc1F)Cc1c[nH]cn1 26661039 SSPOEJNIXCJANS-UHFFFAOYSA-N 444.532 2.819 0 1 IFAF CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@@H]4O[C@H](C[C@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31 40957674 UPNPHDYOBCYLCB-IWKQNVGOSA-N 438.561 2.746 0 1 IFAF COCCCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)CSC(C)=O)cn2)cc1 42878310 RCTSTPPUISNYKJ-UHFFFAOYSA-N 438.527 2.760 0 1 IFAF CSc1nn2c(=O)cc(N3CCOCC3)nc2n1Cc1cccc(C(F)(F)F)c1C 84616774 JGXLVHIJLDKGLV-UHFFFAOYSA-N 439.463 2.825 0 1 IFAF CCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(=O)C1CC1)C[C@@H](C)[C@H](OC)CN(C)C2=O 95689987 VQXGITUCISALNO-WHSLLNHNSA-N 445.560 2.778 0 1 IFAF O=C(c1cccnc1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95866211 ZQHBRDKWSCDSEC-CQOQZXRMSA-N 431.467 2.699 0 1 IFAF COc1cc(C(C)C)c(Cn2cnc3nc(N)nc(N)c32)cc1I 96924156 AIOSARROJVJYTM-UHFFFAOYSA-N 438.273 2.776 0 1 IFAF COc1ccc([C@@H]2[C@@H](CNC(C)=O)OC(=O)N2c2ccc(N3CCOCC3)c(F)c2)cc1 169338422 MPWXNCSMPJQRES-FGZHOGPDSA-N 443.475 2.874 0 1 IFAF C[C@H]1C(=O)NC(=O)[C@]12Cc1cc3ccc(CN4CCC(Cn5ccnc5)CC4)nc3cc1C2 169703624 MRLCCWVCTWOEIB-QLXKLKPCSA-N 443.551 2.721 0 1 IFAF C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(OCC(F)(F)F)nc1 217400962 OEGBQUWOHADSRG-OPQQBVKSSA-N 445.373 2.831 0 1 IFAF N[C@](CO)(CCc1ccc(-c2coc(-c3ccc(F)cc3)n2)cc1)COP(=O)(O)O 299837391 QQZRHZRWMMJCAU-FQEVSTJZSA-N 436.376 2.879 0 1 IFAF CS(=O)(=O)c1cnc(O[C@H]2CC[C@H](OC3CCN(CC(F)(F)F)CC3)CC2)cn1 473105309 SBJNIHDBQGTMPW-HDJSIYSDSA-N 437.484 2.613 0 1 IFAF CN(C)S(=O)(=O)c1ccc2nc(-c3nnn(Cc4cccc(F)c4)c3Cl)[nH]c2c1 587162238 UUAWRJRMXJIPII-UHFFFAOYSA-N 434.884 2.913 0 1 IFAF Cc1cc2c(cc1O)[C@]1(CC(=O)[C@@H](n3cncn3)[C@H](c3cccs3)C1)N[C@H](C(=O)O)C2 963487000 ARYFUCZDQABXEN-AKUOHEDMSA-N 438.509 2.536 0 1 IFAF COC(=O)CN1C(C)=C[C@@]2(N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c2cccc(F)c21 963522533 FEYMCSKVCJSBLZ-GAJHUEQPSA-N 426.444 2.579 0 1 IFAF O=C(CCCCN1C(=O)c2ccccc2S1(=O)=O)Nc1ccc(O)c2ncccc12 1857584143 SZNNJYLHQXAJDQ-UHFFFAOYSA-N 425.466 2.894 0 1 IFAF CC(C)C[C@H](N[C@@H](Cc1cncn1Cc1ccc(OC(F)(F)F)cc1)C(=O)O)C(=O)O 1549634 INDKXZFFGBWLQS-IRXDYDNUSA-N 443.422 2.915 0 1 IFAF N=C(N)c1cccc(CNC(=O)c2cc3cc(N)ccc3n2Cc2cccc(C(=N)N)c2)c1 13474310 IXDNONYWPHTGPP-UHFFFAOYSA-N 439.523 2.770 0 1 IFAF CC(C)NC[C@H](O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1 28711451 APIQROUTEXZEDZ-UWJYYQICSA-N 440.479 2.536 0 1 IFAF CCOC(=O)c1c(SC)nn2c(=O)n(-c3ccc(Cl)c(C(F)(F)F)c3)nnc12 35245073 NHSSYSPNPUTJDX-UHFFFAOYSA-N 433.799 2.846 0 1 IFAF COc1ccccc1N1CCN(CCCN2C(=O)N[C@]3(CCc4ccccc43)C2=O)CC1 49125221 SBKHEDZZMPNVER-VWLOTQADSA-N 434.540 2.601 0 1 IFAF CC[C@H](C)[C@@H](CO)NC(=O)[C@@H]1C[C@H](OCc2cccc(OC)c2)CN1C(=O)c1ccco1 82213773 MDVNJRWDPPNTBH-DVWBAYGPSA-N 444.528 2.611 0 1 IFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(C)=O)[C@@H](C)CO2 95688158 AQNXNBUYRLAZPE-CKJXQJPGSA-N 448.564 2.571 0 1 IFAF COC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@H]2[C@H](CO)O1 95899991 AHFRCHZABWAFHS-DCZASFAJSA-N 442.468 2.897 0 1 IFAF CC(=O)N1CCN(c2nccnc2OC2CCN(c3ccc4ccccc4n3)CC2)CC1 96168775 FCPFBRLAHIQHPT-UHFFFAOYSA-N 432.528 2.741 0 1 IFAF CN(C)C[C@H](Cc1ccccc1)c1cccc(OCCNS(=O)(=O)c2cn(C)cn2)c1 114735637 JVJZPQXPPCKFEZ-NRFANRHFSA-N 442.585 2.665 0 1 IFAF CCCn1c(C)nc(C(=O)NC[C@@H](O)CN2CCN(c3cccc(Cl)c3C)CC2)c1C 115181120 ULVJNAKJPCJFNL-LJQANCHMSA-N 448.011 2.785 0 1 IFAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccc(N)nc4c3)CC1)C2 167303418 HAGUTXCPRSDOPJ-UHFFFAOYSA-N 432.528 2.729 0 1 IFAF CCN(CC)S(=O)(=O)c1ccc2nc(CS(=O)(=O)c3ccc(OC)cc3)[nH]c2c1 586920988 UNRMBGJONXLKCM-UHFFFAOYSA-N 437.543 2.576 0 1 IFAF CN(C)S(=O)(=O)c1cccc2nc([C@H]3CC(=O)N(Cc4ccc(F)cc4F)C3)[nH]c12 587150941 VOCZHMUBLIXQSF-ZDUSSCGKSA-N 434.468 2.608 0 1 IFAF Cc1noc(-c2nc(C)c3c(c2N)C(=O)N(Cc2ccc(Br)cc2)C3=O)n1 653775540 RAALRCGQNHGZCJ-UHFFFAOYSA-N 428.246 2.889 0 1 IFAF COC1=CN(c2ccc(OC)cc2)C(C(=O)O)=C[C@@]12NC[C@H]1CC(=O)N(C)c3cccc2c31 963030442 NTDLNJFLRCDOET-BZQUYTCOSA-N 447.491 2.920 0 1 IFAF Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)[C@H](c3ccccc3F)C2)nc1 1772608417 RMKKVLHHOCDXAP-FQEVSTJZSA-N 431.533 2.744 0 1 IFAF COc1cc(C[C@@H]2[C@H]3O[C@H](c4ccccc4)[C@@H](CN2C(C)=O)N3C(C)=O)cc2c1OCO2 2356555204 LWBQQWFBVWVQDG-JDCWHPJTSA-N 438.480 2.512 0 1 IFAF COc1ccc(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)c(Cl)c3)c2N)cc1OC 8595777 GSGWLZSBUYMNAR-UHFFFAOYSA-N 448.842 2.561 0 3 IFAF CN[C@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)Nc1cccc2ccccc12)C(C)C)C(C)C 61925529 ZLKBWOYLJUESSU-TYCQWZJGSA-N 426.561 2.668 0 3 IFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CC[C@@H](NC(C)=O)C2)c(OC)c1 4296193 UGVMIWVTDVVLCV-OAOOKAIFSA-N 437.496 2.533 0 1 IFAF CC[C@@H](C)NC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCc4ccccc43)cc2c1=O 4654436 RSZIEWFFKVHYGW-CQSZACIVSA-N 425.510 2.808 0 1 IFAF CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ncccc4C)cc3)cc2n(C)c1=O 13678936 PESYZRPTBVLILA-UHFFFAOYSA-N 447.495 2.826 0 1 IFAF COC(=O)CN1[C@H]2CC[C@@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(I)cc1)C2 13745914 LHGWXWFENXILDS-HWMZRRJGSA-N 443.281 2.574 0 1 IFAF CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc(C)o4)CC3)c(F)c2)C(=O)O1 28525226 TXPIMXFQZMHCGJ-IBGZPJMESA-N 430.480 2.511 0 1 IFAF CCOC(=O)C(=O)Nc1nc(-c2ccc3c(c2)OC[C@H](CN2CCCCC2)O3)cs1 40639466 RTFABBRCYOUZEP-HNNXBMFYSA-N 431.514 2.937 0 1 IFAF NC(=O)[C@@H](CCC(F)(F)F)N(C[C@H]1CCCOC1)S(=O)(=O)c1ccc(Cl)cc1 73163404 LPLQFQASZSTOMW-IUODEOHRSA-N 442.887 2.954 0 1 IFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]1N2Cc1ccccc1 95879608 MCSQDPQGWUJDFB-AZOUXBGGSA-N 448.494 2.991 0 1 IFAF O=C(C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1 95900892 ZRCRXWGBTMXJDJ-QXPQREGVSA-N 443.544 2.661 0 1 IFAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(NC[C@@H]3CC[C@](C)(O)C3)c2c1=O 143300613 XHTRQJHEEBJZIZ-NSYGIPOTSA-N 449.555 2.795 0 1 IFAF CN[C@@H](C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)Nc1cccc2ccccc12)C(C)C)C(C)C 195462264 ZLKBWOYLJUESSU-ORYQWCPZSA-N 426.561 2.668 0 1 IFAF C[C@@]1(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS(=O)(=O)C2(CCC2)C(N)=N1 217746091 XWJUDLOWAPGUSX-IBGZPJMESA-N 434.468 2.536 0 1 IFAF O=C(c1ccc2nc(CCc3cc(F)c(F)c(F)c3)[nH]c2c1)N1CCN(CCO)CC1 587138358 JKVIYZPEFBNWAB-UHFFFAOYSA-N 432.446 2.516 0 1 IFAF COC(=O)c1cc(Cl)c2[nH]c(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)nc2c1 587201987 FEKBBMVSUVWMFR-HNNXBMFYSA-N 431.832 2.925 0 1 IFAF CCOC(=O)c1cc(Br)c2[nH]c([C@H](CC(N)=O)NC(=O)CC(C)C)nc2c1 587204653 QUSLXKBEEBKSKB-ZDUSSCGKSA-N 439.310 2.581 0 1 IFAF Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)[nH]c2nc([C@H]3CC[C@@H]3N)nc1-2 587247247 WZZQECQBLIEMRB-WFASDCNBSA-N 429.463 2.691 0 1 IFAF O=C(O)CCCC(=O)N1CCC2(CC1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587582686 NENAYGLDWDGRQQ-FQEVSTJZSA-N 425.437 2.970 0 1 IFAF NC(=O)c1c(F)ccc(OC[C@@H]2COc3ccc(I)cc3O2)c1F 1772623060 MXROKUANXUBPGQ-VIFPVBQESA-N 447.175 2.887 0 1 IFAF Cc1cc(OCC(=O)O)cc(N2CCN(S(=O)(=O)c3ccc(OC(C)C)cc3)CC2)c1 1772636711 WESMGQJTPZIIKU-UHFFFAOYSA-N 448.541 2.757 0 1 IFAF CC=C(C)C(=O)O[C@H]1Cc2c(c(CCCO)c3oc(CO)cc(=O)c3c2O)OC1(C)C 2356321619 GCLQXXGBZMGWAO-KRWDZBQOSA-N 432.469 2.507 0 1 IFAF c1cc(-c2ccc3c(c2)OCO3)nc(N[C@@H]2CO[C@@H]3[C@@H](NCC4CCCCC4)CO[C@@H]23)n1 2356860180 UCLGJYNPHWGLIV-CSGUBPAMSA-N 438.528 2.989 0 1 IFAF C[C@@H]1CCCCN1CCCNC(=O)c1ccc2c(=O)n(-c3ccccc3F)c(=O)[nH]c2c1 28639607 MLQPVSUJRIRYPU-MRXNPFEDSA-N 438.503 2.812 0 1 IFAF C[C@@H]1C[C@@H](CN([C@H](CCC(F)(F)F)C(N)=O)S(=O)(=O)c2ccc(Cl)cc2)O1 73166527 YAYPZOSESAPDFR-SCDSUCTJSA-N 428.860 2.705 0 1 IFAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H]2C(=O)N2CCCNCC2)cs1 82073250 VCGMBTCRMJOBOS-SFHVURJKSA-N 428.558 2.635 0 1 IFAF CCCCNC(=O)[C@@H](CSCNC(C)=O)NC(=O)c1csc(Nc2ccccc2)n1 82084305 ICODTGRXJWJLOS-MRXNPFEDSA-N 449.602 2.728 0 1 IFAF O=C(O)[C@@H]1CCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O 95872219 VLYHLCQLLVPWJM-NJDAHSKKSA-N 432.476 2.910 0 1 IFAF Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cn5cncn5)C4)cc23)ccn1 200819873 OHAWTTBQBDLXCC-WZONZLPQSA-N 431.500 2.629 0 1 IFAF Cc1nn(C)c2sc(C(=O)N[C@H](C)c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)cc12 587037119 DVBQXTSBZLSPCT-LLVKDONJSA-N 446.558 2.561 0 1 IFAF Cc1ccc2c(ccc3nc(Cn4cc(I)c(C(=O)O)n4)[nH]c32)n1 587185819 ORUNKHZNWIMQDA-UHFFFAOYSA-N 433.209 2.967 0 1 IFAF CCS(=O)(=O)c1ccc2nc(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)[nH]c2c1 587217183 BFNDNYUXLMZOIM-UHFFFAOYSA-N 431.514 2.936 0 1 IFAF COc1ccc2c(c1OC)[C@](C)(c1cnc(N)nc1C)N(C(=O)c1ccccc1N)CC2 963143712 SNWALCVQEKBAOY-DEOSSOPVSA-N 433.512 2.929 0 1 IFAF Oc1nc(N2CCOCC2)nc(NC[C@@H]2CCCCN2)c1-c1nc2ccccc2s1 1772603009 KZMXHYHAVRGRET-AWEZNQCLSA-N 426.546 2.850 0 1 IFAF Oc1nc(N2CCOCC2)nc(N[C@H]2CNCC(F)(F)C2)c1-c1nc2ccccc2s1 1772611863 QOEOVKVLKRVRNR-GFCCVEGCSA-N 448.499 2.705 0 1 IFAF CNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2 1857637723 LHKIAELCKQHVBI-NSHDSACASA-N 448.570 2.739 0 1 IFAF COc1ccc(NC2CCN(S(=O)(=O)c3ccc(-c4cnn(C)c4)cc3)CC2)nc1 1857752990 CDLMIUHABDOHHW-UHFFFAOYSA-N 427.530 2.756 0 1 IFAF C[C@H](CC=CC=C[C@@H]1CC[C@]2(C[C@@H]3OC[C@](C)(C(=O)O)[C@@H]3O2)O1)OC(=O)[C@H](C)[C@@H](C)O 2356463635 HITJIMVQWUIHFQ-XBVRLGNMSA-N 438.517 2.591 0 1 IFAF O=C(Nc1ccccc1)[C@@H]1O[C@H](CCN2CCN(c3ccc(F)cc3)CC2)CC[C@@H]1O 2356549010 NWPDKQNWVCJBAI-RJGXRXQPSA-N 427.520 2.885 0 1 IFAF CC1(C)C[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H]1C[C@H]3C[C@@]12CC[C@]3(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O 2356619462 HECZBOLMTSIADD-AZDYVTEESA-N 438.605 2.604 0 1 IFAF CCCCC[C@H](O)C=CC=C(C[C@H](O)CO)[C@@H](CCCCCCC(=O)O)NC[C@H](C)O 2356768069 JRTYBZLZAZUAMC-XXTHSBEZSA-N 443.625 2.918 0 1 IFAF CCCSc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCN23)cc1OC 36382330 GPXNFDKBSZWHHU-XWQURZDVSA-N 446.569 2.881 0 3 IFAF Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CCCC[C@H]2C)C1 250993124 PPZYXLPJPZNQIS-SOANQCLISA-N 438.594 2.611 0 3 IFAF COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC)[C@H]1OC 11681287 FPGCYQVKNKEGRQ-RIRCXVLRSA-N 428.529 2.935 0 1 IFAF COCCn1c(=O)c(NCc2ccc(O)cc2)c2n(c1=O)C[C@H](CC1CCCCC1)N2 82204771 OQGDIWPYCGMSNH-SFHVURJKSA-N 428.533 2.739 0 1 IFAF O=C(C[C@H]1C[C@@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@@H]2[C@H](CO)O1)NCC1CC1 95900888 ZRCRXWGBTMXJDJ-YZBYQZESSA-N 443.544 2.661 0 1 IFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Nc4cccc(C(F)(F)F)c4)nc23)N1 205041954 AVTXBZGFYJZSCB-MLPAPPSSSA-N 444.377 2.641 0 1 IFAF CN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21 205859072 WFPLKANBSQGCJH-UHFFFAOYSA-N 430.516 2.580 0 1 IFAF O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1cc2cnccc2[nH]1 206004494 XHYCUBHLLDKHDF-UHFFFAOYSA-N 428.420 2.999 0 1 IFAF CCN(C(=O)c1cc(C)ccc1-n1nccn1)[C@@H](C)Cn1nnc(-c2ccc(F)cc2)n1 210438134 LAPXEGYDIDMVOP-INIZCTEOSA-N 434.479 2.919 0 1 IFAF C[C@H]1C[C@]2(Cc3ccc(Cl)cc3[C@@]23NC(=N)N(Cc2ncccn2)C3=O)C[C@@H](C)[C@@H]1O 473197611 BYZHLVABPPSOEX-KVQIGDDCSA-N 439.947 2.861 0 1 IFAF COc1cccc2c3c(cnc12)CCN[C@H]3c1c(C)nn([C@H]2CCS(=O)(=O)C2)c1Cl 963051905 ZJIXSVMSEYLULV-XOBRGWDASA-N 446.960 2.996 0 1 IFAF O=C1[C@@H]2Cc3nc[nH]c3[C@@](c3cc(F)c(F)c(F)c3)(C3CCC3)N2C(=O)[C@@H]2CCCN12 963218406 RZKAXPZPLQDQSI-HOIFWPIMSA-N 430.430 2.629 0 1 IFAF CNC(=O)c1cc([C@]2(c3ccc(Cl)cc3)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c[nH]1 963521909 DIALRPQUXCIHEZ-MBSDFSHPSA-N 439.899 2.933 0 1 IFAF COc1ccc(Cl)c(CN2Cc3cc(OC)c(OS(N)(=O)=O)cc3C[C@@H]2C)c1 1857599537 SSGKZTCZGHFIDC-LBPRGKRZSA-N 426.922 2.886 0 1 IFAF Nc1ccc(Cl)cc1CN1CCN(C(=O)CNC(=O)CC2CCC(F)(F)CC2)CC1 1857755257 UOLXZWFQGHZXPX-UHFFFAOYSA-N 442.938 2.898 0 1 IFAF C[C@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2cccnc2Oc2ccccc2)C1 61896047 AFCGOOSMLUFQQR-QFIPXVFZSA-N 443.525 2.725 0 3 IFAF CCCCN1C(=O)[C@@H](CC(=O)NCCc2ccccn2)CC(C(=O)N(CC)CC)=C1C 61921487 CVEMUVASMMWYFE-LJQANCHMSA-N 428.577 2.921 0 3 IFAF COC(=O)C[C@H](NC(=O)OCc1ccccc1)[C@H](C(C)=O)C(=O)OCc1ccccc1 5835503 PSPFLYBTFUPGPA-FPOVZHCZSA-N 427.453 2.793 0 1 IFAF O=C(N[C@H]1CCCCN(CCCc2ccccc2)C1=O)c1ccc(OP(=O)(O)O)cc1 13440992 JKNXNBWFPBWWLJ-FQEVSTJZSA-N 446.440 2.902 0 1 IFAF COC(=O)[C@@H](Cc1cc(OC)c2c(c1)OCO2)[C@@H](Cc1ccc2c(c1)OCO2)C(=O)OC 15268418 KTVCMDZMYIVGEN-CVEARBPZSA-N 444.436 2.516 0 1 IFAF biogenic CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)/C=C/c4ccco4)CC3)cc21 45302783 XQXDTNLJSZQOBJ-AATRIKPKSA-N 439.443 2.814 0 1 IFAF CCc1nc(C(=O)N[C@H](CSCNC(C)=O)C(=O)NCCC2=CCCCC2)cs1 82071026 ZULGTVVBZMFDEX-MRXNPFEDSA-N 438.619 2.637 0 1 IFAF COCCCN[C@@H]1CC2(CCCCC2)Oc2ccc(C(=O)NCCN3CCOCC3)cc21 82180348 HMNFHXMXNTZXNO-JOCHJYFZSA-N 445.604 2.901 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O[C@H]1CN(C)C 95862400 VABJLQQHMRLJOL-BSRJHKFKSA-N 439.556 2.650 0 1 IFAF CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2ccc(Cl)c(Cl)c2)O1 95885226 YJLZEKXXFSNZLA-VVWQDTPRSA-N 431.360 2.629 0 1 IFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)cc(Nc4ncc(Cl)cc4Cl)nc23)N1 145511132 DFXNKHZZJAAAIJ-BASWHVEKSA-N 445.270 2.929 0 1 IFAF O=C(N[C@@H]1CCNC[C@@H]1F)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12 165111835 DITJAQDLMCTKAT-IPMKNSEASA-N 444.461 2.779 0 1 IFAF Cc1cnc([C@@H](O)[C@@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)s1 218643681 UMXYERGGYAZKSZ-BEFAXECRSA-N 426.546 2.576 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)CC1 253701768 YNJVCNKZQNAPMV-KNNWPQOTSA-N 435.568 2.651 0 1 IFAF CO[C@H](C)COC1CCC(c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)CC1 587952508 SIWRBJNGWRRGLI-KLAILNCOSA-N 437.562 2.662 0 1 IFAF Cc1cc2c(cc1O)[C@H](c1cc(C(F)(F)F)ccc1N(C)CC(=O)O)N[C@H](C(=O)O)C2 963521310 AZHZRDRTPAKTHS-HNAYVOBHSA-N 438.402 2.929 0 1 IFAF O=C(C1CC1)N1CC2(CCN2C(=O)c2cc(Cc3nnc(O)c4ccccc34)ccc2F)C1 1857746042 WSTKPUAPFCQLTL-UHFFFAOYSA-N 446.482 2.902 0 1 IFAF CCN(C(=O)CCN1CCN(C(=O)c2ccco2)CC1)c1ccc2c(C)cc(=O)oc2c1 1911586144 VHOOCQWWTZGDNX-UHFFFAOYSA-N 437.496 2.895 0 1 IFAF CC(=O)O[C@H]1CC=C(C)C[C@H]2O[C@@H]([C@@H]3[C@@H]2C(C)=C[C@@H](OC(C)=O)[C@@H]3C(C)(C)O)[C@@]1(C)O 2356410069 AMJWWBIYKZSOFC-XMNXCUERSA-N 436.545 2.688 0 1 IFAF COCCNC(=S)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCC(Cc2ccccc2)CC1 2356447104 LOEPJUWSXNHSMD-WXFUMESZSA-N 444.689 2.762 0 1 IFAF CC(C)=CCc1c(O)ccc2c3c([nH]c12)C(C)(C)[C@H]1C[C@@]24CCCN2C(=O)[C@@]1(NC4=O)[C@@H]3O 2356789409 DGQAGNQOGRVQNZ-BJPLXCIMSA-N 449.551 2.957 0 1 IFAF COc1ccc(NCCNC(=O)[C@H](Cc2cccnc2)NC(=O)c2cccc(C)c2)cc1 14971354 JMUXXPOJEDRJNE-QHCPKHFHSA-N 432.524 2.968 0 1 IFAF COCCCN1CC(=O)N2[C@@H](c3ccccc3OC)c3[nH]c4ccccc4c3C[C@@H]2C1=O 15954784 ORWVEHQFKJGYIK-YKSBVNFPSA-N 433.508 2.898 0 1 IFAF biogenic COc1cc2nc(N3CCN(C(=O)[C@H]4C[C@@H]4c4ccccc4)CC3)nc(N)c2cc1OC 25963171 QSRCXSDOJVDQBI-SJORKVTESA-N 433.512 2.682 0 1 IFAF CN1C[C@H]2CN(c3ccc4c(c3)C(=O)c3cc(N5C[C@H]6CN(C)C[C@@H]6C5)ccc3-4)C[C@H]2C1 38334778 PRVQUHCHLVLICX-WTGUMLROSA-N 428.580 2.894 0 1 IFAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@H](C)C(=O)N3CCNCC3)co2)cc1 82070624 VUQASPGVKVAXSN-QGZVFWFLSA-N 428.533 2.851 0 1 IFAF COc1cc2nc(N3CCN(Cc4ccccc4)CC3)nc(NC[C@@H](C)O)c2cc1OC 82128878 IUWXBLDFJHKJKZ-QGZVFWFLSA-N 437.544 2.762 0 1 IFAF CCCNC(=O)N1CC2(C1)CN(C(=O)CCC)[C@@H](CO)c1[nH]c3cc(OC)ccc3c12 95796091 ZKUQVUYIMFVMMQ-SFHVURJKSA-N 428.533 2.525 0 1 IFAF COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)C3CCCCC3)[C@@H](CO)O2)nn1 95905055 CLHWPOAUJXNTFQ-JXHRLWIKSA-N 442.560 2.949 0 1 IFAF CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(C3COC3)c2)n1 114769358 BJCQNMRAVQDEOW-JOCHJYFZSA-N 432.488 2.901 0 1 IFAF C[C@@H]1CN(Cc2c(F)cccc2F)C[C@@H]1c1nc(=O)c2cnc(C3CCOCC3)n2[nH]1 205445408 NUTHQDRLIDEIHP-HIFRSBDPSA-N 429.471 2.825 0 1 IFAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCCO4)cc1 586946333 KHJWMIYSBWRWIT-OAHLLOKOSA-N 429.498 2.849 0 1 IFAF NS(=O)(=O)c1ccc2nc(/C=C\c3cc(Br)c4c(c3)OCCO4)[nH]c2c1 587001133 LKQSADUYUGFUQB-RJRFIUFISA-N 436.287 2.914 0 1 IFAF Sc1nc(S)c2nc(-c3ccc4ncc(I)n4c3)[nH]c2n1 587187147 DCSGUPVIBASSOD-UHFFFAOYSA-N 426.268 2.850 0 1 IFAF CCOC(=O)C(=O)NC[C@]1(c2ccccc2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587569945 HLLQLTYNKAIDFU-NBGIEHNGSA-N 447.443 2.929 0 1 IFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)O 587868245 JJCRTPMIUPTSTF-BMIGLBTASA-N 444.410 2.887 0 1 IFAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@H](c2sc(N3CCOCC3)nc2Cl)N1 963225375 JYIFWRDFWWXILA-HOTGVXAUSA-N 430.917 2.870 0 1 IFAF O=C1C[C@](O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(OC(F)F)cn3)CC2)N1 1857609049 ZYDQNACFVJWKPT-QGZVFWFLSA-N 447.364 2.882 0 1 IFAF COc1ccc(C=CC(=O)OC[C@@H](O)COC(=O)C=Cc2ccc(O)cc2)cc1OC 2356320254 PZUDFJHNHAVTLF-IBGZPJMESA-N 428.437 2.583 0 1 IFAF CC1(C)Oc2cc3oc(=O)ccc3c3c2[C@H]2[C@@H]1CC[C@](C)(O3)[C@H]2[C@@H](O)[C@@H](O)C(C)(C)O 2356755164 LLJXTHZJHBECKT-FMVNKTSSSA-N 430.497 2.718 0 1 IFAF COc1cccc(CN2CCN3C(C(=O)NCc4ccc(F)c(F)c4)=COC3=NC2=O)c1 205225691 HGONHWXTEMZIBL-UHFFFAOYSA-N 442.422 2.755 0 3 IFAF OCCN1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(F)cc3)n2)CC1 28571057 SPOMVEGBVZIORU-UHFFFAOYSA-N 427.459 2.751 0 1 IFAF CCc1cc(OC)cc2nc(-c3cccnc3N3CCN(CCN(C)C)CC3)oc(=O)c12 43064738 VLFQECXKIODJJS-UHFFFAOYSA-N 437.544 2.505 0 1 IFAF CCCNC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(C)=O)[C@@H](C)CO2 95688153 AQNXNBUYRLAZPE-VWKPWSFCSA-N 448.564 2.571 0 1 IFAF Cc1ccc(-c2ccc([C@@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@@H]34)cc2)cc1 95869533 ILADHFOUDJHQSQ-ARNLJNQMSA-N 427.504 2.868 0 1 IFAF Cc1ccccc1-c1ccc([C@@H]2[C@@H](CO)N3C(=O)CN(C(=O)Cc4ccccn4)C[C@H]23)cc1 95871304 JQPWMOVXOHLKBV-OASJLCFRSA-N 441.531 2.797 0 1 IFAF O=C(c1ccc2c(c1)OCO2)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1cccnc1 95893868 BQHFFVFALZUAFI-AWRGLXIESA-N 429.476 2.800 0 1 IFAF Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)nc1C(N)=O 143553594 ASJNPLRYXYXNOJ-UHFFFAOYSA-N 449.486 2.814 0 1 IFAF CN(C)C(=O)c1ccc(Oc2nc(-c3cccc4[nH]ncc34)nc(N3CCOCC3)n2)cc1 203903202 HOLZLKJUQNXYRK-UHFFFAOYSA-N 445.483 2.746 0 1 IFAF Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)[C@@H](c1nc(Cl)cs1)COCC3 209514514 OLAXJBSLWIKVCB-ZDUSSCGKSA-N 442.928 2.978 0 1 IFAF NC[C@H](Nc1nccc(-c2cnc3c(N[C@H]4CC[C@H](N)CC4)nccn23)n1)c1ccccc1 261170114 STZHVHMQXOAZDZ-BJLQDIEVSA-N 443.559 2.980 0 1 IFAF COC(=O)[C@H]1[C@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CCCO 261184064 WVYIUPVTXSPATQ-TWMKSMIVSA-N 429.298 2.783 0 1 IFAF C=C(NC(C)=O)c1nc2[nH]c(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c-2n1 587203328 LCHZDQBAOWQZPM-UHFFFAOYSA-N 443.446 2.593 0 1 IFAF CCOC(=O)c1cnc2c(F)cccc2c1N1CCN(c2cc(C)nc3ncnn23)CC1 1772592346 BMEQASZPVWYVCK-UHFFFAOYSA-N 435.463 2.623 0 1 IFAF CC1=C[C@H](CNC(=O)c2cccnc2)[C@@H](C(C)C)C[C@H]1CC(=O)NCCN1CCOCC1 2356308525 YZPZQSPMXUTTEB-YTFSRNRJSA-N 442.604 2.505 0 1 IFAF COc1ccc(C(=O)[C@@H]2[C@@H]3[C@H]4CO[C@@H](O4)C(=O)[C@@H]3[C@H]3c4ccccc4C=CN32)cc1OC 2356433395 IPPSBXJDMFQYLG-BGUCQZBNSA-N 433.460 2.853 0 1 IFAF CCC[C@H](O)[C@@H]1CC[C@H]([C@@H]2CC[C@H](C[C@H](O)CCC[C@@H](O)CC3=C[C@@H](C)OC3=O)O2)O1 2356574019 JYVASYGCFGLNAD-HNQAJWCJSA-N 440.577 2.787 0 1 IFAF CCC[C@H](C(=O)NCCC(C)C)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N 6501465 LFSAEXJZSHHPBK-MRXNPFEDSA-N 445.589 2.798 0 3 IFAF CC1(C)C[C@H](NCCCN2CCCC2=O)c2cc(C(=O)NC[C@H]3CCCO3)ccc2O1 2488167 ILNNKFUXRACVTL-QUCCMNQESA-N 429.561 2.800 0 1 IFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CCOCC2)c(OC)c1OC 4051344 GVIVUPDPHDBTFN-QUCCMNQESA-N 426.469 2.663 0 1 IFAF COc1ccc([C@@H]2ON=C(c3ccc(N(C)C)cc3)[C@H]2C(=O)N(C)C)c(OC)c1OC 4076829 HMRUVHPRUVNLIJ-QUCCMNQESA-N 427.501 2.958 0 1 IFAF CCCCNC(=O)CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 5809856 ZKCZFOZTBVMJQA-UHFFFAOYSA-N 447.513 2.914 0 1 IFAF COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@@H]1N2CCCO 36271218 WVYIUPVTXSPATQ-WCXIOVBPSA-N 429.298 2.783 0 1 IFAF COc1ccc([C@H]2CC(c3ccc(OC)c(OC)c3)=NN2C(=O)CO[N+](=O)[O-])c(OC)c1 43077408 CJUSRFWYSOUUIC-QGZVFWFLSA-N 445.428 2.607 0 1 IFAF C[C@H](NC(=O)c1coc(-c2ccc3ccccc3c2)n1)C(=O)OCCOCCN(C)C 82083991 ROGVKKDBIGGZDG-INIZCTEOSA-N 425.485 2.735 0 1 IFAF CC[C@@]1(O)CC[C@H]2CC=C3O/C(=C4\OC(=O)C(CO)=C4OC)[C@@H](C)[C@@H]3[C@@H]3CCC[C@@H]1N23 85532507 GDFVITXRPUGOCR-KFTJOHOYSA-N 431.529 2.744 0 1 IFAF biogenic,in-vitro CNC[C@@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C 95775968 UULCDSMPFJBLQO-JLHGSKIFSA-N 446.592 2.509 0 1 IFAF Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1-c1nc2cnc(C(F)(F)F)[nH]c-2n1 586945222 DGZLODTXQJVOIK-LLVKDONJSA-N 441.435 2.756 0 1 IFAF O=C(O)c1cnc2n(c1=O)C=CC[C@@]21Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587348750 SDDRCEZCVVHAGE-MBSDFSHPSA-N 434.379 2.915 0 1 IFAF Nc1ncc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(N3CCC[C@H](F)C3)n2)cc1OC(F)F 653667569 QVCCYGRKGKXCSI-IHRRRGAJSA-N 436.438 2.638 0 1 IFAF OC[C@H]1[C@H](Cc2ccnc(-c3ccccc3)n2)[C@@H](NCc2ccc3c(c2)OCO3)C[C@H]1O 2356289775 ZCYJSVSSSAZDEI-MYGLTJDJSA-N 433.508 2.563 0 1 IFAF CCOc1cccc([C@H]2ON=C(c3ccccc3OCC)[C@H]2C(=O)NCCOCCO)c1 4152546 ULQWNURHEBIFQV-FYYLOGMGSA-N 442.512 2.701 0 1 IFAF CC(=O)N1CCC(N2C[C@@H]3C[C@H](C2)Cn2c3ccc(NC(=O)c3cccs3)c2=O)CC1 25230875 FPBHDPBVJASMTD-SJORKVTESA-N 440.569 2.592 0 1 IFAF biogenic Cc1ccc(S(=O)(=O)N2CCC(COc3cccc4nc(N)nc(N)c34)CC2)cc1 28971841 JAPOALBHJHDMBQ-UHFFFAOYSA-N 427.530 2.582 0 1 IFAF O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NCc3cccc(Cl)c3)CN21)Nc1ccccc1 35442290 NDKUOFSNZUOLQE-HBMCJLEFSA-N 426.948 2.790 0 1 IFAF biogenic C[C@](N)(COP(=O)(O)O)C(=O)Nc1ccc(OCCCCc2cccs2)cc1 40899937 CQHLHKGLJUEABQ-SFHVURJKSA-N 428.447 2.915 0 1 IFAF COc1ccccc1N1CCN(CCCN2C(=O)N[C@@]3(CCCc4ccccc43)C2=O)CC1 49088056 OUXGCTLOLJELQS-AREMUKBSSA-N 448.567 2.991 0 1 IFAF CCc1c(OCc2ccc(F)cc2F)ncn(-c2cc(C(=O)NCCO)ccc2C)c1=O 72175476 TZPMPKKHGISYQB-UHFFFAOYSA-N 443.450 2.683 0 1 IFAF O=C(Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@H](c1ccccc1)CN2)c1ccccc1 82210565 CJLCJFIVOHSGEJ-FQEVSTJZSA-N 439.475 2.721 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)C2CCC2)C[C@@H]1C 95679371 LYPJZJXVBHEUKS-WCJKSRRJSA-N 445.560 2.778 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(/C=C/c3ccccc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95716987 VFCWJKASGFIUHM-UQAKDUPLSA-N 437.540 2.950 0 1 IFAF C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)C3CCOCC3)C23CN(C(=O)NC(C)C)C3)cc1 95796747 ZCRMOOHSKDFHIF-FEXYSFOSSA-N 441.572 2.605 0 1 IFAF O=C1CN(S(=O)(=O)c2ccccc2)C[C@H]2[C@@H](c3ccc(C4=CCCC4)cc3)[C@@H](CO)N12 95797890 BHEGRATUMOHSRD-WMTXJRDZSA-N 438.549 2.614 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N(CCC)[C@@H](C(=O)NCCc2ccccc2)[C@@H]1CO 100141354 BHZCZDGSHBJKOO-YULHVIKUSA-N 435.568 2.614 0 1 IFAF Cc1ccccc1/C=C/C(=O)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@H]2C5 101096845 HZDFHSBNWGNVNS-KCTKEQPKSA-N 444.531 2.891 0 1 IFAF OC[C@H]1O[C@@H](n2cc(Cc3ccc(C4CCCC4)cc3)c3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O 103253953 IDTKJGDPPFHHNC-WSGIOKLISA-N 437.536 2.862 0 1 IFAF CC1(C)C(CN(CCN2[C@H]3CC[C@@H]2C[C@H](c2cccc(C(N)=O)c2)C3)C(=O)CO)C1(C)C 117297833 ZUTGMQFWSVIDJF-WKCHPHFGSA-N 441.616 2.999 0 1 IFAF COc1cnc2ccc(=O)n(CCN3CCC(NC(=O)c4ccc(Cl)cc4)CC3)c2c1 230562883 CBNWXUCOHJVFQM-UHFFFAOYSA-N 440.931 2.953 0 1 IFAF N[C@@H]1CCC[C@H](Nc2nc(N3CCOCC3)nc(O)c2-c2nc3ccccc3s2)C1 473114949 PNTJNHKYXLEONA-KGLIPLIRSA-N 426.546 2.977 0 1 IFAF COc1cc(Br)cc(C=O)c1OCc1nc2ccc(S(=O)(=O)O)cc2[nH]1 586980489 SZVUBILCTSBTMW-UHFFFAOYSA-N 441.259 2.972 0 1 IFAF Cc1oncc1C(=O)Nc1ccc(Cc2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)cc1 587245781 ZTTXTHGDSNJAIT-UHFFFAOYSA-N 439.497 2.953 0 1 IFAF CCCc1c(O)ccc2c1O[C@@]1(CC2=O)CC(=O)N(c2ccc(OC)cc2)N=C1C(=O)O 587489314 UAUYPFIIASLUGC-QHCPKHFHSA-N 438.436 2.935 0 1 IFAF COC(=O)[C@@H]1C[C@H]1c1ccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1 587783798 AMKLIKVOEPVAPH-ZWKOTPCHSA-N 441.509 2.527 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCCC[C@@H]2N2CCS(=O)(=O)CC2)N1 587847400 XEIBDNQNYCWLGW-AZOIQLNYSA-N 445.398 2.991 0 1 IFAF COc1cc(OC)c2cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@@H]3C)[nH]c2c1 1857603423 HYXRLRJJRUFSHQ-HNNXBMFYSA-N 435.480 2.741 0 1 IFAF CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)NCC(=O)Nc1cc(C)nc2ccccc12 9229031 XUNJLXSKLNGUQK-UHFFFAOYSA-N 444.513 2.582 0 1 IFAF CCCCOc1ccccc1N1CCN(CCCCN2CC(=O)N3CCC[C@@H]3C2=O)CC1 13861497 XGYUTJDHIDWLGV-JOCHJYFZSA-N 442.604 2.601 0 1 IFAF CCOC(=O)[C@H](C)N1C(=O)[C@@H](C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45299136 ZTSLFICRFROITB-NWDGAFQWSA-N 430.432 2.635 0 1 IFAF CS(=O)(=O)c1ccc(-c2cccc3nc(Nc4cccc(S(C)(=O)=O)c4)nn23)cc1 96169619 ODDLHEONBQLYGR-UHFFFAOYSA-N 442.522 2.947 0 1 IFAF Cc1c(Cc2cccc(NS(N)(=O)=O)c2)c(=O)oc2cc(OC(=O)N(C)C)c(F)cc12 103251023 YHLSUBLOJXHKMY-UHFFFAOYSA-N 449.460 2.507 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc4cn[nH]c4cc3[nH]2)C(C)C)cc1 586935322 DVGAAIVWRJIRAH-HXUWFJFHSA-N 440.529 2.751 0 1 IFAF C[C@H]1C[C@@H](C(F)(F)F)n2nc(-c3nc4ccc(S(=O)(=O)N(C)C)cc4[nH]3)cc2N1 587124111 LQJBPCQNXZIILZ-XPTSAGLGSA-N 428.440 2.984 0 1 IFAF O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@H]1c1cnn([C@H]2CCS(=O)(=O)C2)c1 587615130 WJGSRCFLOLJOBF-DHUIEDIVSA-N 426.450 2.651 0 1 IFAF COC(=O)C[C@@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)NCCc2nc3ccccn3c21 962986549 IPLNUFDZPFWUNR-MWTRTKDXSA-N 428.533 2.886 0 1 IFAF O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCNC[C@H]1CO 1772592562 WGHXVZSGWIYPCP-HNNXBMFYSA-N 432.402 2.847 0 1 IFAF CN1CCN(C(=O)C[C@@H]2c3ccccc3C(=O)N2c2ccc(Br)cn2)CC1 1772598183 HJVJISXAPCIZCE-QGZVFWFLSA-N 429.318 2.710 0 1 IFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2ccc(F)c(OC)c2)o1 1857575002 PTKFCGFRJJAIMG-MRXNPFEDSA-N 449.479 2.942 0 1 IFAF COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)(C)CO)C2 1857649018 NSGMSGXQCMMMDV-NRFANRHFSA-N 431.485 2.753 0 1 IFAF NCCCC[C@H](NC(=O)CN(C1CC1)C1Cc2ccccc2C1)C(=O)c1nccs1 13491428 JSKMVHUXIFUGCO-FQEVSTJZSA-N 426.586 2.571 0 1 IFAF CC(C)c1c(C(=O)NCCN2CCOCC2)cnn1-c1nccc(-c2cccs2)n1 20999504 HGIAPQIBLMOGIQ-UHFFFAOYSA-N 426.546 2.576 0 1 IFAF Cc1ccc(S(=O)(=O)N(CC(=O)NCc2ccc(Cl)cc2)c2ccnn2C)cc1 28890911 QCMHJYAOXMNKIV-UHFFFAOYSA-N 432.933 2.894 0 1 IFAF CC(C)C[C@H](NC(=O)Cc1ccccc1F)C(=O)N[C@H]1C(=O)N(C)N=Cc2ccccc21 28899905 OOBIJSQKFMWPBV-RBBKRZOGSA-N 438.503 2.563 0 1 IFAF O=C1NCCN1c1ccc(S(=O)(=O)Oc2ccccc2I)cc1 72111238 UGWZBBDWUUXFCA-UHFFFAOYSA-N 444.250 2.589 0 1 IFAF Cc1nc(Nc2cnn([C@@H]3CCOC3)c2)cc(-c2c(Nc3cc[nH]n3)nc3cccnn23)n1 95555262 BODKINCAIVHOBM-OAHLLOKOSA-N 443.475 2.863 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)C2CCC2)C[C@@H]1C 95679374 LYPJZJXVBHEUKS-PONJGIIJSA-N 445.560 2.778 0 1 IFAF CCC(=O)N(C)C[C@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95713210 SKHAORVCGMNVMQ-GCKMJXCFSA-N 443.519 2.976 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3C)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95716937 AXESJUSURLHACF-YVHKJVDXSA-N 425.529 2.755 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@H](C)NC[C@H]1C 95871973 CYBXXMFHQYVKCO-VWKPWSFCSA-N 432.565 2.844 0 1 IFAF C[C@@H](NC(=O)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(C2=CCCCC2)c3=O)[C@@H]1CO)c1ccccc1 95881078 ZNKCVDSDSIXOLP-BDLJOHOUSA-N 433.552 2.934 0 1 IFAF CN1CCC(c2ccc(-c3cc4ncn(C)c(=O)c4c(NCCCO)n3)cc2F)CC1 115624590 IAHOCGNSUWTMLZ-UHFFFAOYSA-N 425.508 2.738 0 1 IFAF CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1cc(CNC(C)=O)no1 118713600 LGVANXQHLQCLPE-UHFFFAOYSA-N 428.445 2.917 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C)O[C@H]2Cn2cc(-c3ccc(F)cn3)cn2)c1 210575935 XIJFGHZYWVCPFJ-AOMKIAJQSA-N 447.474 2.861 0 1 IFAF CNC(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN)c2)ncc1Cl 299828735 HBJCTXQIDBQUKL-UHFFFAOYSA-N 425.880 2.874 0 1 IFAF O=S(=O)(c1ccccc1C(F)(F)F)N1CCC[C@H]1c1nc2c(O)nc(S)nc2[nH]1 587108453 MXNUEBWNNPLNKV-VIFPVBQESA-N 445.448 2.892 0 1 IFAF COc1cc(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)ccc1OCC(=O)NC(C)C 587219656 OZAXWOUZYMZKIP-UHFFFAOYSA-N 437.544 2.894 0 1 IFAF CCOC(=O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@]12NCCc1nc3ccccn3c12 962983566 BQMKOGXIFRQUHZ-MHECFPHRSA-N 434.496 2.507 0 1 IFAF Cc1nc(C)c(CNCC2(COc3ccc(C(F)(F)F)cn3)C[C@@H](O)[C@H](O)C2)s1 2356301675 UKSFKGMQVQDSIV-HUUCEWRRSA-N 431.480 2.844 0 1 IFAF COCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccs3)[C@H](O)[C@H]2[C@H]1C 2356316725 LFNAFXSHQQEKBG-QAUZABKQSA-N 436.618 2.955 0 1 IFAF OC[C@H]1[C@H](Cc2ccnc(COc3ccccc3)n2)[C@@H](NCc2ccc(F)cc2)C[C@H]1O 2356319293 UFMSBXOZQWPMFX-NEWJYFPISA-N 437.515 2.885 0 1 IFAF COC(=O)C(=Cc1ccc2c(c1)OCO2)[C@H](Cc1cc(OC)c2c(c1)OCO2)C(=O)OC 2356759998 QOUBFZQTKRLGGJ-INIZCTEOSA-N 442.420 2.741 0 1 IFAF CCc1n[nH]c(C(=O)N2CCC[C@H](CCC(=O)N3CCN(c4ccccn4)CC3)C2)c1C 11935773 KZSQRBNZSZNIGB-LJQANCHMSA-N 438.576 2.657 0 3 IFAF COc1cc(OC)c(NC(=O)Cn2cnc3c(nc4n3CCCCC4)c2=O)cc1Cl 8591361 NFRFSVPOUPQMRR-UHFFFAOYSA-N 431.880 2.629 0 1 IFAF COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cccc[n+]2C)cc1 13443060 QAILDCHYMLYEOM-VGOFRKELSA-O 445.543 2.612 0 1 IFAF O=C1c2ccccc2S(=O)(=O)N1CCCCN1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1 25982073 VPXOYTUYUSWRNP-OYRHEFFESA-N 439.581 2.675 0 1 IFAF COC(=O)c1sccc1S(=O)(=O)N1c2cc(F)ccc2NC(=O)[C@@H]1CCSC 40952671 ANKYSSKFBWJNPZ-LBPRGKRZSA-N 444.531 2.943 0 1 IFAF CC(C)C1=C2[C@H]3CC=C(CO)[C@H]4O[C@H]5[C@@H](OC[C@@H](O)[C@@H]5O)O[C@@H]4[C@]3(C)CC[C@@]2(C)CC1 85505156 DMPGFSQMXITJPT-ZCKYJUNOSA-N 434.573 2.709 0 1 IFAF biogenic,in-vitro Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(C)(=O)=O)c2)n1 95560162 QNTWFBRDSGVBHE-UHFFFAOYSA-N 441.304 2.641 0 1 IFAF O=C(Nc1ccc(F)cc1)N[C@@H]1CC[C@@H](CCNC(=O)c2ccccc2F)O[C@H]1CO 95796922 OOVSSMIUCYUNIE-DBVUQKKJSA-N 433.455 2.815 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95860801 KNOZLDDBSFHVTH-VTJXTGGHSA-N 444.507 2.909 0 1 IFAF C[C@@H](NC(=O)[C@H]1[C@H]2c3cccc(=O)n3C[C@@H]([C@@H]1CO)N2Cc1ccccc1)c1ccccc1 95879378 XKBCNMWGRIYQHJ-SJLWQEMPSA-N 443.547 2.890 0 1 IFAF O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCCCC3)O[C@@H](CO)[C@H]1O2)C1CCC1 95899496 PRYLYKQBYRUEPT-FTJYFCJYSA-N 428.529 2.822 0 1 IFAF O=C(C[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1 95906768 VSQQHDAONHYKEH-AQNXPRMDSA-N 437.968 2.887 0 1 IFAF COc1ccccc1N1CCN(CCCCN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@H]5C[C@H]45)[C@H]3C2=O)CC1 100679022 YNJVCNKZQNAPMV-MBKTURHJSA-N 435.568 2.651 0 1 IFAF COc1ccccc1[C@@H]1ON=C(c2ccccc2)[C@@H]1C(=O)NCCCN1CCN(C)CC1 104187703 KFWYCAKTNQVSLI-UPVQGACJSA-N 436.556 2.541 0 1 IFAF OCC1(n2c3cnccc3c3cnc(Nc4ccc(N5CCNCC5)cn4)nc32)CCCC1 117692981 IMANTSACQRSZER-UHFFFAOYSA-N 444.543 2.789 0 1 IFAF CCCC(=O)O[C@]1(C)CC[C@@H]2[C@@H]3[C@H]4O[C@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31 195371988 UPNPHDYOBCYLCB-KQKJKRQOSA-N 438.561 2.746 0 1 IFAF Cc1nc([C@H](O)[C@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)sc1C 217382199 JCZFWFSRBYNRTE-OXJNMPFZSA-N 440.573 2.885 0 1 IFAF COc1ccccc1COc1ccc2c(c1)n1ncc(I)c1[nH][n+]2=O 377815871 MLPQGBQODVSKDT-UHFFFAOYSA-N 449.228 2.922 0 1 IFAF COc1ccc2nc([C@@H]3CCCN3C(=O)CNS(=O)(=O)c3ccc(C)cc3)[nH]c2c1 586940517 VQFSPMHCHALPMD-IBGZPJMESA-N 428.514 2.522 0 1 IFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3nn[nH]n3)Oc3c(N)cccc32)N1 587791111 FGMBHWYQGDKUHB-ZRNGKTOUSA-N 443.280 2.895 0 1 IFAF C[C@H]1CCc2c(sc3nc(SCC(=O)NC(=O)Nc4ccccc4)n(N)c(=O)c23)C1 958059124 HSSDHJGEMHHEEA-NSHDSACASA-N 443.554 2.737 0 1 IFAF CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@H]3CCCC[C@H](OC)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356359969 WQQAKTKDRZKHIO-ACCYJMBASA-N 429.561 2.868 0 1 IFAF O=S(=O)(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCc2ccccc2C1)c1ccccc1 2356705719 BDKNSLQPJUNAMT-MZYLBHOOSA-N 425.598 2.734 0 1 IFAF COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)o1 6577591 BWFOEVJBINVQOD-UHFFFAOYSA-N 441.509 2.620 0 3 IFAF aggregator CCCCn1nnnc1[C@@H](c1ccccc1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 72136812 IMVLPKWRDJQKHI-JOCHJYFZSA-N 445.571 2.991 0 3 IFAF O=C(Cc1cc[n+]([O-])cc1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 27999801 JRJBZNREZCJQCS-VWLOTQADSA-N 448.954 2.943 0 1 IFAF NC(=O)[C@@H]1CCCN(c2ncc(C(=O)NCc3ccccc3)c(-c3ccccc3F)n2)C1 82160025 CAKGBHATADAHKR-QGZVFWFLSA-N 433.487 2.914 0 1 IFAF O=C(O)c1cccc(S(=O)(=O)N2CCc3ccc(I)cc3C2)c1 95552691 XTWKXCBGPGMXJG-UHFFFAOYSA-N 443.262 2.736 0 1 IFAF CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@@H]1C 95688170 IYBONAPYVNZMDF-CKJXQJPGSA-N 448.564 2.571 0 1 IFAF Cc1nc(SCC(=O)c2cccc(S(N)(=O)=O)c2)nc(O)c1Cc1ccccc1 96940234 RZGJOMPTDIVYQA-UHFFFAOYSA-N 429.523 2.704 0 1 IFAF CCc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3c(c2Cl)[C@H](C)CO3)cc1 206065671 QRZVBFPGTZSELX-WKVBLVFRSA-N 448.943 2.504 0 1 IFAF COC(=O)[C@@]1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC/C(=C\C(=O)OCCN(C)C)[C@@H](C)[C@H]3C(=O)C[C@H]21 238753620 COOVABWZUIWIFI-QMTHAWMQSA-N 449.588 2.609 0 1 IFAF CCOC(=O)[C@H]1[C@H](C(=O)c2cc(OC)c(OC)c(OC)c2)[C@@]12C(=O)Nc1ccccc12 473147612 FTQLWBZJIRMVJL-PMAPCBKXSA-N 425.437 2.594 0 1 IFAF CCn1ccc(C(=O)C[C@@]2(C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587768048 ZNSFINYQOPPPPU-JEOXALJRSA-N 438.297 2.980 0 1 IFAF O=C(NCc1ccc(CNS(=O)(=O)c2ccccc2F)cc1)c1cc2ccccn2n1 1772598641 RLPAPEKHTHCKNW-UHFFFAOYSA-N 438.484 2.882 0 1 IFAF CCN1CCN(c2ccc(S(=O)(=O)Oc3cc(OC)c(OC)c(OC)c3)cc2)C1=O 1772606594 RSFAXERMHJKOCE-UHFFFAOYSA-N 436.486 2.742 0 1 IFAF CC(C)c1cn(CC(=O)Nc2cncc(C(=O)c3cn([C@@H](C)CO)c4ccncc34)c2)nn1 1772619414 QVRPXWWYTNBIMF-HNNXBMFYSA-N 447.499 2.569 0 1 IFAF COc1ccncc1-c1cc(N2CCC(N3CCOCC3)CC2)nc(-c2ccncc2)n1 1857605875 NHRVAJLWUJOHMM-UHFFFAOYSA-N 432.528 2.910 0 1 IFAF COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]3CCC(=CC(=O)OCCN(C)C)[C@H](C)[C@@H]3[C@@H](O)C(=O)[C@@H]12 2356705213 ARSSWIWXJFPAGJ-CKMJJIBZSA-N 449.588 2.609 0 1 IFAF CSCC(=O)N[C@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@@H]12 2356812254 BIWNJUWGAAXACJ-PZJWPPBQSA-N 437.521 2.577 0 1 IFAF COc1ccc(N(CC(=O)N2CCc3ccccc32)S(=O)(=O)c2c(C)n[nH]c2C)cc1 4100932 JZOMDTCHPNWIHX-UHFFFAOYSA-N 440.525 2.820 0 3 IFAF CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C)C5)C1 3782330 MBDWCRQJINDTHQ-NSHDSACASA-N 430.505 2.737 0 1 IFAF O=C(O)CC[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)NCCc1ccccc1 29311893 FLWJWBYOVLRFBS-NRFANRHFSA-N 440.521 2.710 0 1 IFAF O=C(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc2C1)c1ccc2c(c1)OCO2 43527005 GRFJXQPZIXJXAF-WTIAFYNJSA-N 433.552 2.914 0 1 IFAF biogenic O=C(C[C@H]1C=C[C@H](NC(=O)NC2CCCCC2)[C@@H](CO)O1)NCc1ccc(Cl)cc1 95906666 XHVPXRPDTSKFBG-HSALFYBXSA-N 435.952 2.663 0 1 IFAF O=S(=O)(c1ccc(C(F)(F)F)cc1)N1[C@H]2Cc3[nH]ncc3[C@H]1C[C@H](c1nc[nH]n1)C2 195424093 GFLCDRXRUKOTNK-NSODJVPESA-N 438.435 2.781 0 1 IFAF CCN1CCN(c2nc3ccc(C)cn3c(=O)c2[C@H]2CC(=O)c3cc(C)cc(N)c3O2)CC1 587394197 DGHINEAFUBUCJS-HXUWFJFHSA-N 447.539 2.742 0 1 IFAF COc1cc(Br)c([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)NCCO)cc1OC 4049222 LQOVTWBVBBXDEK-IEBWSBKVSA-N 449.301 2.667 0 1 IFAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(Cl)c(F)c2)[C@H]2CCCCN2)sc1CO 84711515 DABZTAYFUWRJOD-GDBMZVCRSA-N 440.928 2.674 0 1 IFAF COc1ccccc1CN1CCC2(CCN(C(=O)CNC(C)=O)CC2)Oc2ccccc21 95593006 PGGSLPHGZHYFSX-UHFFFAOYSA-N 437.540 2.982 0 1 IFAF O=C(Cc1ccccn1)NCC[C@@H]1CC[C@H](NC(=O)Nc2ccc(Cl)cc2)[C@@H](CO)O1 95602670 JTIOTWTUDVMQPE-SLFFLAALSA-N 446.935 2.514 0 1 IFAF COc1ccc2c3c([nH]c2c1)[C@H](CO)N(C)CC31CN(C(=O)Nc2c(C)noc2C)C1 95664046 MTFDHHRBCCYAOS-KRWDZBQOSA-N 425.489 2.546 0 1 IFAF COc1ccccc1NC(=O)N[C@H]1CC[C@@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO 95675397 BCMJULRZXHZHRC-NTPMHYTDSA-N 441.528 2.993 0 1 IFAF Cc1cccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Cc5ccccn5)CC(=O)N4[C@H]3CO)cc2)c1 95871515 LCMIBNJXNZVXOY-DXBVXKBHSA-N 441.531 2.797 0 1 IFAF CC1(C)C2=C(CN1C(=O)N[C@H]1C[C@H]1c1ccccc1)C(Nc1nc(N)nc(Cl)n1)=NC2 96172411 NKUOESXIVNUQQF-WFASDCNBSA-N 438.923 2.588 0 1 IFAF CCC(CC)CN1CC[C@@H](CNC(=O)c2ccc(F)c(Cl)c2)N[C@@H](CCN)C1=O 118696866 IWXFBIJRILMYKC-LPHOPBHVSA-N 426.964 2.553 0 1 IFAF CC(C)(c1nc(-c2cc(F)cc3[nH]ccc23)nc2c1OC[C@@H]1COCCN21)S(C)(=O)=O 218341469 NZTQVSPKHVTMQI-ZDUSSCGKSA-N 446.504 2.641 0 1 IFAF COc1ccc2nc([C@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c2c1 586933928 ZMWGRKGARUFDTG-HXUWFJFHSA-N 430.530 2.883 0 1 IFAF COC(=O)c1cc2[nH]c([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)nc2cc1OC 587203815 UOGQHMRLYJRNBL-MRXNPFEDSA-N 427.413 2.800 0 1 IFAF CCOC(=O)[C@@H]1Cc2c(nc(C)n2C)[C@@]2(C1)N[C@H](C(=O)C(F)(F)F)Cc1ccccc12 962706972 HCUZCKXLFBUCCX-ZJTDPSCFSA-N 435.446 2.743 0 1 IFAF COC(=O)c1cc(Br)cc2[nH]nc([C@H]3N[C@H](C(=O)O)Cc4cccc(F)c43)c12 962901832 LKYFAAZLCUWNBF-BBRMVZONSA-N 448.248 2.939 0 1 IFAF Cn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2cc(F)c(S(N)(=O)=O)cc21 1857607332 WVYNFQNTFXERSQ-UHFFFAOYSA-N 447.438 2.922 0 1 IFAF CC[C@@H]1CN2[C@H](C(=O)O)Cc3c([nH]c4ccccc34)[C@@H]2C[C@H]1[C@@H](COC(C)=O)C(=O)OC 2356551865 VBOBNXDCSBQRLE-GROZNQBWSA-N 442.512 2.919 0 1 IFAF COc1cc(C[C@]2(OC(C)=O)CO[C@@H](c3ccc(OC)c(OC)c3)[C@@H]2CO)ccc1O 2356662373 MVFOICRFGMQTEI-RTFZILSDSA-N 432.469 2.642 0 1 IFAF Cc1ccc(C(N)=O)cc1Nc1nc(N[C@H]2CCNC2)nc(N(C)CC2CCCCC2)n1 28634925 OSOURRASQVMHBB-SFHVURJKSA-N 438.580 2.813 0 1 IFAF CN1CCN(c2c(F)c(Br)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC1 29401692 SAQHYFMMJICWOH-UHFFFAOYSA-N 442.260 2.827 0 1 IFAF COc1ccc2cc3[n+](cc2c1OCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2 64512271 GTTYISATBJDXPB-UHFFFAOYSA-N 435.500 2.799 0 1 IFAF COc1ccc(S(=O)(=O)N2CCO[C@@]23CCN(C(=O)Nc2ccccc2)C[C@@H]3F)cc1 73138661 BPXDRPKLRNEUEM-PZJWPPBQSA-N 449.504 2.688 0 1 IFAF COCC1=C([C@H](O)CCc2ccccc2)[C@H](CO)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C1 95783927 NKKBRTLAZBSNKY-STAYPELNSA-N 449.547 2.737 0 1 IFAF CO[C@@H]1COC(=O)[C@@H](CCSC)NC(=O)C/C=C\[C@@H](C)COC(=O)CCC[C@H]1C 102605046 CZMBERDVJZITHJ-LMBXLPTJSA-N 429.579 2.728 0 1 IFAF C[C@@]1(CCC(=O)Nc2c(O)ccc(C(=O)O)c2O)C(=O)OC[C@]23C[C@@H]4C[C@@H](O[C@]4(C)C2)[C@H]13 169293614 GUDBDPPLQKZBPQ-JJERLCEZSA-N 445.468 2.652 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ccnc(N4CCO[C@@H](C)C4)n3)C2)cc1 261072849 AKSRKDPMIWJWFP-XGHQBKJUSA-N 425.533 2.557 0 1 IFAF C[C@H](F)[C@@H](N)c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587125618 SURULFVCSLTUQE-KSFYIVLOSA-N 438.551 2.963 0 1 IFAF COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2cc(I)cnc2[nH]1 587232579 ZTKDVRCQVYYUSV-NEPJUHHUSA-N 428.274 2.599 0 1 IFAF CN(C)[C@H](Cn1c(O)cc([C@@H](CC(=O)O)C(=O)O)c1O)c1cccc(Br)c1 587941305 UAOUFHGMCZYVMJ-ZIAGYGMSSA-N 441.278 2.608 0 1 IFAF CCN1C(=O)[C@@]2(N[C@H](C(=O)O)Cc3cc(C)c(O)cc32)c2cc(Br)ccc21 963527550 PNRMUSDHVDZICD-YWZLYKJASA-N 431.286 2.672 0 1 IFAF Cc1ccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)[C@H](c3cccc(F)c3)C2)cn1 1772586501 VOSLGKBHWMMCCE-NRFANRHFSA-N 431.533 2.744 0 1 IFAF O=C(O)c1c2cccc1COCCOCCOc1ccccc1OCCOCCOC2 27861100 JBYZDUKKJBWRPN-UHFFFAOYSA-N 432.469 2.923 0 1 IFAF O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc2c(c1)OCO2 28524681 MFTXDPOTERBYOR-QZTJIDSGSA-N 433.416 2.911 0 1 IFAF CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(N)=O 29402538 PMOSFSDURALSCQ-UXHICEINSA-N 425.529 2.677 0 1 IFAF CN1CCN(c2ccc(Nc3ncc4c(=O)c(C(N)=O)cn(C5CCCC5)c4n3)cc2)CC1 53050521 WHBVVZPDEFKMLP-UHFFFAOYSA-N 447.543 2.501 0 1 IFAF COc1ccc(NC2=C(Cl)C(=O)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)cc1 64448579 ZFXUCHRQSQYVTA-UHFFFAOYSA-N 438.871 2.929 0 1 IFAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)NCCC)cc3C(=O)N2C)O1 95796862 FHNKDEASBVFABM-XKGZKEIXSA-N 446.548 2.515 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)C3CCCCC3)cc2CC(=O)N([C@H](C)CO)C[C@H]1C 95819705 KERWDAWMMUTAKQ-DRSNIGMVSA-N 431.577 2.574 0 1 IFAF CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2Cc1ccccc1 95880983 MEJSIHNCLGKVPN-AZOUXBGGSA-N 433.552 2.716 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3cccs3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@H]21 95892150 FHKFRFOBLHJQGZ-UNEWFSDZSA-N 430.482 2.856 0 1 IFAF COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CSc1nnc2sc3ccccc3n12 96927366 CAMJRHKMLGLPHI-AWEZNQCLSA-N 442.522 2.642 0 1 IFAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@@H]4C[C@@H]([C@@H]2[C@H]1C)N1CC[C@@H]3[C@@]41/C=C/C=C/C=C/CO 169325729 YLAGUKSDJBZKIZ-CCCRJMNBSA-N 439.508 2.560 0 1 IFAF COC(=O)CN1[C@H]2CC[C@H]1[C@@H](C(=O)OC)[C@H](c1ccc(I)cc1)C2 253638030 LHGWXWFENXILDS-JKQORVJESA-N 443.281 2.574 0 1 IFAF CCOC(=O)C1=NN(c2ccc(F)cc2)C(=O)C[C@]12CC(=O)c1cc(C)cc(N)c1O2 587384749 OHGXHIAINUQKPH-JOCHJYFZSA-N 425.416 2.776 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)[C@H](c2ccc(O)cc2O)Oc2cc(O)cc(O)c21 587407741 DSAWODVDHGPDKY-LADGPHEKSA-N 449.415 2.963 0 1 IFAF CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(C(=O)[C@H]5CCCO5)CC4)ncn3)c2c1 1772592731 VDDZKWFNBWOICN-HXUWFJFHSA-N 436.516 2.635 0 1 IFAF Cc1ccnn1-c1ncc(Cl)c(=Nc2ccc3c(c2)n(CCC(C)(C)O)c(=O)n3C)[nH]1 1857551313 JCPBLVIGUOWOHW-UHFFFAOYSA-N 441.923 2.604 0 1 IFAF CCOC(=O)[C@@H](C(=O)c1ccc(OC)cc1)[C@H](NC(C)=O)c1ccc(OC)c(OC)c1 1857618258 BNDANRUETKGXFE-NHCUHLMSSA-N 429.469 2.952 0 1 IFAF CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(C)C 27097890 CQPKNOWRJNOBOI-RTBURBONSA-N 433.549 2.564 0 1 IFAF c1cc(-c2ccc3c(c2)OCO3)nc(N[C@@H]2CO[C@@H]3[C@@H](NCC4CCCCC4)CO[C@H]23)n1 36368322 UCLGJYNPHWGLIV-TWRVUUBYSA-N 438.528 2.989 0 1 IFAF biogenic Nc1c(F)c(N2C[C@H](N)[C@H](c3ccccc3)C2)c(F)c2c1c(=O)c(C(=O)O)cn2C1CC1 40709722 XSGFILXQOLRWHQ-ZFWWWQNUSA-N 440.450 2.826 0 1 IFAF O=C(NCC1CCCCC1)[C@H]1[C@@H]2N[C@@H](Cn3c2ccc(-c2ccccc2F)c3=O)[C@@H]1CO 95880855 LZCKKENCBHTDIW-NEKRIBJYSA-N 439.531 2.602 0 1 IFAF CCCN1[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@H]1[C@@H](C(=O)NCC1CC1)[C@@H]2CO 95881560 IRMAIVPGTUGMHM-LGKPFJOYSA-N 439.531 2.554 0 1 IFAF CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@H](CO)O1 95899957 PGJKECYRVVETJP-JXYHXMIBSA-N 425.485 2.803 0 1 IFAF CCN(C(=O)[C@H](C)OC(=O)[C@@H]1C(C(=O)OC)=C(C)N=C(C)/C1=C(/O)OC)c1ccccc1 101890527 YKCVWGFJJZABAN-ZKUKADRYSA-N 444.484 2.925 0 1 IFAF O=C(O)CNC(=O)c1c(O)c2c(Cl)c(Cl)c(Cl)n2n(Cc2ccccc2)c1=O 103264989 XZDZQPBDFBYQGR-UHFFFAOYSA-N 444.658 2.630 0 1 IFAF Nc1ncc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@@H]3CO)cc2F)cn1 224726104 XGYYKWXKPHOHJF-MRXNPFEDSA-N 428.489 2.677 0 1 IFAF O=C1C(=O)N(C[C@H](CO)NCCCNc2ccnc3cc(Cl)ccc23)c2ccccc21 299825261 DZSYAUGQQCSNBJ-MRXNPFEDSA-N 438.915 2.870 0 1 IFAF O=C(NCc1ccc(F)cc1)c1ncc(O)c2c1C(=O)N(CCc1ccc(F)cc1)C2=O 473128624 DAXPSYVMCWIXKF-UHFFFAOYSA-N 437.402 2.834 0 1 IFAF C=CC(=O)Nc1ccc(N=c2[nH]c(=Nc3ccccc3C(N)=O)c3cc[nH]c3[nH]2)c(OC)c1 1857564213 PYFNYNPQSUXBGV-UHFFFAOYSA-N 443.467 2.521 0 1 IFAF O=C(CCN[C@H]1CCOC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2 1857617684 GXKGHUGYSJDVBR-LBPRGKRZSA-N 429.571 2.773 0 1 IFAF COc1cc([C@@H]2[C@H](OC)N(C)C(=O)[C@]23CCCN3)c(Br)cc1Br 2356564039 RSLQUDKBNGEKGY-YCPHGPKFSA-N 448.155 2.871 0 1 IFAF O=C(C1CCC1)N1CCC(c2nc3c(nnn3Cc3c(F)cccc3Cl)c(=O)[nH]2)CC1 13118162 VAURZQUWMDNFAW-UHFFFAOYSA-N 444.898 2.862 0 1 IFAF CCCCc1nn([C@@H](C)CO)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832681 ODIKHAXFUUMWOA-INIZCTEOSA-N 433.516 2.836 0 1 IFAF COc1c(N2C[C@H](CN)[C@H](C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 26717664 FNLVMYDBCGAHSS-TVQRCGJNSA-N 443.397 2.756 0 1 IFAF C[C@H]1CC[C@@H](C)N1C(=O)c1ccc([C@@H](C)NC(=O)C2(NC(=O)c3cncnc3)CC2)cc1 45339225 VZTOQTNAMXNNBP-IXDOHACOSA-N 435.528 2.629 0 1 IFAF CN(C)C/C=C/C(=O)N1CCc2c(sc3ncnc(N[C@@H](CO)c4ccccc4)c23)C1 64513219 WTHITBDGABQSRK-YOCVDRLZSA-N 437.569 2.839 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c2cccnc2SC)C1 82198234 LTNKNARHKDGWEY-SCTDSRPQSA-N 437.606 2.727 0 1 IFAF COc1ccc(CNc2c3n(c(=O)n(CCc4scnc4C)c2=O)[C@H](C)CN3)cc1 82224474 WJOCBMSSZXPMII-CYBMUJFWSA-N 427.530 2.625 0 1 IFAF CN1CCN(C(=O)c2cc(Nc3ncc4cc(CO)n(C5CCCC5)c4n3)cn2C)CC1 84670251 FGBBAYDBFFBOCR-UHFFFAOYSA-N 437.548 2.508 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C 95690019 OTCOGNWSMBTRMR-VVBPWWLESA-N 445.560 2.778 0 1 IFAF COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1 95710246 NHSJQIOFULOXTH-JLHGSKIFSA-N 448.585 2.692 0 1 IFAF O=C(c1cccnc1)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2Cc1ccc2c(c1)OCO2 95894636 QWGDRFXXSCWPEX-AWRGLXIESA-N 429.476 2.800 0 1 IFAF Cn1cc(-c2cccc(-c3cnc(N)c(C(=O)N[C@H]4[C@H]5CC6C[C@@H]4C[C@@](O)(C6)C5)n3)c2)cn1 101503402 KADWYJUBGMHRCN-HOADSINMSA-N 444.539 2.796 0 1 IFAF COc1cnc(-c2ccc(NC(=O)Nc3cccc(C(N)=O)c3)cc2)nc1N1CCOCC1 118160447 LTIAJPIHKLIQQL-UHFFFAOYSA-N 448.483 2.732 0 1 IFAF CN(C)C(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cn2)nc1-c1ccc(C#N)cc1 143488473 UCNWQNYJMYAADA-UHFFFAOYSA-N 432.444 2.544 0 1 IFAF CNC(=O)n1nc2c(c1C)[C@H](c1ccc(Cl)cc1)N(c1cc(C)c(=O)n(C)c1)C2=O 261118402 JCMVYYCXZAYXHK-SFHVURJKSA-N 425.876 2.789 0 1 IFAF CN(C)CCOc1ccc2nc([C@@H](CC(=O)O)NC(=O)OCc3ccccc3)[nH]c2c1 587203775 UERWZMQBMRLOSN-LJQANCHMSA-N 426.473 2.946 0 1 IFAF C[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1ccc(-c2ncnc3c2cc(C(N)=O)n3C)cc1 653850024 BBJXBDKRIWATBY-LBPRGKRZSA-N 438.488 2.586 0 1 IFAF CC[C@@H]1CN2CC[C@@]3(C(=O)c4c(OC)cccc4N3C)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC 1857559761 SXHNCXWMXBVBRW-FPCMTBHCSA-N 428.529 2.890 0 1 IFAF CCOc1cccc([C@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)c1 4055186 OMTMRZWVPYRLMR-TZIWHRDSSA-N 432.904 2.956 0 1 IFAF Nc1nc(NC[C@H]2CCCN2Cc2cc(F)ccc2F)nc2nc(-c3ccco3)nn12 13612470 RDQRCQMYXHQJHW-CQSZACIVSA-N 426.431 2.716 0 1 IFAF CCOC(=O)[C@H]1C(=O)C[C@](O)(c2ccccc2)[C@H](C(=O)OCC)[C@@H]1c1ccc(OC)cc1 31870669 HGAINBGRJFALTP-KXEAFHOWSA-N 440.492 2.998 0 1 IFAF CN1CCN(c2ccc(-c3nc(NCCN4CCOCC4)c4ccccc4n3)cc2)CC1 38347193 DPBUIYRVIADVFD-UHFFFAOYSA-N 432.572 2.793 0 1 IFAF C[C@@H]1CCc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2C1 64448975 GERBCOZLRREKHD-LJQANCHMSA-N 446.599 2.775 0 1 IFAF CCCCO[C@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@@H]2O)N(C(=O)c2cc(OC)ccc2OC)C1 82200221 WWDKPRXENPSRHG-KCLUMXDGSA-N 448.560 2.523 0 1 IFAF C[C@H](NC(=O)[C@@H]1N[C@@H]2c3ccc(C4=CCCCC4)c(=O)n3C[C@@H]2[C@H]1CO)c1ccccc1 95878911 WXRUIDFDRWJESR-QXGZYIMISA-N 433.552 2.934 0 1 IFAF CO[C@@H](C)CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21 101034847 VVFSHDKBZHJPNS-ZDUSSCGKSA-N 427.482 2.693 0 1 IFAF O=C1NC2(CCCC2)n2c1c1c(c(O)c2=O)C(=O)N(Cc2ccc(F)c(Cl)c2)CC1 148298254 XXAFGQAXNBWHQG-UHFFFAOYSA-N 431.851 2.515 0 1 IFAF O=C(c1cc(Cl)ccc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-n2nccn2)c1 205634867 CLOOLVHJLDFMDV-LJQANCHMSA-N 449.902 2.585 0 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431.573 2.905 0 1 IFAF CC(C)CCN1C(=O)[C@@H](C2=NS(=O)(=O)c3ccccc3N2)C(=O)[C@@H]1Cc1ccccc1 35934311 XYTFQCOEYLCRKN-AZUAARDMSA-N 439.537 2.884 0 1 IFAF COCC(=O)N1CC2(C1)[C@H](c1ccc(-c3cccc(C)c3)cc1)[C@@H](CO)N2C(=O)C1CC1 95794730 RSWMBKZIDGCISK-ISKFKSNPSA-N 434.536 2.586 0 1 IFAF CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)NCC(C)(C)O)c2n1 169704269 UOGDTYJUQWDKKR-GOSISDBHSA-N 426.496 2.668 0 1 IFAF N#Cc1cc(Cl)cc(COC(=O)N2CCC(NC(=O)CCCCc3cn[nH]n3)CC2)c1 209495642 IWJMYNIULZWMOE-UHFFFAOYSA-N 444.923 2.960 0 1 IFAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@@H](C(C)=O)CC(=O)[C@]32O)C1 255194003 ALALBVUUFRFIAM-AFVBBRHASA-N 446.540 2.922 0 1 IFAF CS(=O)(=O)c1ccc2nc(CS(=O)(=O)Nc3ccc(N4CCCCC4)cc3)[nH]c2c1 586950168 BARBKTSIZKYUOE-UHFFFAOYSA-N 448.570 2.899 0 1 IFAF CN1CCN(c2ccc3nc(CCC(=O)Nc4nnc(-c5ccncc5)s4)[nH]c3c2)CC1 587024558 CJIMONQFMPKVJJ-UHFFFAOYSA-N 448.556 2.800 0 1 IFAF CCN(CC)c1ccc(-c2nn(C(=O)[C@H]3CC(=O)N(C)C3)c(=O)c3ccccc23)c(O)c1 587667930 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2.948 0 1 IFAF C[C@@H]1COCCN1c1nc(N2C[C@H]3COC[C@H]3C2)nc2nc(-c3cccc4[nH]ccc34)[nH]c12 207227390 RMEKIIKTXNLDHE-OAGGEKHMSA-N 445.527 2.809 0 1 IFAF CC(=O)O[C@H]1CCC(C)(C)[C@]2(O)[C@@H](OC(C)=O)[C@H](O)[C@@H]3[C@H](Cc4occc4[C@@H]3C)[C@@]12C 238786112 QLAJOCWFNJFMSZ-MXBQSRFLSA-N 434.529 2.967 0 1 IFAF CCn1nccc1C(=O)C[C@@]1(C(=O)OC)N[C@H](C)Cc2cc(Br)c(F)cc21 587755611 BBGQNCBABLHMJW-NSPYISDASA-N 438.297 2.980 0 1 IFAF COc1cccc2c3c(cnc12)CCN[C@]3(C)c1cnc2sc(SC)nn2c1=O 963032152 HIHORURILBGZPM-HXUWFJFHSA-N 425.539 2.839 0 1 IFAF COC(=O)[C@@]1(C)[C@H]2CC(=O)[C@@H]3[C@@H](C)C(=CC(=O)OCCN(C)C)CC[C@H]3[C@@]2(C)CC[C@H]1O 2356630123 COOVABWZUIWIFI-LIKYBBPKSA-N 449.588 2.609 0 1 IFAF CC[C@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)cc1C 6821053 OYVSTHZBBWJWJC-OAHLLOKOSA-N 443.573 2.925 0 3 IFAF CC(C)N1CCC(N2CCN(Cc3cc(F)ccc3-n3cccn3)C[C@@H]2CCO)CC1 20783890 WASICJVHTNXEMR-QHCPKHFHSA-N 429.584 2.753 0 3 IFAF O=C(Nc1ccc2c(c1)OCO2)[C@@H]1CCCN1S(=O)(=O)c1cccc2cccnc12 36387270 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95881079 ZNKCVDSDSIXOLP-VSVWONPUSA-N 433.552 2.934 0 1 IFAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCCN(Cc2ccccc2)C(=O)CO)c1 117293146 CKXSFVAMUDREIL-BKFWDETESA-N 435.568 2.907 0 1 IFAF CN(C)c1cccc(-c2cnc3sc(NCCc4ccc(S(N)(=O)=O)cc4)nn23)c1 117613312 RNEJGZNGGHTDPJ-UHFFFAOYSA-N 442.570 2.826 0 1 IFAF CCOC(=O)c1ccc(N/C=C2\C(=O)Nc3ccc(S(=O)(=O)NC(C)C)cc32)cc1 145421257 IILXBVGHQFVJSA-PDGQHHTCSA-N 429.498 2.955 0 1 IFAF CN(CCO)c1cc(Nc2nccc(-c3cnc(N4CC[C@H](F)C4)c(C#N)c3)n2)ccn1 222007397 DTVMGWZBDSGYJR-KRWDZBQOSA-N 434.479 2.526 0 1 IFAF C[C@H]1C[C@H]2CSC(=N)N[C@@]2(c2nc(NC(=O)c3cnn(C(F)F)c3)cs2)CO1 1772654746 NWEMGDSSJNZOBN-ACZUWMGVSA-N 428.490 2.878 0 1 IFAF CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)C[C@H]1c1ccc(C(F)(F)F)cc1 1857608963 KDPCOXOOFWCXPK-KRWDZBQOSA-N 427.404 2.985 0 1 IFAF CCCCCn1c(=O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c(O)c2nn(CCO)cc21 1911574159 NOTNAUPLTQNICZ-UHFFFAOYSA-N 442.560 2.785 0 1 IFAF O[C@@H]1CO[C@@H](n2cc(-c3ccccc3)c3c(Nc4ccc5c(c4)OCCO5)ncnc32)[C@@H]1O 13674245 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C[C@H]1C[C@]2(C)CC(=O)[C@@H]1[C@@H]1C(=O)N(CCCCN3CCN(c4ccccc4)CC3)C(=O)[C@@H]12 137629541 KLPPCDHCQOJYKU-CMKQCQJWSA-N 437.584 2.825 0 1 IFAF O=C1[C@H]2[C@@H]3C=C[C@H](CCC3)[C@@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 169303232 JWYMJWDIWFHMKV-USNOLKROSA-N 443.979 2.620 0 1 IFAF COc1cc2c(cc1OC)CN(CCCCNC(=O)c1cn(Cc3ccccc3)nn1)CC2 169341131 YYYKHLUDGDSGLB-UHFFFAOYSA-N 449.555 2.912 0 1 IFAF CCCCCCO[P@@](=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](NC(=N)N)C1 169344629 PRKYXODIZZEVEQ-IPMKNSEASA-N 446.529 2.986 0 1 IFAF C[C@@]1(c2sc(Br)cc2Cl)CS(=O)(=O)C2(CCOCC2)C(N)=N1 217745444 BDXWFZLVSDHEQO-LBPRGKRZSA-N 427.773 2.714 0 1 IFAF O=C1OCC2=C1[C@@H](c1cccc(Br)c1)c1cc3c(cc1N2CCO)OCCO3 299827818 PPSSNNXVCWTZKK-IBGZPJMESA-N 444.281 2.975 0 1 IFAF Cc1cc(Br)cc(Cn2c(=O)ccn(CC(=O)Nc3ccccc3)c2=O)c1 299856077 HNEHAGHKJRFFAN-UHFFFAOYSA-N 428.286 2.768 0 1 IFAF CN1CCN(Cc2ccc(NC(=O)c3ccc4nc(C[C@H]5COCCO5)[nH]c4c3)cc2)CC1 586909208 GBQKFQXEUPSYGX-NRFANRHFSA-N 449.555 2.521 0 1 IFAF COc1cccc2c1OC[C@H](N)[C@]21N[C@H](C(=O)O)Cc2cc(C(F)(F)F)c(Cl)cc21 963200088 XTEHGQNWWUPEIX-QOKNQOGYSA-N 442.821 2.930 0 1 IFAF CC[C@]1(O)CC[C@@H]2CC=C3OC(=C4OC(=O)C(CO)=C4OC)[C@H](C)[C@@H]3[C@@H]3CCC[C@H]1N32 2356320416 GDFVITXRPUGOCR-IOSAKCLRSA-N 431.529 2.744 0 1 IFAF Cc1ccc(NC(=O)OCCN2CCN(S(=O)(=O)c3ccc(C)cc3)CCC2=O)cc1 8801899 FYOJSRMYWYSNDG-UHFFFAOYSA-N 445.541 2.775 0 3 IFAF COc1cc([C@@H]2c3cc4c(cc3C3=NOC[C@H]3[C@@H]2C(=O)O)OCO4)cc(OC)c1OC 3825646 CFCCTSIKLGARMK-BKTGTZMESA-N 427.409 2.638 0 1 IFAF COC(=O)[C@@H]1[C@@H](CO)Cc2cc3c(cc2[C@@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 14963103 MXGHOMGUPJFHLU-PUCZYUMASA-N 430.453 2.527 0 1 IFAF biogenic COc1ccc2c3c([nH]c2c1)[C@H](CO)NCC31CCN(S(=O)(=O)c2ccccc2)CC1 95865433 XDWWTQXTSHLMET-FQEVSTJZSA-N 441.553 2.536 0 1 IFAF O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2Cc2cccc(Cl)c2)O1)N1CCCCC1 95886793 DLWPYFVJGIHEFS-CLAROIROSA-N 436.980 2.852 0 1 IFAF O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2ccncc2)[C@H](CO)O1)Nc1ccc(Cl)cc1 95907517 ZIIDAXHAJQDRGN-OTWHNJEPSA-N 432.908 2.585 0 1 IFAF N[C@H]1C[C@H](C[C@@H](NC(=O)N[C@H](CC2CCCCC2)C(=O)N[C@H]2C[C@H]3CC[C@H]2C3)C(=O)O)C1 473114396 NLBFGJCTTDZYBN-YTNBPZCUSA-N 448.608 2.510 0 1 IFAF CCOC(=O)c1cc2cc(NC(=O)COCc3nc4cnnc(O)c4[nH]3)ccc2s1 587033743 LJXCOECIUOHQAJ-UHFFFAOYSA-N 427.442 2.605 0 1 IFAF CCCN1C(=O)N[C@]2(O)[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)c3ccccc3[C@]12O 587518429 HZRMHIALPZYBRO-GVAUOCQISA-N 434.492 2.709 0 1 IFAF CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4[nH]cc(C5CCOCC5)c34)CC2)CC1 1772573886 PVSBYQGOQMKGRO-WGSAOQKQSA-N 426.565 2.739 0 1 IFAF Nc1ncc(N2CCOCC2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1 1772603949 LFRPNLIYVQWBTC-JOCHJYFZSA-N 436.487 2.770 0 1 IFAF COc1ccc(C(=O)N[C@H](C)c2cnn(C)n2)cc1S(=O)(=O)Nc1ccc(Cl)cc1 1857634957 DERVNKULTWJINM-GFCCVEGCSA-N 449.920 2.769 0 1 IFAF C[C@]1(C(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)CCN1C(=O)c1cccc(F)c1 61897385 SQVMGHROIKGAKL-LJQANCHMSA-N 442.415 2.537 0 3 IFAF CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(C)c1=O 29055920 BWVLVKYENDCAHC-UHFFFAOYSA-N 432.406 2.764 0 1 IFAF O=CN1CCN(/C=C2\N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 39215748 ABEXNVZPPKWUGG-RGEXLXHISA-N 433.899 2.552 0 1 IFAF CS(=O)(=O)NCc1cccc(-c2cc(=O)n(C[C@H]3CCCNC3)c3ccccc23)c1 95589995 FOWVQFDPWDXNFG-SFHVURJKSA-N 425.554 2.717 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N[C@H](C)c2ccccc2)O[C@H]1CO 95604264 WADXMENNSPGANR-ZLLBNUPZSA-N 439.512 2.769 0 1 IFAF CCN1[C@H](C(=O)NCc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 95879418 GYPYDQUWOYTVFQ-HFOXQMJASA-N 443.547 2.815 0 1 IFAF C[C@H](NC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]1N2)c1ccccc1 95880992 PFMHTUUIYJPSCX-JFRPFYLCSA-N 447.510 2.783 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)N3CCCCC3)O[C@@H]1CO2 95888437 DEUDVIDKDIWUGK-SLYNCCJLSA-N 443.544 2.818 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)NC3CCCC3)O[C@@H]1CO2 95888454 LDZPUANJADCVQI-FBBABVLZSA-N 443.544 2.865 0 1 IFAF O=C(Cc1ccncc1)NCC[C@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1 95907122 VKLUEJXQBKWDCF-AQNXPRMDSA-N 446.935 2.514 0 1 IFAF COC(=O)c1cn(-c2ccc(S(N)(=O)=O)cc2)nc1-c1ccc(Br)cc1 103248255 KCTUGEKEJIYFIQ-UHFFFAOYSA-N 436.287 2.736 0 1 IFAF O=C1C(=O)N(CCCN2CCOCC2)[C@@H](c2ccccc2F)[C@H]1C(=O)c1ccc(F)cc1 110685430 YFBDLSJMHPNIJR-SFTDATJTSA-N 442.462 2.639 0 1 IFAF Cc1noc(C)c1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@@H](F)CO2)cs1 216886966 MRCBRJLQWNLDET-ZOWXZIJZSA-N 434.497 2.918 0 1 IFAF NC(=O)c1cn2ccc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2n1 299857956 PCZJKVXCVCIFBJ-GOSISDBHSA-N 446.467 2.616 0 1 IFAF CC(=O)N[C@@H]1CCN(C(=O)[C@H]2C(c3ccc(N(C)C)cc3)=NO[C@@H]2c2ccsc2)C1 299880171 LUXKLXZSTIOJRU-SLYNCCJLSA-N 426.542 2.643 0 1 IFAF C[C@H]1O[C@]2(OCc3ccc(Cc4ccc(-c5ccccn5)s4)cc32)[C@H](O)[C@@H](O)[C@@H]1O 1857574917 BHAAPQXDGDSKME-HMXWYGJXSA-N 425.506 2.585 0 1 IFAF NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)cc1 1857619090 WCFRJEPDEBLNCB-UHFFFAOYSA-N 445.328 2.930 0 1 IFAF CNC(=N)N[C@@H]1C=CCC[C@@H]1CC[C@@H](O)C[C@H](CCc1ccc(O)c(OC)c1)OC(C)=O 2356505087 QXFKHDQIMDPHDJ-MXEMCNAFSA-N 447.576 2.875 0 1 IFAF Cc1nn(C)c(Cl)c1S(=O)(=O)N1C[C@H]2ON=C(c3c(F)cccc3Cl)[C@@H]2C1 205228980 DENBCZWNKCUHSC-BXKDBHETSA-N 433.292 2.598 0 3 IFAF CCCCO[C@H]1C[C@@H](C(=O)NCCCN(C)c2ccccc2)N(C(=O)c2cnccn2)C1 4209498 RGTSTZMYBBRKRU-UNMCSNQZSA-N 439.560 2.519 0 1 IFAF C=CCNC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccc(OC)cc4)ccc3NC(=O)[C@@H]2C1 15709401 WQYARXVDYZBWSB-UWJYYQICSA-N 434.496 2.773 0 1 IFAF biogenic NCCOC(=O)[C@@H](COCc1ccccc1)NC(=O)c1csc(-c2ccccc2)n1 82074350 MCCLXILWHKVFIJ-GOSISDBHSA-N 425.510 2.627 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N3CCC[C@@H](C(=O)OCCN(C)C)C3)cs2)c1 82081546 WVZLRZQKURXCIN-OAHLLOKOSA-N 447.557 2.784 0 1 IFAF COc1cccc(CNc2c3n(c(=O)n(Cc4ccncc4)c2=O)[C@@H]2CCCC[C@H]2N3)c1 82205755 YOSMTFXDZNPCSY-WOJBJXKFSA-N 433.512 2.983 0 1 IFAF COc1ccccc1CCNC(=O)c1cnc(NCCNC(C)=O)nc1-c1cccc(C)c1 82216857 OSZQRZYJSFCFMO-UHFFFAOYSA-N 447.539 2.981 0 1 IFAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCC1)N1CCc2ccccc2C1 95881213 KFFWNDNJKDNYAR-ULDOEVFSSA-N 447.579 2.587 0 1 IFAF Ic1cccc(CN[C@H]2[C@@H]3[C@@H]4[C@H]5C[C@@H]3[C@@H]3[C@H]5[C@H]([C@@H]23)C42OCCO2)c1 101263647 MUPHFIXXGVFOQG-XTXNWKRWSA-N 435.305 2.880 0 1 IFAF COC1CCC2(CC1)Cc1ccc(CN3CCC(F)(F)C3)cc1[C@@]21N=C(N)N(C)C1=O 169700471 HFWGACLYQWKFLC-WJXHAUQLSA-N 432.515 2.641 0 1 IFAF CC(C)=CC[C@@H](O)[C@H](C)CCOc1ccc(CCNC(=O)/C=C/S(C)(=O)=O)cc1O 238781156 IEWVIPWDRYCORF-WBBLPQCNSA-N 439.574 2.731 0 1 IFAF CC1=C(c2ccc3nc(C4=CCC(=O)N(Cc5ccc(F)cc5)N4)[nH]c3c2)NNC(=O)C1 587162469 BMUKAFXAORLIKE-UHFFFAOYSA-N 432.459 2.736 0 1 IFAF Ic1cnc2[nH]c(-c3nccnc3I)nc2c1 587186079 GENOAFMLHGWIRM-UHFFFAOYSA-N 448.993 2.624 0 1 IFAF O=C([C@@H]1Cc2ccccc2[C@]2(C=C(S(=O)(=O)O)c3ccccc3C2=O)N1)C(F)(F)F 962728977 GAXILQBTVRIMET-KXBFYZLASA-N 437.395 2.653 0 1 IFAF CN1C=CN([C@H]2OC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1 1772632782 IJHBYPXTQCLIIK-CQSZACIVSA-N 437.736 2.856 0 1 IFAF CN1CC[C@H](N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@H]3CCC(F)(F)C3)[nH]2)C1 1857653660 FKUYTXAMGGWNHC-RYUDHWBXSA-N 443.424 2.512 0 1 IFAF CC(=CC=C[C@H](C)C[C@]1(C)O[C@H](C)[C@H](O)[C@H](C)[C@@H]1O)[C@@H]1O[C@H](CC(=O)O)C[C@H](O)[C@H]1C 2356806936 WAZQUIGPZRLPLC-IBUUIENCSA-N 440.577 2.680 0 1 IFAF Cc1cc(N)nn1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc2c(c1)OCO2 755483 IQIAZOXXZVACAC-UHFFFAOYSA-N 435.465 2.634 0 1 IFAF O=C1c2ccccc2[C@]2(CC(O)=NC2=O)C(=O)N1Cc1ccc(Br)cc1F 1492576 KJPABNWHOUDAIW-IBGZPJMESA-N 431.217 2.895 0 1 IFAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(F)c(F)c(F)c(F)c12 3591447 BDEQBANKDGSIBF-UHFFFAOYSA-N 433.361 2.892 0 1 IFAF CCOCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O 13641606 NYJGMCHMTZCYSK-UHFFFAOYSA-N 449.559 2.991 0 1 IFAF COC[C@@H](C)Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n(C)n2C2CCNCC2)n1 28525359 UYFYUGOQQJDVKH-OAHLLOKOSA-N 440.523 2.821 0 1 IFAF CCOC(=O)N1CCC(NC(=O)CNc2nc(-c3ccc(OC)c(OC)c3)cs2)CC1 82193723 RQPGSUVQWJRNEJ-UHFFFAOYSA-N 448.545 2.976 0 1 IFAF OC[C@H]1O[C@@H](n2c3ccc(-c4ccco4)cc3c3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O 95559276 WYINLGZDOWXWDZ-XMXZMMKCSA-N 433.420 2.716 0 1 IFAF CN1C(=O)c2cc(NC(=O)Cc3cccs3)ccc2OC[C@H]2O[C@H](CC(=O)O)CC[C@@H]21 95888979 TWGQTZVXTXKCHY-UCLAIMLFSA-N 444.509 2.785 0 1 IFAF CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(S(N)(=O)=O)(C3)C2 101102477 MEKFEFJATTVXSH-DJPYIJFQSA-N 426.966 2.849 0 1 IFAF Cn1cc(S(=O)(=O)NCCOc2cccc([C@@H](CN)Cc3cccc(Cl)c3)c2)cn1 114260189 VGYSKYKJEAUUFY-GOSISDBHSA-N 448.976 2.716 0 1 IFAF CN(C[C@H](O)CO)c1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 114764273 CIKCWTMKPKXHKK-NRFANRHFSA-N 442.604 2.936 0 1 IFAF CNC(=O)c1cc(F)cc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)C2(COC2)C(C)(C)O3)c1 149219694 UQPAONODJFHYMD-QHCPKHFHSA-N 425.460 2.580 0 1 IFAF Cc1ccc2nc(NC(=O)N3CCN(c4ncc([C@H](O)CO)cc4F)C[C@@H]3C)sc2c1 206128925 MOYYIRTYGZTKTA-SUMWQHHRSA-N 445.520 2.907 0 1 IFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(Br)ncc3[nH]2)c1 587230136 FLYQCAVSOKTLPU-UHFFFAOYSA-N 446.305 2.668 0 1 IFAF CCOc1ccc(-c2nn(C(=O)[C@@H]3CC(=O)N(C)C3)c(=O)c3ccccc23)cc1OCC 587668620 CZLNOFUOGRWQIS-MRXNPFEDSA-N 435.480 2.979 0 1 IFAF CN1CCOc2c1cnn1c(-c3cccc(-c4cccc(NC5CCNCC5)c4)n3)nnc21 1857540019 IRQZTXAUZZKHAU-UHFFFAOYSA-N 442.527 2.846 0 1 IFAF CN(CCc1ccccn1)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(N(C)C)cc1 2356312272 LWHRKRHSHZKQFC-SGIRGMQISA-N 435.616 2.762 0 1 IFAF COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@H]2NC(=O)c1cccnc1 2356314000 VBLRWWLBCFPBRU-PLWWPAAYSA-N 431.577 2.690 0 1 IFAF Cc1cn([C@@H]2C=C[C@H](CO[P@]3(=O)OCc4c(Cl)cccc4O3)O2)c(=O)[nH]c1=O 3641421 IMUOYDBGQMLQRT-IEWJWKCNSA-N 426.749 2.686 0 1 IFAF COc1ccc([C@H]2ON=C(c3ccccc3)[C@H]2C(=O)N2CCOCC2)c(OC)c1OC 4051343 GVIVUPDPHDBTFN-UYAOXDASSA-N 426.469 2.663 0 1 IFAF CCOc1ccc2sc(NC(=O)NCCN3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)nc2c1 4199696 FCMHZZDHSQSHLR-LZDSYCOUSA-N 426.498 2.624 0 1 IFAF CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CCc1ccccc1)C[C@H](C)C(=O)O 29472462 DVQPRCBYYWFDFC-WEYGHZABSA-N 440.540 2.828 0 1 IFAF COc1ccc2c(c1)CO[P@](=O)(OC[C@@H]1CC[C@H](n3cnc4c(N)ncnc43)O1)O2 32017113 KIVOXFXIRSBNQB-ADPVGMCCSA-N 433.361 2.829 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@H](CO)N(Cc1ccncc1)CC31CN(C(=O)C2CC2)C1 95666001 JRIPDHBNANZAGY-QFIPXVFZSA-N 446.551 2.621 0 1 IFAF OCCn1cc(-c2ccc3c(c2)OCCn2cc(-c4ncnn4CC(F)(F)F)nc2-3)cn1 96270820 SRVFZFLOOADICX-UHFFFAOYSA-N 445.405 2.619 0 1 IFAF C[C@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@@H](CO)N(C)c4ccc(-c5ccccc5)cc4[C@@H]32)=N1 100135204 OLMQAPDSBWDGEP-UKYAFMKFSA-N 438.553 2.686 0 1 IFAF CNc1nc(Nc2cn([C@H]3CCN(C4COC4)C[C@H]3F)nc2C)ncc1C(F)(F)F 103260608 WQELVDRHGRUOCD-HIFRSBDPSA-N 429.422 2.769 0 1 IFAF Cc1nn(CCNS(C)(=O)=O)c(-c2ccc(F)cc2)c1-c1ccc2c(c1)NC(=O)CO2 200988293 SCVQQVJDGZGNKY-UHFFFAOYSA-N 444.488 2.545 0 1 IFAF CC(C)Nc1cc(Nc2nc3ccnn3cc2F)ncc1C(=O)NC[C@@H](F)C(C)(C)O 219946843 SNCZIVUNTWOQAF-OAHLLOKOSA-N 433.463 2.666 0 1 IFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2cccc3ccncc23)no1 221670428 HFNDQXDXAMFAAE-OGHNNQOOSA-N 447.455 2.954 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2[C@H]3CC[C@H]2[C@H](Nc2cnc4ccccc4n2)C3)n1 226066721 CSASZLQIJMDWMO-IPELMVKDSA-N 426.484 2.772 0 1 IFAF CCCCS(=O)(=O)N[C@H](c1nc2cc(I)cnc2[nH]1)C(C)C 586933859 YVWGIHJEECZRSZ-LBPRGKRZSA-N 436.319 2.979 0 1 IFAF COc1cc(Br)cc(C=O)c1OCc1nc2ccc(-n3cnnn3)cc2[nH]1 586979884 FKADFFFKWKFKKG-UHFFFAOYSA-N 429.234 2.701 0 1 IFAF O=C(O)c1nn(Cc2nc3c(Cl)c(Cl)cnc3[nH]2)cc1I 587184820 FWWJOYKYUDSWLR-UHFFFAOYSA-N 438.012 2.812 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn([C@@]3(C)CCS(=O)(=O)C3)c2)N1 587844078 LYBOKKKQWSTOOA-AFBMGJRZSA-N 442.354 2.942 0 1 IFAF CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(c2cccc(S(=O)(=O)N3CCNCC3)c2)N1 962955401 SDQNFCHMYVYQAF-KOSHJBKYSA-N 438.597 2.950 0 1 IFAF O=C(NCc1ncccc1F)c1csc(CCNCc2nc3ccc(F)cc3[nH]2)n1 1857553066 RJKCMPZBMOSRHD-UHFFFAOYSA-N 428.468 2.955 0 1 IFAF Cn1cc(-c2cnc3c(-c4csc(C(=O)NCC[C@H](N)C(F)(F)F)c4)cnn3c2)cn1 1857607347 YMENAWJMILGLGG-INIZCTEOSA-N 449.462 2.868 0 1 IFAF O=C1CCc2cc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)NC3CCCC3)ccc2N1 6577326 LVQNLGKDQHSMDO-NRFANRHFSA-N 441.553 2.520 0 3 IFAF aggregator COCCCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CCCCC=C2N(Cc2ccco2)C1=O 199218399 JBSPBFMFKYJVQK-HXOBKFHXSA-N 432.517 2.788 0 3 IFAF CC(C)NC(=O)CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 1627741 LFPXNUQWNVOCGG-UHFFFAOYSA-N 433.486 2.522 0 1 IFAF O=C1NCCCC[C@@H]1N(Cc1ccc2c(c1)OCO2)S(=O)(=O)c1ccc(Cl)cc1 28957549 BABVQHAUMWGULB-KRWDZBQOSA-N 436.917 2.928 0 1 IFAF COc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@@H](NC(=O)c4cccn4C)[C@H]2C(=O)N3)cc1 33935473 KCOGJTPSZPATSL-IRLDBZIGSA-N 444.491 2.666 0 1 IFAF biogenic COC(=O)[C@H](Cc1c[nH]c(C2CCCCC2)n1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 45300522 CNFDLVIRGIJEBV-FPOVZHCZSA-N 437.544 2.709 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)NC3CCCCC3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95854906 YMNPOIDUJWEILH-WHSLLNHNSA-N 432.565 2.580 0 1 IFAF N=C(N)c1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCCN32)c(F)c1 96941631 XTZZXYSXGCNSCN-LEAZDLGRSA-N 442.441 2.708 0 1 IFAF COc1cc2nc(N3CCC[C@H]3C(=O)OC(C)(C)C)nc(NC[C@H](C)O)c2cc1OC 299887937 ZQLLMAPLQPQRNC-BBRMVZONSA-N 432.521 2.750 0 1 IFAF O=S(=O)(c1ccc2nc([C@H]3CS[C@H](Cc4ccccc4)N3)[nH]c2c1)N1CCOCC1 587040660 IPTFCYKIIOOOPN-WOJBJXKFSA-N 444.582 2.530 0 1 IFAF CC(C)C[C@@H](NS(=O)(=O)c1ccc(F)c(Cl)c1)c1nc2c(O)nc(O)nc2[nH]1 587141329 PHZMHTQTFAYGAM-LLVKDONJSA-N 429.861 2.622 0 1 IFAF COc1cc(-c2ccccc2)ccc1[C@H]1c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963220263 MSTCQAWMDBRPTE-JTAQYXEDSA-N 428.492 2.933 0 1 IFAF COc1cccc(N2CCN(C(=O)C3CCS(=O)(=O)CC3)[C@@H](c3cccs3)C2)c1 1772604571 HBUQZZMAFNAKMR-LJQANCHMSA-N 434.583 2.971 0 1 IFAF COc1ccc(-c2noc([C@@H]3C[C@@H](NCc4ccc(S(C)(=O)=O)cc4)CN3C)n2)cc1 2356574304 UZVWGWRLWAIHDG-XLIONFOSSA-N 442.541 2.684 0 1 IFAF CC(=O)OC[C@]1(C)CCC[C@]2(CO)C3=C(C[C@@H](OC(=O)c4ccc(O)cc4)[C@H]12)C(=O)OC3 2356717436 RFTCCHRJHJWRKA-CHOVIJNXSA-N 444.480 2.523 0 1 IFAF CCOc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCn2ccc3ccccc32)cc1 11938484 COKSVGUCBZFFNM-HSZRJFAPSA-N 434.540 2.547 0 1 IFAF CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)O)C(=O)CCC3)C(=O)N2 58592535 FVSPJSBCNGWVQQ-PTNGSMBKSA-N 442.493 2.837 0 1 IFAF CO[C@H]1[C@@H](C(=O)c2cnc3sc(C(=O)c4ccccc4)cn23)O[C@@H]2OC(C)(C)O[C@@H]21 66112482 GDVYUAPABYRIHG-FCGDIQPGSA-N 428.466 2.701 0 1 IFAF COC(=O)c1ccc(CNc2c3n(c(=O)n(CC4CCCCC4)c2=O)[C@H](C)CN3)cc1 82211819 MLUKUKNNTZMBIM-OAHLLOKOSA-N 426.517 2.976 0 1 IFAF CC(C)CCNC(=O)[C@@H]1CNC[C@H](N2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1 95563355 OIPASSZLGANZOF-ZWKOTPCHSA-N 435.012 2.908 0 1 IFAF in-vitro Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@H](CO)N3CC2CCOCC2)c1 95894556 YBPZQQJGQWVWGL-KMDXXIMOSA-N 442.581 2.759 0 1 IFAF O=C(CC1CC1)Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@H]1O2 95899378 DGKFIUXFKPBMPY-PMSBSAKUSA-N 428.529 2.869 0 1 IFAF COc1ccc2c3c1O[C@@H]1[C@H](O)[C@](CO)(CCc4ccccc4)C[C@H]4[C@@H](C2)N(C)CC[C@@]314 169289928 GUFHSJBKIHCMCT-KRXSQVODSA-N 435.564 2.947 0 1 IFAF CCCNC(=S)N(CCN1CCOCC1)c1cn(-c2ccc(Cl)c(Cl)c2)nn1 209691920 WJEUVJYUXSUMEZ-UHFFFAOYSA-N 443.404 2.997 0 1 IFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CCC[C@@H](CO)C3)cc2F)cn1 212145440 FRFXBKYVOBUZSY-OAHLLOKOSA-N 442.516 2.925 0 1 IFAF CCN(CC)c1ccc(-c2nn(C(=O)Nc3noc(C)n3)c(=O)c3ccccc23)c(O)c1 587664308 DQWVZRVKMKQKSD-UHFFFAOYSA-N 434.456 3.387 0 1 IFAF CC(C)(C)OC(=O)N1CC2(C1)OC[C@]21c2ccccc2C[C@@]2(C3CCC3)C(=O)NC(=O)N21 962674619 VSSYIIHRQVGHJI-RPWUZVMVSA-N 439.512 2.548 0 1 IFAF O=C(Cn1cc(F)c(O)nc1=O)OCCN1C=CC(=C/C=C2\C=Nc3ccccc32)C=C1 1772624179 WRLDYCGQWMBQGA-UBKPWBPPSA-N 434.427 2.700 0 1 IFAF O=C(NC[C@@H](O)C(F)(F)F)[C@H]1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1 1857752585 CTUIYDCKYYFCAL-WOJBJXKFSA-N 446.429 2.679 0 1 IFAF O=C(c1ccco1)N1CCC(c2nc3n(Cc4ccccc4Cl)[nH]nc-3c(=O)n2)CC1 103743648 AYKHCACXSDHSLE-UHFFFAOYSA-N 438.875 2.781 0 3 IFAF CN(C)c1ccc(C2=NO[C@H](c3ccsc3)[C@@H]2C(=O)N[C@@H]2CCCCNC2=O)cc1 4077132 JXCODFNCYPGVJI-QWFCFKBJSA-N 426.542 2.691 0 1 IFAF COc1c(N2C[C@@H](N)[C@H](C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 26728729 VXCGPGODGKOOQK-DGCLKSJQSA-N 429.370 2.508 0 1 IFAF CCc1cc2c(s1)Nc1ccc(S(=O)(=O)N(C)C)cc1N=C2N1CCN(C)CC1 27992044 NNJWKSGFDHUWPA-UHFFFAOYSA-N 433.603 2.944 0 1 IFAF CCC[C@H]1C(=O)N([C@H](CCC(=O)OC)Sc2ccc(Cl)cc2)S(=O)(=O)N1C 40877873 AITWOGXCAJAHPU-GJZGRUSLSA-N 434.967 2.899 0 1 IFAF OC[C@H]1O[C@H](n2cnc3c(NC4CCCCCCCCCCC4)ncnc32)[C@H](O)[C@@H]1O 49053850 JOVCERVYWHVXTF-KIQACKJLSA-N 433.553 2.523 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)NCCCSC)N(C(=O)c2cc(OC)ccc2OC)C1 82219479 MSXIGJPEWWXLLG-MJGOQNOKSA-N 438.590 2.973 0 1 IFAF Cn1cnc(S(=O)(=O)NCc2ccc3c(c2)[C@@H](Cc2ccc(F)cc2)[C@@H](N)CC3)c1 142890300 CMGYRYFOUICACH-RTWAWAEBSA-N 428.533 2.638 0 1 IFAF C[C@@H]1CN(c2ncc([C@@H](O)CO)cc2F)CCN1C(=O)Nc1nc2cc(F)ccc2s1 206128958 GVENNMJXQHKHOV-BZNIZROVSA-N 449.483 2.738 0 1 IFAF O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccc(Cn2cnc3ccccc32)cc1 253665651 FDABCCAYKRYDMJ-XEAGOBSMSA-N 438.487 2.783 0 1 IFAF C[C@@H](Nc1cccc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12 299824050 AKMHQTCERCYJMU-OAHLLOKOSA-N 439.491 2.545 0 1 IFAF CN1CCC[C@@H]1COC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccccc2[N+](=O)[O-])n1 299874081 AUUGGTHTSMUPHU-RDTXWAMCSA-N 444.513 2.960 0 1 IFAF O=C(c1cc(-c2ccccc2)[nH]n1)N1CC[C@H]2C=C(S(=O)(=O)Nc3ncccn3)C=C[C@@H]21 1772602593 NZCBZLXDFDDAAE-JXFKEZNVSA-N 448.508 2.593 0 1 IFAF O=C1c2cc(-c3cc[nH]c(=NCCCO)n3)ccc2CN1[C@H](CO)c1cccc(Cl)c1 1857557611 IJHAETVIEYNFNR-OAQYLSRUSA-N 438.915 2.703 0 1 IFAF COC(=O)[C@@]1(Cc2ccc(O)c(CC(C)=O)c2)OC(=O)C(O)=C1c1ccc(OC)cc1 2356717059 GBICKRVPGNZDMS-QHCPKHFHSA-N 426.421 2.513 0 1 IFAF CC(=O)NC[C@H]1CN(c2ccc(N3CCC(=C[C@H](C)OC(C)=O)CC3)c(F)c2)C(=O)O1 26291559 RURIDKJJIXWPPJ-LIRRHRJNSA-N 433.480 2.765 0 1 IFAF CNc1nc2c(s1)C[C@H]1[C@](C)(CC[C@@H](O)[C@@]1(C)CO)[C@@H]2CC(=O)NCc1ccco1 43553217 WOIDQABMBXHAPL-XJPOOGSMSA-N 433.574 2.900 0 1 IFAF biogenic O=C(O)c1ccc(Cn2nnc(-c3ccnc(C(=O)NCc4ccc(F)cc4)c3)n2)cc1 45387735 ZXJYHWUCDSTYKD-UHFFFAOYSA-N 432.415 2.551 0 1 IFAF Cc1c(N2C(=O)C(Cl)=C(NCCc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C 64446897 AWHNQAOEIUUAFA-UHFFFAOYSA-N 436.899 2.640 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@H]1CN(C)CC1CC1 95832870 WMFVMPIFUGJWHY-MFEFFIJZSA-N 443.588 2.526 0 1 IFAF Cc1ccc(-c2ccc([C@@H]3[C@H]4CN(C(=O)c5ccncc5)CC(=O)N4[C@H]3CO)cc2)cc1 95866677 ZIPXEGCNPLTJSK-GIFXNVAJSA-N 427.504 2.868 0 1 IFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)c1cc(Cl)cc(Cl)c1 95903695 IVUYJGYOJUFOBT-KURKYZTESA-N 429.344 2.938 0 1 IFAF CC(=O)OC[C@H]1[C@@H](OC(=O)c2ccc(I)cc2)C[C@@H]2CC[C@@H]1N2C 100805862 QOGFFZMORKGDEQ-YVSFHVDLSA-N 443.281 2.862 0 1 IFAF Cc1cn(-c2ccc3n(c2=O)CCN(CCOc2ccc(C(F)(F)F)cc2)C3=O)cn1 103247242 SIXQXJYSEYZYKS-UHFFFAOYSA-N 432.402 2.896 0 1 IFAF COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN(C)C)c(F)c4)C3)o2)cc1 113584535 CPXPNCAOORGSPG-UHFFFAOYSA-N 426.448 2.849 0 1 IFAF CCCn1c(C)nc(C(=O)NC[C@H](O)CN2CCN(c3cccc(Cl)c3C)CC2)c1C 115181122 ULVJNAKJPCJFNL-IBGZPJMESA-N 448.011 2.785 0 1 IFAF O=C1N[C@@H](c2ccccn2)CC[C@@H]1C(=O)N1CCN(C(=O)c2cccc3ccccc23)CC1 209075743 WNJODDCZYSVLGQ-JTHBVZDNSA-N 442.519 2.787 0 1 IFAF C[C@@H]1CN(CC(=O)N2CC(C)(C)c3cc(F)c(S(=O)(=O)c4ccccc4)cc32)CCN1 221249244 WAFHSBACZOQBDS-MRXNPFEDSA-N 445.560 2.576 0 1 IFAF CCOC(=O)[C@@H]1CCN(C(=O)OCc2ccccc2)CC[C@]12c1c(cnn1C)CCN2C 963956568 YOPZWLNFSQWTID-GBXCKJPGSA-N 440.544 2.715 0 1 IFAF NC1CCN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CC1 1772581250 UMILYTWZTBIGMR-CQSZACIVSA-N 425.562 2.550 0 1 IFAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(C(C)(C)C)n4)CO[C@H]23)cc1 2356814286 BZNIELIGVURUHJ-QFHJOOASSA-N 427.505 2.551 0 1 IFAF COc1ccc([C@@H](CNS(=O)(=O)c2ccc(NC(C)=O)c(OC)c2)N2CCCC2)cc1 13138316 TWMRTABUCVLGLY-OAQYLSRUSA-N 447.557 2.778 0 3 IFAF COC(=O)CN(C(=O)CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)C1CCCCC1 3778309 QUDPEUROOLGXHA-UHFFFAOYSA-N 440.500 2.898 0 1 IFAF CCOc1ccc([C@@H]2ON=C(c3ccccc3OCC)[C@@H]2C(=O)NCCOCCO)cc1 4152123 FUDDCDONMLNNPU-GMAHTHKFSA-N 442.512 2.701 0 1 IFAF COc1cc2c(c(OC)c1)[C@H]1[C@@H]3CCC[C@H](C(=O)N1CC2)N3S(=O)(=O)c1ccccc1 13681416 GTKIJKRXGXRCQI-NNMXDRDESA-N 442.537 2.755 0 1 IFAF CC(C)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)C(=O)Nc1ccccc1F 16042724 LWAFJAUWIUJDHP-VWKPWSFCSA-N 426.492 2.779 0 1 IFAF biogenic 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CCC(CC)CN1CC[C@@H](CNC(=O)c2ccc(Cl)c(F)c2)N[C@@H](CCN)C1=O 118701224 ZCQARZDWEORZBP-LPHOPBHVSA-N 426.964 2.553 0 1 IFAF COc1cccc(OC)c1-c1cccc2c1CCN(S(=O)(=O)Nc1ncns1)C2 147469675 ILPSOBRQTOEPKG-UHFFFAOYSA-N 432.527 2.937 0 1 IFAF NC(=O)CCC(=O)NC[C@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2C=C[C@H]1C21CC1 168299270 WFVRQTNYSBKNLT-JEWRLFTDSA-N 446.345 2.598 0 1 IFAF Nc1cnc(-c2ccc(-c3ccccc3NS(=O)(=O)N3CCOCC3)cc2F)cn1 224826303 SOEJDJQJBAUMIR-UHFFFAOYSA-N 429.477 2.521 0 1 IFAF C[C@H]1CC(=O)Nc2c(CCN3CCN(C4=N[S@@](=O)c5ccccc54)CC3)cc(F)cc21 261121942 JRHZMBFEPWEZFP-IWAYBZMOSA-N 440.544 2.915 0 1 IFAF CCCc1c(O)ccc2c1O[C@]1(CC2=O)C[C@H](C(=O)OCC)C(=O)C[C@H]1C(=O)OCC 587476662 ACDZPWPLGUDUFE-KXNSMUHISA-N 432.469 2.770 0 1 IFAF CS(=O)(=O)N(c1ccc([C@@H]2CC(=O)c3ccc4c(c3O2)CCCC4)cc1)S(C)(=O)=O 587532016 MHHNVUCZJISLJD-FQEVSTJZSA-N 449.550 2.998 0 1 IFAF CCOC(=O)c1nn(C)c2c1CCC[C@]21c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N12 962663894 JWUBZCWIWXEUMB-DQEYMECFSA-N 448.523 2.824 0 1 IFAF 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O=C(c1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4cccnc4)cc3)[C@H]2C1 95795759 NJAGQZRFVGVPNU-CQOQZXRMSA-N 431.467 2.699 0 1 IFAF COc1ccc(NC(=O)Nc2ccc3c(c2)[C@H]2C[C@@H](CC(=O)O)O[C@@H](CO)[C@H]2O3)cc1 95901573 WGYNXZDTDZWEBG-MRCYXTNMSA-N 428.441 2.808 0 1 IFAF O=C(c1cc(Cl)c2c(c1)[C@](O)(C(F)(F)F)c1ccccc1-2)N1CC(OCCO)C1 144803996 UKEULZQJGQEWOY-IBGZPJMESA-N 427.806 2.952 0 1 IFAF CCCC(=O)O[C@H]1[C@@H](O)[C@]23[C@H](O)O[C@@H]4OC(=O)[C@H](CC[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12)[C@@H]43 145337376 AGZDIYGEWDGBQP-BHWLRRSUSA-N 436.545 2.766 0 1 IFAF COc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)Nc3ccn(C)n3)c2n1 169704305 SPBLOIGTOGQHKL-MRXNPFEDSA-N 436.451 2.599 0 1 IFAF O=c1ccc2ncc(F)cc2n1CCN1CCC(NC(=S)Nc2ccccc2)CC1 299833670 ZEJKJWXIMMVLKZ-UHFFFAOYSA-N 425.533 2.987 0 1 IFAF NS(=O)(=O)c1cccc2nc(-c3ccccc3CS(=O)(=O)c3ccccc3)[nH]c12 586921182 FEGYURIQJSKVQL-UHFFFAOYSA-N 427.507 2.851 0 1 IFAF Nc1nc(O)c2nc(-c3ccc(Cl)c(NS(=O)(=O)c4ccc(F)cc4)c3)[nH]c2n1 587170479 DVCQBXZYGDHLOO-UHFFFAOYSA-N 434.840 2.901 0 1 IFAF O=C1COc2cc3[nH]c(-c4ccc5ncc(I)n5c4)nc3cc2N1 587187559 IQYCJHSWCJYABL-UHFFFAOYSA-N 431.193 2.813 0 1 IFAF O=C(O)CNCCNCc1nc2cc(OCc3ccccc3)c(Br)cc2[nH]1 587229223 SGILBUJXEYNVTA-UHFFFAOYSA-N 433.306 2.668 0 1 IFAF O=C1Oc2ccccc2C(=O)[C@H]1[C@@H](Cc1ccc2c(O)nc(O)nc2n1)c1ccc(O)cc1 587563575 UBCBJTKZSMQFDE-PKOBYXMFSA-N 443.415 2.886 0 1 IFAF COP(=O)(Nc1ccc(-c2cc3ccc(OS(N)(=O)=O)cc3oc2=O)cc1)OC 653876716 WSMGZCXHXZJIIG-UHFFFAOYSA-N 440.370 2.855 0 1 IFAF COC(=O)c1c(C)cc(OC)c(CO)c1Oc1c(O)c(C)c(O)c2c1[C@@H](OC)OC2=O 1772598484 KAZAKDLGJUTQKY-NRFANRHFSA-N 434.397 2.610 0 1 IFAF Cc1cccc(C(=O)N2CCO[C@@H](C)[C@H]2Cc2cccc(-n3nccn3)c2)c1-n1nccn1 1772653147 HMJZZKHOLAJQCJ-PGRDOPGGSA-N 443.511 2.629 0 1 IFAF CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@H]3C=C(C)CC[C@@H](O)C1=O 2356485425 GKNWQNLEUNDXAP-PVSIWXJVSA-N 431.573 2.990 0 1 IFAF CCNC(=O)N[C@@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccc(Oc4ccccc4)cc3)CO[C@@H]21 2356849562 PLFUASUIQKMQIG-UAFMIMERSA-N 427.457 2.881 0 1 IFAF O=C([C@H]1CCCN(S(=O)(=O)c2cccs2)C1)N1CCC(N2CCCCC2)CC1 2498508 ZAHQLEKRMKVYGW-KRWDZBQOSA-N 425.620 2.626 0 3 IFAF aggregator CCC[C@@H](C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(F)cc1 6501066 KTDNHGBLENHVMI-HNNXBMFYSA-N 447.536 2.838 0 3 IFAF COc1cc([C@H]2c3cc(OC)c(OC)c(O)c3C(=O)[C@@H]3CCC(=O)N32)cc(OC)c1OC 1654657 RLOKLHMSZGDOPT-DJJJIMSYSA-N 443.452 2.712 0 1 IFAF Cc1onc(-c2ccccc2)c1C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NCCO 4528307 HDUDEBFAMDKSEQ-RTWAWAEBSA-N 449.507 2.558 0 1 IFAF COc1ccccc1OC[C@H](O)CN1CCC2(CC1)CN(CCc1ccccc1)C(=O)O2 28760261 QWUNCUSSEKJSLF-OAQYLSRUSA-N 440.540 2.964 0 1 IFAF O=C(C[C@H]1CCCCCN1c1ccnc(-n2ccnc2)n1)NCc1ccc2c(c1)OCO2 35273925 AVNPCOQLNCMCEC-GOSISDBHSA-N 434.500 2.847 0 1 IFAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(Br)cc3)[C@@H]2C1 95871543 RZDAJEOWHOVTSN-LNLFQRSKSA-N 448.292 2.791 0 1 IFAF O=C(C[C@H]1CC[C@H](NC(=O)NC2CCCCC2)[C@H](CO)O1)NCc1ccc(Cl)cc1 95906773 VSQQHDAONHYKEH-AABGKKOBSA-N 437.968 2.887 0 1 IFAF CC(C)(Oc1ccc(Br)cn1)C(=O)N[C@H]1[C@H]2CC3C[C@@H]1C[C@](C(N)=O)(C3)C2 100075848 OVWCXNJONVXOBU-KCRQWRJISA-N 436.350 2.798 0 1 IFAF O=C1CC2(CCN(c3c(Cl)cncc3-c3ccc(N4CCOCC4)cc3)CC2)C(=O)N1 299866634 PFYMXZQUKHUCFW-UHFFFAOYSA-N 440.931 2.872 0 1 IFAF CC1=C(c2ccc3nc(CNS(=O)(=O)/C=C/c4ccc(C)cc4)[nH]c3c2)NNC(=O)C1 586941683 VFDHWIMZOVMVCE-MDZDMXLPSA-N 437.525 2.717 0 1 IFAF COc1cc(Br)c([C@H](N)c2nc3cc4c(cc3[nH]2)OCC(=O)N4)cc1OC 586975341 NBUIDCKZCCTXPT-KRWDZBQOSA-N 433.262 2.722 0 1 IFAF CCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc([C@]34CCOC[C@H]3C4)n2)cc1 1857579509 OVQKXJGLDKVMMI-VFNWGFHPSA-N 430.530 2.508 0 1 IFAF CC=C(C)C(=O)O[C@@H](C)[C@@H]1CC[C@@]2(O)[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3[C@@H](O)[C@@H](O)[C@]12C 2356466626 NVGOQZSLHLXOFV-GHHYXYIFSA-N 448.600 2.881 0 1 IFAF COc1ccc(-c2nc(CN3CCC(C(=O)N4CCOCC4)CC3)c(C)o2)c(OC)c1 12702383 RFNQVQSMGHVHJI-UHFFFAOYSA-N 429.517 2.738 0 3 IFAF CC(=O)N(C[C@@H]1CCCO1)[C@H]1CC(C)(C)Oc2ccc(C(=O)N[C@H](C)CN(C)C)cc21 5070345 WVZXYKZHXNFCEC-PBEJRMEISA-N 431.577 2.996 0 1 IFAF O=C(COC(=O)[C@H]1C[C@@H]2C=C[C@H]1C2)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 8692416 QXNIAWXOIMCJBX-UWVAXJGDSA-N 432.542 2.945 0 1 IFAF C/C(=C\COc1ccc(CCNC(=O)c2ccccc2)cc1)[C@H](O)C[C@H](O)C(C)(C)O 13307396 GDCAKUNBXRNADM-FMIFNLOCSA-N 427.541 2.867 0 1 IFAF endogenous,in-man Cc1ccc(S(=O)(=O)N[C@H]2COC(=O)C/C=C/[C@@H](C)COC(=O)C/C=C/[C@@H]2C)cc1 33943494 QJWFFIANGJIMFM-IMVGZZJDSA-N 435.542 2.907 0 1 IFAF COc1ccccc1N1CCN([C@H](C)CCN2C(=O)N[C@@H]3c4ccccc4N[C@H]3C2=O)CC1 40979158 VQVKAYGUPIBMRC-NLSFWIRASA-N 449.555 2.683 0 1 IFAF COc1ccc(-n2nc(C)n(CCS(=O)(=O)c3cccc(C(F)(F)F)c3)c2=O)cc1 58482540 MWSDSVILGXZLMH-UHFFFAOYSA-N 441.431 2.844 0 1 IFAF COc1cccc2c1CN[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)C2 58568625 AMNIVLUAYOFKBK-NRFANRHFSA-N 435.528 2.679 0 1 IFAF CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCC2)CC[C@@H](NC2CCOCC2)C1 66113345 REUIYFOPCHHQBJ-KXEAFHOWSA-N 431.621 2.952 0 1 IFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(Cc1ccccc1OC)CC31CN(C(C)=O)C1 95867679 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COC(=O)[C@@H]1[C@@H](c2ccc(I)cc2)C[C@H]2CC[C@H]1N2CCCO 100761599 WVYIUPVTXSPATQ-QBPKDAKJSA-N 429.298 2.783 0 1 IFAF Cc1nc2ccccc2nc1N1C[C@@H]2CN(C(=O)c3ccccc3-c3nnc[nH]3)C[C@H]2C1 116828363 BZTGFBKZUCEYEF-IAGOWNOFSA-N 425.496 2.932 0 1 IFAF CS(=O)(=O)c1ccc(-c2cccn3nc(Nc4cnn(C5CCNCC5)c4)nc23)cc1 148218637 CYKLGXFWQCLCAM-UHFFFAOYSA-N 437.529 2.664 0 1 IFAF CC1=C[C@H]2C[C@@H]1[C@@H]1C(=O)N(c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C(=O)[C@H]12 169297622 CDSLEGLABBJAPL-QZHFEQFPSA-N 438.509 2.596 0 1 IFAF Ic1ccc(CN[C@@H]2[C@H]3[C@@H]4[C@@H]5C[C@@H]3[C@@H]3[C@@H]5[C@H]([C@H]23)C42OCCO2)cc1 195325841 RWAPBWHKJIEQJV-UWQGJTCRSA-N 435.305 2.880 0 1 IFAF C[C@@H]1CN(C(=O)C(=O)Nc2ccc3[nH]c(=O)oc3c2)CCN1c1ccc(Cl)c(F)c1 201147425 JKOVWGCUEFOAQC-LLVKDONJSA-N 432.839 2.589 0 1 IFAF C[C@]1(c2nc(NC(=O)c3ncc(C(F)F)cc3N)ccc2F)N=C(N)OCC1(F)F 205893135 WFIZWFCJKHASMD-MRXNPFEDSA-N 430.337 2.583 0 1 IFAF CC(C)(O)[C@@H]1CCN(c2nc(=O)c(-c3ccc4ccccc4n3)c(N[C@@H]3CCCNC3)[nH]2)C1 220624207 IAEGXAUJYDXIHH-QZTJIDSGSA-N 448.571 2.746 0 1 IFAF CNc1nc2cc(C(=O)N3CCC4(CC3)Cc3cn(C(C)(C)C)nc3C(=O)N4)ccc2[nH]1 261124436 KAIOEHUPFJZLCZ-UHFFFAOYSA-N 435.532 2.517 0 1 IFAF CS(=O)(=O)c1ccc2nc(-c3sccc3S(=O)(=O)Nc3cccnc3)[nH]c2c1 586953873 UICBSGSNAGZELR-UHFFFAOYSA-N 434.524 2.891 0 1 IFAF Cc1c(I)cnn1[C@@H](C)c1nc2ccc(S(C)(=O)=O)cc2[nH]1 587183221 WVQHVFCIUOZPEE-VIFPVBQESA-N 430.271 2.685 0 1 IFAF COC(=O)[C@H]1C(=O)N(C(C)C)c2sccc2[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3 587454229 VRIHHQMBBASGEA-UZSYQUHHSA-N 427.478 2.944 0 1 IFAF COc1ccc([C@]2(C(O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587807053 LKQSXXPSLUTIMW-DGIBIBHMSA-N 426.282 2.694 0 1 IFAF NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccccc2)cc1 1772601012 AZYWTTVLMDDTLU-UHFFFAOYSA-N 440.506 2.932 0 1 IFAF Nc1ccccc1CNC(=O)[C@@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 791281 MZBYPOYIYKDFMK-KNQAVFIVSA-N 437.544 2.555 0 1 IFAF CC1(C)C[C@H](NCCCN2CCCC2=O)c2cc(C(=O)NC[C@@H]3CCCO3)ccc2O1 2488171 ILNNKFUXRACVTL-ICSRJNTNSA-N 429.561 2.800 0 1 IFAF CCOC(=O)[C@H]1[C@H](c2cc(OC)c(O)c(OC)c2)c2cc3c(cc2O[C@@]1(C)O)OCO3 5809258 YSGQHASRQDLYFR-WOIUINJBSA-N 432.425 2.550 0 1 IFAF COCc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O 13641602 CLCIDUAROLLJIR-UHFFFAOYSA-N 435.532 2.601 0 1 IFAF CS(=O)(=O)Nc1cc([C@H](O)CN[C@H](Cc2ccccc2)c2nccs2)ccc1O 26830071 FEAIEGLSRLTACR-IEBWSBKVSA-N 433.555 2.827 0 1 IFAF COc1cc(-c2ccn[nH]2)ccc1C(=O)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C 43075152 RVYWLAFJFCKXAG-MRXNPFEDSA-N 432.480 2.641 0 1 IFAF CS(=O)(=O)NCCC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)[C@H]1c1cccc(O)c1 45336826 FCDXJADWFQJHHH-OAQYLSRUSA-N 447.944 2.940 0 1 IFAF COc1cc(OC)cc(-c2nc(C(=O)N(C)CC(=O)OC[C@@H]3CCCN3C)cs2)c1 82085810 AZRBJPBYKSXCJG-HNNXBMFYSA-N 433.530 2.537 0 1 IFAF Cn1c2c(c3ccccc31)CCN1C(=O)[C@H]3S[C@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@@H]31 169290796 ROBPMFOYMOZBLS-FLFXDLLNSA-N 429.501 2.651 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)[C@H]1C[C@@H]2C=C[C@@H]1C2 169294900 ZFIUKVORRNKVIP-LMMKCTJWSA-N 432.542 2.864 0 1 IFAF Cc1cccc(C(=O)N2CCOC[C@H]2Cc2cccc(-c3ncon3)c2)c1-n1nccn1 205662555 UGPJDNRZMHMMDB-LJQANCHMSA-N 430.468 2.709 0 1 IFAF Cc1ccc(S(=O)(=O)N[C@@H](CNC(=O)OC(C)(C)C)c2nc3cnccc3[nH]2)cc1 586952454 GFDBOMVFFAWBBO-KRWDZBQOSA-N 431.518 2.811 0 1 IFAF COC(=O)c1cc(Cl)c2[nH]c(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)nc2c1 587201988 FEKBBMVSUVWMFR-OAHLLOKOSA-N 431.832 2.925 0 1 IFAF O=C(O)CCCC(=O)N1CCC2(CC1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1 587582687 NENAYGLDWDGRQQ-HXUWFJFHSA-N 425.437 2.970 0 1 IFAF C[C@H]1CN(C(=O)Nc2nc3ccccc3s2)CCN1c1ncc([C@H](O)CO)cc1F 1772574510 SEQVLLSUHXLJPC-BLLLJJGKSA-N 431.493 2.599 0 1 IFAF Nc1ncc([C@@H]2CNC(=O)C2)cc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1 1772587251 DQDBBPDVJUXCCY-LAUBAEHRSA-N 434.471 2.537 0 1 IFAF CCN(CC)C(=O)c1sc2c(c1C)c(=O)n(CCOC)c(=O)n2CCC(F)(F)F 1857591705 YFADZLOBWBWUMO-UHFFFAOYSA-N 435.468 2.614 0 1 IFAF CC(=O)O[C@H]1CC[C@@]23C(=O)O[C@]45CC[C@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@H]2[C@H]5CC[C@@]3(O)C1 2356765120 RPIVIODUUUOQDD-DBKJQEGTSA-N 444.524 2.835 0 1 IFAF Cc1nn(C)c2c1c(-c1ccccc1)cc(=O)n2[C@H](C)C(=O)N1CCC2(CC1)OCCO2 9645365 BQPAVBDFTAVMNL-QGZVFWFLSA-N 436.512 2.637 0 1 IFAF CCNC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CC(F)(F)F)c3c2F)C1 25962833 ZZNFWBPQXYSWJZ-JTQLQIEISA-N 433.377 2.976 0 1 IFAF Cn1nc(C[C@@H](CC(=O)O)c2ccc3c(c2)OCO3)cc1OCCCNC1=NCCCC1 36269299 MNSHWMCGPFNHKK-KRWDZBQOSA-N 442.516 2.891 0 1 IFAF CCCS(=O)(=O)N1CCC(CNC(=O)c2ccccc2)(c2cccc(OC)n2)CC1 40878444 QDRUIKHXUKSSIB-UHFFFAOYSA-N 431.558 2.594 0 1 IFAF O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4cnc(NC5CCCC5)nc4)n3)cc21 71340545 PAKKBWJNHBQVIH-UHFFFAOYSA-N 444.543 2.648 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccccc3F)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95711597 HBFMRNNRINOYOM-PZPWOCDFSA-N 429.492 2.586 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)Nc3ccccc3)[C@H]2N1C(=O)CC1CC1 95881048 LBONTWVGIVESGP-NRKMBXEVSA-N 447.535 2.810 0 1 IFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1)Nc1ccc(Cl)cc1 95907520 ZIIDAXHAJQDRGN-GUDVDZBRSA-N 432.908 2.585 0 1 IFAF COc1ccc(OC)c(S(=O)(=O)N(Cc2c(F)cccc2F)[C@@H]2CCN(C#N)C2)c1 139037048 WBDLWYWLKXWHEH-CQSZACIVSA-N 437.468 2.728 0 1 IFAF CC(C)(C)n1cc2c(n1)C(=O)NC1(CCN(C(=O)c3ccc4ccnc(N)c4c3)CC1)C2 145951710 JOEAUSIVCWMQOT-UHFFFAOYSA-N 432.528 2.729 0 1 IFAF CO[C@]1(c2c(NC(=O)c3nc(-c4ncccc4F)sc3N)cnn2C)CCCCO1 205658225 JMUPBOWTAGWPAZ-LJQANCHMSA-N 432.481 2.912 0 1 IFAF Cc1ccc(-c2noc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)cc1F 221666784 CQNIUVQCNAZHDZ-YWPYICTPSA-N 428.424 2.853 0 1 IFAF COCC1CCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)CC1 261088275 CZGHFDUUBKBTJH-IYARVYRRSA-N 435.594 2.641 0 1 IFAF Cc1ccc2c(n1)c(C(=O)N[C@H]1CCOC[C@@H]1O)cn2Cc1ccc(-c2ccn(C)n2)cc1 653787418 LFFQWOVZSJTNST-GMAHTHKFSA-N 445.523 2.673 0 1 IFAF CC(C)c1cn(CC(=O)Nc2cncc(C(=O)c3cn([C@H](C)CO)c4ccncc34)c2)nn1 1772619416 QVRPXWWYTNBIMF-OAHLLOKOSA-N 447.499 2.569 0 1 IFAF CC1=CC(=O)O[C@@H]1C/C=C(\C)CC[C@@H]1[C@@]2(C)CC[C@@H](O)[C@](C)(CO)[C@@H]2[C@@H](O)C[C@@]1(C)O 59779432 WCXUHQRLXBOHIU-XFOAKOCVSA-N 436.589 2.882 0 1 IFAF COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)c2ccccc12 72177106 ZNZLHKMRPIURHE-SJSRKZJXSA-N 444.911 2.608 0 1 IFAF Nc1ncc(-c2cccc(-c3cn[nH]c3)c2)nc1C(=O)NC1[C@H]2CC3C[C@@H]1CC(O)(C3)C2 84633827 QFSCDERTPOBRFJ-VHUIEBGSSA-N 430.512 2.785 0 1 IFAF Cc1ccccc1-c1ccc([C@@H]2[C@H](CO)N3C(=O)CN(C(=O)c4ccncc4)C[C@@H]23)cc1 95795345 LURUAEVVSCDZBN-LSQMVHIFSA-N 427.504 2.868 0 1 IFAF Cn1c(=O)c(C(=O)NCCCN2CCCC2)c(O)c2ncc(Cc3ccc(F)cc3)cc21 103097785 AVXCXHYUUGRBRI-UHFFFAOYSA-N 438.503 2.585 0 1 IFAF C[C@@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2cccc3ccncc23)no1 221670494 HFNDQXDXAMFAAE-PBFPGSCMSA-N 447.455 2.954 0 1 IFAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3cnc(Cl)[nH]c-3n2)c1 586951177 KDVQGCNVOJWDPO-UHFFFAOYSA-N 428.699 2.828 0 1 IFAF CCn1nccc1C(=O)C[C@@]1(C(=O)OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587755607 BBGQNCBABLHMJW-JEOXALJRSA-N 438.297 2.980 0 1 IFAF COc1ccc(C)cc1C(=O)CCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1 587785652 ARXZWXXTTFCJIA-UHFFFAOYSA-N 443.525 2.716 0 1 IFAF COC(=O)[C@@H](CC(=O)O)c1cc(O)n([C@@H](COc2cc(F)cc(F)c2)N=O)c1OC 587945716 PVVZAIGAMAYIPV-KBPBESRZSA-N 428.344 2.556 0 1 IFAF CC(C)c1nc(C(=O)NC2C[C@@H]3CC[C@H](C2)N3CC2(O)CCOCC2)c2ccccn12 653804993 LMIOVOPCOGZNSH-YQQQUEKLSA-N 426.561 2.724 0 1 IFAF Cc1cc(N2CC[C@@H](NC(=O)c3ccc(-n4cnnc4)cc3Cl)C2)c2onc(N)c2c1 1772571054 XEHBDKLRIDKSJX-CYBMUJFWSA-N 437.891 2.961 0 1 IFAF O=C1COc2ccc(-c3nc4ccc(N5CCC[C@@H](C(=O)N6CCCC6)C5)nc4[nH]3)cc2N1 1772653762 WEJWTYDUDYFJFY-MRXNPFEDSA-N 446.511 2.795 0 1 IFAF COc1cc(CCC(=O)C[C@@H](OC(C)=O)[C@H](O)Cc2ccc(O)c(OC)c2)ccc1O 2356362120 ATXLJCIFXHBJMJ-NFBKMPQASA-N 432.469 2.542 0 1 IFAF Cc1ccc(NC2=N[C@@H]3[C@H](O)[C@H](O)C[C@H](C(=O)N(C)Cc4ccccc4)[C@H]3S2)cc1 2356848924 PJUYAJUSVKTDCC-SRHPJPHMSA-N 425.554 2.647 0 1 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)C1(c2ccccc2)CC1 61926665 GFSLPZYQQIIJQO-FQEVSTJZSA-N 432.929 2.868 0 3 IFAF CN(C[C@@H]1Cc2ccccc2O1)C(=O)CC[C@]1(Cc2ccc3c(c2)OCO3)CCC(=O)N1 14990621 UJTKAEWHGVBBDE-DFBJGRDBSA-N 436.508 2.849 0 1 IFAF CC(C)C[C@H](NC(=O)c1ccco1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)P(=O)(O)O 24985889 WHPKSASOSKNDPY-PKOBYXMFSA-N 447.428 2.768 0 1 IFAF in-vivo CCOC(=O)CN(Cc1cc2c(cc1Cl)OCO2)[C@H](Cc1ccc(O)cc1)C(=O)O 27637247 YSQNFUZYFQIYNK-QGZVFWFLSA-N 435.860 2.835 0 1 IFAF CN1CCN(c2nccc3cc4c(cc23)N(C(=O)c2cnn(C)c2C(F)(F)F)CC4)CC1 28525705 RCRXGUGILVHSPG-UHFFFAOYSA-N 444.461 2.942 0 1 IFAF O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CCN2CC[C@H](O)C2)c1 64540006 DZPCZIBGZIYEKK-QFIPXVFZSA-N 430.508 2.833 0 1 IFAF Cn1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3[C@@H](C(=O)NC4CC4)[C@@H]4C=C[C@H]3C4)n2)cn1 84707327 CIXLLNNDLZVHIJ-LZJQFABFSA-N 433.438 2.854 0 1 IFAF O=C(c1ccc2c(c1)OCO2)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)C1CCCC1 95864438 WEVUZDJZHPQUAH-NFBKMPQASA-N 448.519 2.787 0 1 IFAF Cn1c(-c2cn(CCP(=O)(O)O)nn2)nc(-c2ccc(F)cc2)c1-c1ccncc1 103258499 UKYZLGZCUOZPGI-UHFFFAOYSA-N 428.364 2.724 0 1 IFAF O=C(Nc1ccc(C(F)(F)F)cn1)N1CC=C(c2ncc([C@H](O)CO)cc2F)CC1 141055180 CQUXWNVXPMQQGE-OAHLLOKOSA-N 426.370 2.981 0 1 IFAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1(O)CCCC1 147573376 DKNAYNJDTLBNCH-BGYRXZFFSA-N 443.588 2.908 0 1 IFAF COc1ccc(S(=O)(=O)N[C@@H](c2nc3cccc(OC(F)(F)F)c3[nH]2)[C@H](C)O)cc1 586936152 HMXFOTBLSGTDAD-ZUZCIYMTSA-N 445.419 2.871 0 1 IFAF COc1cc(Br)c([C@@H](N)c2nc3ccc(S(C)(=O)=O)cc3[nH]2)cc1OC 586974130 BPIBEIVOFXGFPN-MRXNPFEDSA-N 440.319 2.794 0 1 IFAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cc(N)ncc4[nH]2)cn3C2CC2)CC1 587172372 GXTOYPCHMIRKAO-UHFFFAOYSA-N 447.518 3.138 0 1 IFAF COc1cccc(-c2ccc([C@H]3c4[nH]cnc4C[C@H]4C(=O)N5CCC[C@H]5C(=O)N43)s2)c1 963218455 SLCFVMAPIBQCOA-FIKGOQFSSA-N 434.521 2.994 0 1 IFAF CC[C@@H](N[C@H](C)CC(=O)NCCO)c1ccc(Cl)c(C(=O)c2ccc(N)nc2)c1F 1772627727 NYWZYWQVRAKWGX-MLGOLLRUSA-N 436.915 2.615 0 1 IFAF COc1cc(OC)c([C@@H]2COc3c(ccc4c3[C@@H](O)[C@@H](O)C(C)(C)O4)C2=O)cc1OC 2356452546 UEXMDRWEQGYGLV-VYALMSHHSA-N 430.453 2.637 0 1 IFAF O=C(NCc1cccnc1)c1cc([C@H]2CCCN(S(=O)(=O)c3cccs3)C2)on1 61898258 HMFHXSXCMBCRDK-HNNXBMFYSA-N 432.527 2.629 0 3 IFAF O=C(Nc1ccc2c(c1)OCCO2)[C@H]1c2ccccc2OCC(=O)N1Cc1cccnc1 199206645 RXYQWEIKJGYLMA-HSZRJFAPSA-N 431.448 2.954 0 3 IFAF Nc1ccccc1CNC(=O)[C@H]1C[C@@H](OCC2CCCCC2)CN1C(=O)c1cnccn1 791279 MZBYPOYIYKDFMK-DENIHFKCSA-N 437.544 2.555 0 1 IFAF CC1(C)c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F 3962167 LUMJCBDYZFHCSE-SNVBAGLBSA-N 435.372 2.752 0 1 IFAF COc1ccccc1N1CCN(CCCCCCn2nc(-n3ccnc3)ccc2=O)CC1 13475442 CNLNDWDYGMPWTL-UHFFFAOYSA-N 436.560 2.820 0 1 IFAF O=C(N[C@@H]1CCCCNC1=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085231 UDXVLXLJQSAPSD-CTNGQTDRSA-N 446.507 2.884 0 1 IFAF COc1cc(N(C)CCO)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C 114231246 RSYDNACOROMVHV-UHFFFAOYSA-N 440.548 2.773 0 1 IFAF CC(C)(O)[C@H](F)CNC(=O)c1cnc(-n2ncc3cc(Cl)cnc32)cc1NC1CC1 1772621471 YOLDTJNXSDIICE-MRXNPFEDSA-N 432.887 2.882 0 1 IFAF CN1CCC(NC(=O)c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)n4C)cc2)CC1 1857554963 BORKXZVLYZPHLE-UHFFFAOYSA-N 449.559 2.813 0 1 IFAF CC(=CCOc1ccc(CCNC(=O)c2ccccc2)cc1)[C@H](O)C[C@H](O)C(C)(C)O 2356727363 GDCAKUNBXRNADM-PKTZIBPZSA-N 427.541 2.867 0 1 IFAF COc1ccc(NC(=O)N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3Nc2nccc(C(C)(C)C)n2)cc1 2356814287 BZNIELIGVURUHJ-RWQQGDIJSA-N 427.505 2.551 0 1 IFAF CC(=O)OC[C@@H]1O[C@@]23Oc4cccc(O)c4[C@@](O)(c4c(O)cc(C)c(c42)OC1(C)C)[C@@H]3C 2356844318 NTLDKJCPDFLPTP-DYKGIUPPSA-N 442.464 2.956 0 1 IFAF COc1ccc(-c2coc3cc(OC[C@H](O)CN4CCOCC4)ccc3c2=O)cc1OC 49052077 VISBHTIPWUVXBX-QGZVFWFLSA-N 441.480 2.549 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@@H]1C 95690013 OTCOGNWSMBTRMR-DMPWYTOCSA-N 445.560 2.778 0 1 IFAF Cn1cnc(S(=O)(=O)N2CC[C@H]3[C@@H](CO)Nc4ccc(-c5ccccc5F)cc4[C@H]32)c1 95878543 AKMISJBCVNRJRC-AQKFKSFVSA-N 442.516 2.765 0 1 IFAF CC(=O)[C@@H]1CCCN(S(=O)(=O)C[C@H]2CC[C@H](N(C)c3ncnc4[nH]ccc34)CC2)C1 169700305 VULMVMCGBKDBBD-KURKYZTESA-N 433.578 2.584 0 1 IFAF CC(=O)Nc1ccc([C@@H]2C(C(N)=O)=C(C)N=C3N=C(SCc4ccccc4)NN32)cc1 473135991 MKLHCSCEWOTUQC-LJQANCHMSA-N 434.525 2.925 0 1 IFAF O=S(=O)(c1ccc2nc([C@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1)N1CCOCC1 587040657 IPTFCYKIIOOOPN-UXHICEINSA-N 444.582 2.530 0 1 IFAF N=c1[nH]cc2nc([C@H](CC(=O)OCc3ccccc3)NC(=O)OCc3ccccc3)nc-2[nH]1 587204703 RLJWCGUMPSYSNC-KRWDZBQOSA-N 446.467 2.818 0 1 IFAF N=C1NC(=N)N(OCCCOc2ccccc2Br)C2(CCSCC2)N1 1772596686 GLIHPOHCZUKWOW-UHFFFAOYSA-N 428.356 2.737 0 1 IFAF Cc1c(C(=O)N2CC[C@H](C(F)(F)F)C3(CCC3)C2)cnn1-c1nc(=O)c2cccn2[nH]1 1857577648 JFBSOUNBKKCWJY-HNNXBMFYSA-N 434.422 2.711 0 1 IFAF O=S(=O)(NCc1ccc2c(c1)nc(O)n2-c1cc(Cl)c(O)cc1O)c1cccnc1 1857596720 CHDWYHGKXIQKTM-UHFFFAOYSA-N 446.872 2.669 0 1 IFAF COc1ccc(N(C(=O)NCCCn2cncc2C)C2CCN(C(C)=O)CC2)cc1OC 1857604830 VQDKHELEMLLMGG-UHFFFAOYSA-N 443.548 2.826 0 1 IFAF NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3c(=O)oc4ccccc4c3s2)CC1 9841519 XSGKSPZDYDTRCU-UHFFFAOYSA-N 439.537 2.954 0 1 IFAF COc1cc(C(=O)c2cn(-c3cc(OC)c(OC)c(OC)c3)nn2)cc(OC)c1OC 66259251 GYLBSEIREZLTTD-UHFFFAOYSA-N 429.429 2.550 0 1 IFAF O=C(OCc1ccc(N2C(=O)CNC[C@@H]2C(=O)NCc2ccccc2)cc1)c1ccccc1 82150951 VGFDQNBTXOZDTJ-HSZRJFAPSA-N 443.503 2.665 0 1 IFAF NC(=O)c1ccn(-c2cccc(OC(=O)NCCOCCOc3ccc(F)cc3)c2)c1 95556041 NCBPCGWCZOPCPU-UHFFFAOYSA-N 427.432 2.899 0 1 IFAF Ic1ccc(CN[C@@H]2[C@@H]3[C@@H]4[C@H]5C[C@@H]3[C@@H]3[C@H]5[C@H]([C@@H]23)C42OCCO2)cc1 101263641 RWAPBWHKJIEQJV-YFSMOWGYSA-N 435.305 2.880 0 1 IFAF Cn1cc(S(=O)(=O)NCCOc2cccc([C@@H](CN)Cc3ccc(Cl)cc3)c2)cn1 114259127 QKQRCZOFDCTJEI-GOSISDBHSA-N 448.976 2.716 0 1 IFAF CC(C)C[C@H](NC(=O)Nc1cc(Cc2n[nH]c(=O)c3c2CCCC3)ccc1F)C(=O)O 149193918 WVAZYQUKSAKTPT-IBGZPJMESA-N 430.480 2.999 0 1 IFAF O=C(Nc1ccc(C2=CCN(C(=O)[C@H]3COCCO3)CC2)cn1)N1Cc2ccccc2C1 166323785 RAVCKZNERSOPRG-OAQYLSRUSA-N 434.496 2.660 0 1 IFAF Cc1cc(-c2noc([C@@H](C)Nc3nccc(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)ccc1F 221669412 DBIUWIKBQRDZEO-LALPHHSUSA-N 428.424 2.853 0 1 IFAF CC(C)C1=C2[C@@H]3CC=C(CO)[C@@H]4O[C@H]5[C@@H](O)[C@@H](O)CO[C@@H]5O[C@@H]4[C@]3(C)CC[C@@]2(C)CC1 257407073 DMPGFSQMXITJPT-ARBWRILASA-N 434.573 2.709 0 1 IFAF endogenous,in-man CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)c2cccnc2SC)C1 299882309 PLOPBYHIYXNVQI-NXWXRZEISA-N 435.590 2.623 0 1 IFAF COC(=O)Cc1cc(OC)n(-c2nc(S)ncc2C(=O)Nc2cccc(F)c2)c1OC 587944494 CZYVITMUTKWRHJ-UHFFFAOYSA-N 446.460 2.680 0 1 IFAF O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2[nH]1 587971018 QOLNSZJLAKUSIK-QDMKHBRRSA-N 435.845 2.516 0 1 IFAF COC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnc4[nH]cc(C5CCOCC5)c34)CC2)CC1 1772611639 LGTYBAXSDYHKJV-IYARVYRRSA-N 442.564 2.959 0 1 IFAF OCC1CCN(c2nc(O)c(-c3nc4ccccc4s3)c(N[C@@H]3CCCNC3)n2)CC1 1772631443 AOMANEVURUTZFH-OAHLLOKOSA-N 440.573 2.832 0 1 IFAF Cc1ccc(-c2cn(Cc3ccc(F)cc3F)nn2)cc1C(=O)NCCN1CCOCC1 1857575447 RTAAVHZJONZWOE-UHFFFAOYSA-N 441.482 2.642 0 1 IFAF CCCCN(CC)CCNC(=O)CN1C(=O)CSc2c1c(C)nn2-c1ccccc1 6917388 FYSFKRMWAYJOAG-UHFFFAOYSA-N 429.590 2.858 0 1 IFAF CC[C@H]1C(=O)NCCN1Cc1ccc2c(c1)CN(Cc1cccc(OC)c1OC)CCO2 12022882 KFOGWBOIUGXXBV-NRFANRHFSA-N 439.556 2.809 0 1 IFAF CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCCO)C(=O)[C@@](C)(c1ccccc1)O2 64453912 DUQIAFSRNOQZQX-XMMPIXPASA-N 433.512 2.894 0 1 IFAF CCOc1ccccc1-c1nc(C(=O)N2CCC[C@H](C(=O)N3CCCNCC3)C2)cs1 82075888 UZXJPDMCCVVPSD-KRWDZBQOSA-N 442.585 2.883 0 1 IFAF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(-c4cccc(F)c4)cc3)[C@H]2C1 95662563 IWWWZDOKZYPUGF-PLXFJCCSSA-N 445.494 2.628 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)CC2CC2)C[C@H]1C 95688180 WSRPYHZBDDQXRH-ZMPRRUGASA-N 445.560 2.778 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@@H]1C 95709608 LXGUOIMVZHDGFR-PNLZDCPESA-N 446.569 2.601 0 1 IFAF C[C@H]1CN([C@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@@H]1CN(C)C 95847709 IPVHPKGMMKHKHQ-GSHUGGBRSA-N 431.577 2.987 0 1 IFAF COC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCc1ccccc1 95879420 URARFGRBESSCHG-VLYJIQRVSA-N 444.531 2.895 0 1 IFAF O=C([C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2Cc1cccc(Cl)c1)N1CCCCC1 95879927 BSGOXIGVLLIVBB-SQMBMXPBSA-N 441.959 2.678 0 1 IFAF CC(C)C[C@@H](C(=O)OC(C)C)S(=O)(=O)c1ncn(C(=O)N(C)C2CCCCC2)n1 103176625 GIBIVAMLJSZRFI-INIZCTEOSA-N 428.555 2.651 0 1 IFAF CCNC(=O)Nc1nc2cc(-c3cnc([C@H](O)CO)nc3)cc(-c3ccccn3)c2s1 144674168 QSXYKSGQLYNUAX-QGZVFWFLSA-N 436.497 2.982 0 1 IFAF CCN1C(=O)[C@@H]2[C@@H](c3ccc(-c4c(C)noc4C)cc3)N(CC)[C@@](C)(C(=O)O)[C@@H]2C1=O 299821577 LACNPMHTNKNMLJ-PABYOWBDSA-N 425.485 2.799 0 1 IFAF CCN(CC)S(=O)(=O)c1cccc(-c2nc3ccc(S(=O)(=O)N(C)C)cc3[nH]2)c1 586931164 XFNLCZDDRKSNOV-UHFFFAOYSA-N 436.559 2.511 0 1 IFAF COC(=O)C(=O)C[C@@]1(c2cnn(-c3ccccc3)c2C)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587429782 ASTYTFFLGNFDTI-IQGLISFBSA-N 446.459 2.964 0 1 IFAF CCCc1c(O)ccc2c1O[C@](C)(c1ccc(S(=O)(=O)N(C)CC(=O)O)cc1)CC2=O 587487421 OBALCHPLJPDMPN-QFIPXVFZSA-N 447.509 2.930 0 1 IFAF NS(=O)(=O)Oc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1Br 1911574721 UFDMJQYKZQKYGS-UHFFFAOYSA-N 429.336 2.730 0 1 IFAF CC(=O)OC[C@]1(CCO)CC[C@]2(O1)[C@H](C)CC[C@H]1[C@]2(C)CC[C@H](OC(C)=O)[C@@]1(C)CO 2356725635 IARLCBWNSASOPX-WOQXPHFTSA-N 440.577 2.996 0 1 IFAF COc1cc([C@H](O)[C@H]2C(=O)OC[C@@H]2Cc2cc(OC)c3c(c2)OCO3)cc(OC)c1OC 14676604 OAOSUAXPARQSHL-GKCIPKSASA-N 446.452 2.515 0 1 IFAF biogenic COc1ccc(S(=O)(=O)N2C[C@H]3C[C@@H](C2)c2ccc(-c4cccnc4)c(=O)n2C3)cc1 25429870 RFVBNMHZLSBDRC-AEFFLSMTSA-N 437.521 2.727 0 1 IFAF biogenic OC[C@H]1O[C@@H](c2ccc3c(c2)Cc2ccc(cc2)OCCCCCCC3)[C@H](O)[C@@H](O)[C@@H]1O 71341217 YKHRSVIIDZBCNT-RTJMFUJLSA-N 442.552 2.678 0 1 IFAF COc1cc2nc(NCCCN3CCCC3=O)nc(NC[C@@H]3CCCO3)c2cc1OC 82119691 CTOBSTKCZTYXEM-HNNXBMFYSA-N 429.521 2.662 0 1 IFAF CCN(CC)C(=O)[C@@H]1CCCN(c2nc(NC[C@@H](C)O)c3cc(OC)c(OC)cc3n2)C1 82129584 XWHDOXVXKMVPIJ-HZPDHXFCSA-N 445.564 2.525 0 1 IFAF Cc1cc(N2C[C@@H]3CCN(C(=O)c4ccccc4-n4nccn4)C[C@@H]32)nc(C(F)(F)F)n1 145617336 XVYQCSDBLWBGHX-YOEHRIQHSA-N 443.433 2.735 0 1 IFAF CN(C)CCN1C(=O)[C@H](CCCN2CCN(c3ccccc3)CC2)C(=O)c2ccccc21 169319120 NTEWZTVLHAOXJE-HSZRJFAPSA-N 434.584 2.996 0 1 IFAF Cc1cc(CN2CCC[C@H](O)C2)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O 169711445 ZYEUGCBFCJKHOT-QFIPXVFZSA-N 447.535 2.970 0 1 IFAF CC(=O)N1CCC(CN(C)C(=O)c2ccc(S(=O)(=O)Nc3ccccc3)cc2)CC1 299823575 RBJHDGSFXKINKF-UHFFFAOYSA-N 429.542 2.818 0 1 IFAF CC[C@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@@H]1c1ccc(OC)c(OC)c1OC 299880440 MGYXAEUBVAPRHV-ZAAXVRCTSA-N 428.485 2.691 0 1 IFAF NC(=O)C1CCN(c2nc(-c3ccccn3)nc3c2CN(Cc2ccccc2)CC3)CC1 653791391 QXYYYFOCWWWMNZ-UHFFFAOYSA-N 428.540 2.799 0 1 IFAF COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@]13N[C@@H](C(=O)O)Cc1ccc(Cl)c(C(F)(F)F)c13)N2C 963173516 LOGSNWMNOAAJAH-NRTNEDNRSA-N 446.853 2.809 0 1 IFAF NC(=O)c1cc(Cl)c2c(Cl)c(I)n([C@H]3CCCNC3)c2n1 1772623517 DTJDHZDARQGLCW-LURJTMIESA-N 439.084 2.971 0 1 IFAF CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)N4CCNCC4)cc3)nc1-2 1857654314 YEMGOFCJLZMASF-UHFFFAOYSA-N 433.541 2.543 0 1 IFAF C[C@@H](C1CC1)N(Cc1ccccc1)C(=O)CN1C(=O)N[C@@]2(CCc3cc(CO)ccc32)C1=O 1857744428 VYYXMRNGLDORDI-MRDQGFSESA-N 447.535 2.700 0 1 IFAF COc1ccccc1N1CCN(C[C@H]2CN3CC[C@H]2C[C@H]3CNC(=O)c2ccco2)CC1 2356286443 VOAFTZOYAPMSKC-ACRUOGEOSA-N 438.572 2.551 0 1 IFAF C[C@@H]1CC(=O)N(CC(=O)Nc2ccc(Br)cc2)c2ccccc2S1(=O)=O 8931789 PKLFUUMKAXSEMU-GFCCVEGCSA-N 437.315 2.987 0 3 IFAF CO[C@@H]1COC(=O)C/C=C\[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C\[C@H]1C 8035588 GWRLQYXJWRPPCU-ZGWRGFPQSA-N 443.540 2.994 0 1 IFAF Nc1cc(-n2nnnc2C(=O)Nc2ccc(C(=O)N3CCCC3)cc2F)ccc1Cl 12355116 JDAZRFZGWTVXFQ-UHFFFAOYSA-N 429.843 2.525 0 1 IFAF O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1 13579372 GKIQZNZPTBCQET-UHFFFAOYSA-N 433.846 2.812 0 1 IFAF COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)N)c2=O)c1F 13580572 UUYVCIJKZWTODH-GFCCVEGCSA-N 433.430 2.807 0 1 IFAF CN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O[C@](CCc2ccccc2)(C(=O)NC(C)(C)C)C1=O 49864899 QWUINVFAVBJHBF-HJPURHCSSA-N 432.517 2.634 0 1 IFAF O=C(O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@H]2N1Cc1ccccc1F 95881642 CTVHZJUSZJAUDM-PJIZGREPSA-N 434.467 2.903 0 1 IFAF Cc1ccccc1S(=O)(=O)N1C[C@H]2[C@@H](c3ccccc31)[C@H](CO)N2C(=O)CC1CC1 95894009 IEBRQIRGRHFYDZ-SXWKCWPCSA-N 426.538 2.659 0 1 IFAF N[C@H](C(=O)N1CCC[C@@H]1C(=O)NC[C@H]1CC[C@H](N)CC1)C(c1ccccc1)c1ccccc1 100803880 SEBIKUOIXHBWMY-SRPRTCBCSA-N 448.611 2.771 0 1 IFAF O=C1CCc2ccc(OCCCCN3CCN(c4cccc5c4OCCO5)CC3)nc2N1 113400151 NENVXZKTDUNSBM-UHFFFAOYSA-N 438.528 2.719 0 1 IFAF Cc1cc(C)n(Cc2ccc(Cn3cc(C(=O)NCc4c(C)cc(N)nc4C)nn3)cc2)n1 114079311 FGZWHKYFVTWNMF-UHFFFAOYSA-N 444.543 2.712 0 1 IFAF Cc1ccncc1-n1c([C@H](C)Nc2nc(N)nc(N)c2C#N)nc2cccc(Cl)c2c1=O 220853579 UAFKEIXHLUCWPA-NSHDSACASA-N 447.890 2.742 0 1 IFAF CCCCNS(=O)(=O)c1ccc2nc(Cc3ccccc3NS(C)(=O)=O)[nH]c2c1 586949271 RXAQTUGAKXFMBZ-UHFFFAOYSA-N 436.559 2.604 0 1 IFAF O=S(=O)(c1ccc2nc([C@@H]3CS[C@@H](Cc4ccccc4)N3)[nH]c2c1)N1CCOCC1 587040656 IPTFCYKIIOOOPN-PMACEKPBSA-N 444.582 2.530 0 1 IFAF CC[C@H](C)NC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 13833753 IJIQMZWXUXFIHX-WDSOQIARSA-N 433.549 2.706 0 1 IFAF CC(=O)N1CCn2cc(C3=C(c4cncc5ccoc45)C(=O)NC3=O)c3cccc(c32)C1 28136416 RUUPXYQCYGGBFU-UHFFFAOYSA-N 426.432 2.712 0 1 IFAF CC(=O)NCC(=O)N1CCC(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)CC1 28896591 JDOKMDILBRSOLL-UHFFFAOYSA-N 426.908 2.817 0 1 IFAF O=C(CCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)N1CCN(c2cccc(Cl)c2)CC1 36064683 FQOJIHDEKCCMLE-LPTDTENNSA-N 427.932 2.576 0 1 IFAF CNc1nc(C)nc(N2CCC(C(=O)NCc3ccc(F)cc3C(F)(F)F)CC2)n1 59255390 VOMILUPVYJHBMC-UHFFFAOYSA-N 426.418 2.912 0 1 IFAF C[C@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC1CCCC1)c1ccccc1 95881120 FBTWKQIUYZQJKL-DDNPLQQISA-N 435.568 2.880 0 1 IFAF Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1 95906459 BUIUPYUCSUAFEB-KSZLIROESA-N 449.483 2.672 0 1 IFAF NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)c1ccccc1-n1ccc(-c2ccccc2)n1 114056196 SAVDSJMRFHZDPY-JOCHJYFZSA-N 438.487 2.935 0 1 IFAF CCn1cc(-c2cc(C(N)=O)nc3cc(CN4CCO[C@H](C(F)(F)F)C4)ccc23)cn1 205643507 DUGBGRLDXKPEPF-IBGZPJMESA-N 433.434 2.980 0 1 IFAF CS(=O)(=O)c1ccc(-c2cnc3ncc(-c4cccc(S(C)(=O)=O)c4)cn23)cc1 473159433 XHZHABDZFULLSK-UHFFFAOYSA-N 427.507 2.870 0 1 IFAF COc1cc2c3c(c1)O[C@@](CS(C)(=O)=O)(c1cncc(Br)c1)[C@@H](C2)C3=O 587450096 RPDVOIAIMAWXHA-KSSFIOAISA-N 438.299 2.540 0 1 IFAF CC[C@H](C)OC(=O)C1=C(C)CS[C@@H]2[C@H](NC(=O)CCc3ccc(OC)cc3)C(=O)N12 1857557342 VFDXDCTVNFIPOP-FIKMYACPSA-N 432.542 2.643 0 1 IFAF CN1CC[C@@H](N=c2[nH]c(-c3cccc(C(F)(F)F)n3)nc(=N[C@@H]3CCC(F)(F)C3)[nH]2)C1 1857653661 FKUYTXAMGGWNHC-VXGBXAGGSA-N 443.424 2.512 0 1 IFAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@@H](CNC(=O)c3ccco3)C=C2C)CC1 2356311387 LXZGXHPCYMWMKB-HBMCJLEFSA-N 429.561 2.945 0 1 IFAF C[C@]12C(=O)C[C@H]3[C@](C)(C1=CC[C@@H]2c1ccoc1)[C@H](O)[C@@H]1OC[C@]2(C)[C@@H](O)C[C@H](O)[C@@]3(C)[C@@H]12 2356638653 MWPUYUVXTZFYJY-OHRJTNNVSA-N 442.552 2.823 0 1 IFAF O=C(NCc1ccccc1)c1cc([C@H]2COCCN2C(=O)c2ccc3c(c2)CCO3)on1 61904906 OXUNEASNOJCLRY-HXUWFJFHSA-N 433.464 2.753 0 3 IFAF CCCNC(=O)c1cc([C@H]2CCCN(S(=O)(=O)c3cccc4cccnc34)C2)on1 61905101 BVWYTRQWPAJYED-INIZCTEOSA-N 428.514 2.931 0 3 IFAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)c(OC)c1 4296552 LJLVMSPGNLCIRM-CTNGQTDRSA-N 448.903 2.574 0 1 IFAF CC(C)[C@@H](CC(=O)O)NC(=O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 13438570 ORZLHZNPLLZPSZ-CABCVRRESA-N 437.345 2.762 0 1 IFAF NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)C1CCN(Cc2ccc3ccccc3c2)CC1 26276216 LKIYBTPZYPMWRF-XMMPIXPASA-N 443.547 2.834 0 1 IFAF CC(C)CCn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(CC(C)C)c1=O 28236274 JXMNUSHGVIUZOA-UHFFFAOYSA-N 434.518 2.502 0 1 IFAF COc1ccc(NC(=O)N2CCN(c3ccccc3F)CC2)cc1N1CCN(C)CC1 28526154 PGAUZNVGTNAJSV-UHFFFAOYSA-N 427.524 2.940 0 1 IFAF Cc1[nH]c(C(=O)NC2CCN(c3cc(C(N)=O)cc(Cl)n3)CC2)cc1Br 73196279 VGWPPOZAIBGCIA-UHFFFAOYSA-N 440.729 2.632 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@@H]1CC[C@@H](CC(=O)N3CCCCC3)O[C@@H]1CO2 95888439 DEUDVIDKDIWUGK-FBBABVLZSA-N 443.544 2.818 0 1 IFAF CCN(C)C(=O)N1CCN(C(=S)SCc2cn(Cc3ccccc3F)nn2)CC1 96927814 OLAXMPDLGPIFDW-UHFFFAOYSA-N 436.582 2.673 0 1 IFAF C[C@@H]1C=NC(S(=O)(=O)N2CC[C@@H]3[C@H]2c2cc(-c4ccccc4)ccc2N(C)[C@H]3CO)=N1 100135210 OLMQAPDSBWDGEP-VPPRVIDZSA-N 438.553 2.686 0 1 IFAF O=C1NC(=O)/C(=C/c2cnn3c(NC4CC4)nc(Oc4cc(Cl)cc(Cl)c4)nc23)N1 205050702 RKPCQCTYWPQCOZ-DXNYSGJVSA-N 446.254 2.978 0 1 IFAF CCC1(CC)C[C@@H]1CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cccnc21 210844860 RJUXHXMDXAKHFG-RWQQGDIJSA-N 437.544 2.566 0 1 IFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc3ccn(C)c3c2)no1 221680516 HGCRGOJZYKVSGJ-OGHNNQOOSA-N 449.471 2.897 0 1 IFAF Cc1cc(Br)cc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12 586941266 ITUYWXNZMJHCNC-UHFFFAOYSA-N 438.303 2.884 0 1 IFAF COCCCNC(=O)C1=C(N)Oc2ccccc2[C@@]12c1c(F)cccc1C[C@H]1CCCN12 963110877 VYBRLAUUJYSRLF-CRICUBBOSA-N 437.515 2.805 0 1 IFAF CCOC(=O)[C@H](C(C)=O)[C@H](C(=O)OCC)[C@@]1(C)NCCc2c(OC)ccc(Cl)c21 963269251 HDPZQNNWKOQNHQ-BLIXFSHQSA-N 425.909 2.657 0 1 IFAF COc1ccc(S(=O)(=O)N2C[C@H]3ON=C(c4c(F)cccc4Cl)[C@@H]3C2)cc1OC 206023673 SGGJKRBJSPIAJJ-SJKOYZFVSA-N 440.880 2.920 0 3 IFAF Cc1cnc(NC[C@@H](C)c2ccccc2)c(=O)n1CC(=O)NCc1ccc2[nH]cnc2c1 13818854 KFINWBRPBCKOHE-MRXNPFEDSA-N 430.512 2.960 0 1 IFAF COC(=O)/C(=C/Cn1c(-c2ccccc2)ncc(NC(=O)OCc2ccccc2)c1=O)CO 27102618 LIRKKNJPAWDJLB-XDHOZWIPSA-N 449.463 2.751 0 1 IFAF CCOC(=O)c1cnc(-c2cccc(Br)c2)nc1NN1C(=O)C=C(C)C1=O 29396299 XOHKOCNFVBVEEY-UHFFFAOYSA-N 431.246 2.725 0 1 IFAF O=C1N[C@H]2CCN(S(=O)(=O)c3ccc4ccccc4c3)[C@H]2C(=O)N1Cc1ccccc1 36368022 UEKSUQZEVGNZMO-LEWJYISDSA-N 435.505 2.723 0 1 IFAF biogenic CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC(C)C)[C@@H](C)CN(C)C2=O 95661992 YTJSEFZMHYRYKH-MAUKXSAKSA-N 433.553 2.735 0 1 IFAF O=S(=O)(N[C@@H]1CCN(Cc2ccc(OCCO)cc2)C1)c1ccc(Cl)c(Cl)c1 95784674 CKSPGRDGTTYFPB-OAHLLOKOSA-N 445.368 2.917 0 1 IFAF O=C1N(CCCCN2CCN(c3ncccn3)CC2)C(=O)C23[C@H]4CC[C@@H](C4)C12[C@@H]1CC[C@@H]3C1 100679460 OSVVGECYSBZWFD-YIQYMMJJSA-N 449.599 2.580 0 1 IFAF Cn1nc(C(=O)Nc2cnn3ccc(N4CCC[C@@H]4c4cccc(F)c4)nc23)ccc1=O 118409283 QMSBXPNETNIYBJ-GOSISDBHSA-N 433.447 2.556 0 1 IFAF CCN1C[C@H](C)N(C(=O)N2Cc3c(NC(=O)c4ccc(F)cn4)n[nH]c3C2(C)C)C[C@@H]1C 142490922 PPAYRRNDFIAIQS-KBPBESRZSA-N 443.527 2.781 0 1 IFAF COCCNc1cc(C(=O)O)nc2c(-c3cccc4[nH]ccc34)nc(N3CCOCC3)nc12 143031127 XOTLBLKTYAFROA-UHFFFAOYSA-N 448.483 2.766 0 1 IFAF CCCCN1C(=O)NC(=O)[C@H](N(CC)Cc2nc3cc(C(F)(F)F)ccc3o2)[C@@H]1N 618015631 XIQPWBJSHAAOLX-HZPDHXFCSA-N 427.427 2.674 0 1 IFAF Cc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccc3c(c2)OCO3)cc1 653844342 ZERFSFSGVNIKRV-UHFFFAOYSA-N 440.496 2.936 0 1 IFAF CCOc1ccc(C[C@H](N)C(=O)N2CCC[C@@H]2C(=O)NC2C3CC4CC(C3)CC2C4)cc1 1857747830 WKOAGKKBEUSPEX-HMEGWOCUSA-N 439.600 2.887 0 1 IFAF CC(=O)OC[C@]12[C@@H](CCC[C@@]1(O)CO)[C@@](C)(CCC1=CCOC1)[C@@H](C)C[C@H]2OC(C)=O 2356651874 GTBTVMOLLHZSHO-JQBCYXRUSA-N 438.561 2.774 0 1 IFAF CCOC(=O)c1sc2nc(CC(=O)OC)nc(N(C)CCc3ccccn3)c2c1C 2477341 PGKAARLNTVQLAX-UHFFFAOYSA-N 428.514 2.966 0 3 IFAF CC(=O)Nc1ccc(NC(=O)[C@H](NS(=O)(=O)c2cccc3nsnc23)C(C)C)cc1 15935279 QCUWHBKFEHKZTN-QGZVFWFLSA-N 447.542 2.591 0 3 IFAF COc1cc([C@H]2c3cc(OC)c(OC)c(O)c3C(=O)[C@H]3CCC(=O)N23)cc(OC)c1OC 1654655 RLOKLHMSZGDOPT-YJYMSZOUSA-N 443.452 2.712 0 1 IFAF COC(=O)[C@@H]1CSCc2c(O)cc(OC)c(C)c2C(=O)OCCCCC(=S)N1 3823774 CBVTUGDRZQEVMK-ZDUSSCGKSA-N 427.544 2.742 0 1 IFAF CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc3c(c2)OCO3)n(CC)c1=O 4199926 AOUMHQCAXWEBTH-UHFFFAOYSA-N 439.516 2.921 0 1 IFAF CCOP(=O)(OCC)[C@H](Cc1cn(S(=O)(=O)c2ccc(C)cc2)cn1)C(=O)O 17254047 PGDDNJRQZUMHIS-MRXNPFEDSA-N 430.419 2.690 0 1 IFAF CN(C)c1ccc2ncnc(N3CCN(C(=O)[C@H](N)Cc4ccc(Cl)cc4)CC3)c2c1 64548791 YBVYGYMUOBEMHX-HXUWFJFHSA-N 438.963 2.568 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)C3CCCCC3)cc2C1=O 95834459 IPVHPKGMMKHKHQ-HYFFOGBASA-N 431.577 2.987 0 1 IFAF CCN1[C@@H]2c3ccc(-c4ccncc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)Nc1ccccc1 95881446 OPFBOJMKCVWWQL-KZKAQZJJSA-N 430.508 2.533 0 1 IFAF COc1cccc([C@H](C)Nc2cc(NC3CC3)n3ncc(/C=C4\NC(=O)NC4=O)c3n2)c1 205042425 QYOSCJPTQJTYSD-CHROMADKSA-N 433.472 2.666 0 1 IFAF COC(=O)[C@@]1(C)CCC[C@]2(C)[C@H]3CC/C(=C\C(=O)OCCN(C)C)[C@H](C)[C@H]3C(=O)[C@@H](O)[C@H]12 238778161 DFDLSTQZQLKKOB-XMTNQYKUSA-N 449.588 2.609 0 1 IFAF O=C(CCc1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1nnc(-c2ccncc2)s1 587025488 MYKQUQQURRSJEJ-UHFFFAOYSA-N 449.540 2.880 0 1 IFAF CC[C@H](c1nc2ccc(C(=O)OC)nc2[nH]1)n1cc(I)c(C)n1 587184063 CHUGZWLNVYPQJF-GFCCVEGCSA-N 425.230 2.853 0 1 IFAF CCOc1cc(-n2c(O)cc([C@H](CC(=O)O)C(=O)OC)c2OC)c(Cl)cc1C(=O)O 587939689 DTYLPRXMSFPBSI-JTQLQIEISA-N 441.820 2.673 0 1 IFAF C[C@H](Oc1cc(-c2cc(N3C[C@@H]4C[C@H]3CO4)nc(C3CC3)n2)cnc1N)c1ccn(C)n1 653752991 YSCXUJRCRMNCCK-JQFCIGGWSA-N 433.516 2.849 0 1 IFAF CC(=O)OCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1 1857598732 XMVRIQFKEVJZEP-UHFFFAOYSA-N 442.946 2.822 0 1 IFAF Cc1nsc(N2C[C@@H]3CC[C@H](C2)[C@H]3N=c2nc3c(OC(F)(F)F)cccn3[nH]2)n1 1911578892 YHAMQGANHLKCMN-PTEHBNRSSA-N 425.440 2.537 0 1 IFAF COC(=O)[C@@H]1C[C@@]23CCCN4CC[C@]5(c6ccc(O)c(OC)c6N(C(=O)OC)[C@@]15CC2)[C@H]43 2356631992 UTIOUQOTYHBCTG-XAHIDURMSA-N 442.512 2.805 0 1 IFAF CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCNCCCCCCN 3992339 QVOGBBWMRBXMPM-QFIPXVFZSA-N 434.625 2.615 0 1 IFAF COc1cc([C@@H]2c3cc4c(c(OC)c3C[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC 14638391 BFKORKXLSJUYSS-QQGDVQBRSA-N 428.437 2.927 0 1 IFAF biogenic COc1ccc(C(F)(F)F)cc1NS(=O)(=O)c1ccc(OC)c(N2CCNCC2)c1 27650763 JPKPKKWPHXOPGD-UHFFFAOYSA-N 445.463 2.933 0 1 IFAF O=C1[C@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)CC12Cc1ccccc1C2 36221788 WLGQGKOZUDOESI-WPFDQAMCSA-N 443.543 2.921 0 1 IFAF CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)NCc3ccco3)[C@H](O)CC[C@H]2[C@]1(C)CO 43553730 OLGXDPIBBDCXBO-FXSVLNLJSA-N 436.549 2.586 0 1 IFAF biogenic Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCN(C[C@@H]3CCCO3)CC2)cc1 58590564 KMTSJTZWICQBLS-GOTSBHOMSA-N 436.535 2.747 0 1 IFAF C[C@@H]1NC(c2cccc(S(N)(=O)=O)c2)=N[C@@]1(c1ccc(F)cc1)c1ccc(F)nc1 71294624 IOBCMPGEWQZLKB-ZSEKCTLFSA-N 428.464 2.689 0 1 IFAF CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@@](C)(CCO)OC3)cc1 71318696 KTDFILJQDSUXIQ-NPMXOYFQSA-N 441.532 2.638 0 1 IFAF COCCCc1nn(CC(F)(F)F)c2[nH]c(=O)c3c(c12)CCN(C(=O)c1ccco1)C3 82196003 USYHCJYVPHZKHY-UHFFFAOYSA-N 438.406 2.657 0 1 IFAF C[C@@H]1Cn2c(c(NCc3cccc(OC(F)(F)F)c3)c(=O)n(Cc3ccncc3)c2=O)N1 82207102 QBZSVKJBXFUEQI-CYBMUJFWSA-N 447.417 2.778 0 1 IFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82214512 KOOCZKFKIXSSHN-UEIYQHHISA-N 430.545 2.567 0 1 IFAF CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)CC1CC1)[C@@H](C)CN([C@H](C)CO)C2=O 95849202 YPEUNMUBQKYHPM-CSODHUTKSA-N 446.592 2.778 0 1 IFAF Cc1ccc(-c2ccc([C@H]3[C@H](CO)N4C(=O)CN(C(=O)c5ccncc5)C[C@@H]34)cc2)cc1 95866635 ZIPXEGCNPLTJSK-SONWIMMPSA-N 427.504 2.868 0 1 IFAF COc1ccc(OC)c([C@@H]2C3=C(O)c4ccccc4C3=Nc3c2c(=O)n(C)c(=O)n3C)c1 103870991 AZMKHDGTGWRNGD-QGZVFWFLSA-N 431.448 2.650 0 1 IFAF C[C@@H]1C(=O)NC(=O)[C@]12Cc1cc3ccc(CN4CCC(Cn5ccnc5)CC4)nc3cc1C2 169703623 MRLCCWVCTWOEIB-QUGAMOGWSA-N 443.551 2.721 0 1 IFAF COCCCOc1cc([C@@H](C)N(C(=O)[C@H]2CNCCO2)C2CC2)cc(Cl)c1OC 204329453 PLOOVFGIQXVDOY-AUUYWEPGSA-N 426.941 2.804 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3ncnc(NCC4(O)CC4)c3Cl)C2)cc1 221229248 SHRPYGWDZDNSKH-KBXCAEBGSA-N 445.951 2.922 0 1 IFAF C=CC(=O)Nc1cccc(CN=c2[nH]c(Nc3cnn(CC(C)(C)O)c3)ncc2Cl)c1 473109860 UBIMSTASXLNUJC-UHFFFAOYSA-N 441.923 3.000 0 1 IFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(Br)c(S(N)(=O)=O)c1)[C@@H](C2)C3=O 587447685 CVBDXGRQHODXCE-SGTLLEGYSA-N 438.299 2.768 0 1 IFAF COC(=O)[C@@H]1CC[C@@]2(C[C@H]1C(=O)OC)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1 587596897 XAUYAZLDXZSSMV-RXUDKQLPSA-N 426.421 2.855 0 1 IFAF COc1c(CC(=O)O)c(CC(=O)O)c(OC)n1-c1cccc(-c2cccc(C(=O)O)n2)c1 587938250 RWXKASXRXHZMGX-UHFFFAOYSA-N 440.408 2.509 0 1 IFAF CCS(=O)(=O)Nc1ccc(OC)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c1 1857771419 JTYCVFPHELBGDW-UHFFFAOYSA-N 444.517 2.944 0 1 IFAF O=C(O)c1ccccc1C(=O)N1C[C@H]2C[C@H]1C(=O)N(Cc1ccccn1)c1ccccc1O2 2356302328 RPZVQRYMJIMUES-UTKZUKDTSA-N 443.459 2.989 0 1 IFAF COc1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3Nc2nccc(-c3ccco3)n2)cc1 2356839453 LUOUZNWGLBQACD-VBSBHUPXSA-N 438.440 2.941 0 1 IFAF C[C@@]1(C(=O)NS(=O)(=O)C2CC2)CCCN(C(=O)c2cccnc2Oc2ccccc2)C1 61896048 AFCGOOSMLUFQQR-JOCHJYFZSA-N 443.525 2.725 0 3 IFAF CCCCNC(=O)[C@H]1C[C@@H](OCCCC)CN1C(=O)CNC(=O)OCc1ccccc1 4546589 HGUNKDZIZZNMRS-WOJBJXKFSA-N 433.549 2.615 0 1 IFAF O=C(NCCN1CCCCC1)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=O)[nH]c2c1 28641680 FIJJTIJVCAYUQE-UHFFFAOYSA-N 440.931 2.607 0 1 IFAF COC(=O)[C@@H]1C(CO)=Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 40938550 KKQMQYZIOMFSMC-NHCUHLMSSA-N 428.437 2.752 0 1 IFAF COc1cc2nc(NC[C@@H](O)CO)nc(NCCc3ccc(Cl)cc3)c2cc1OC 82128412 MGGIXHSWZMPCSV-OAHLLOKOSA-N 432.908 2.720 0 1 IFAF C/C=C(\C)C(=O)N1C[C@@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@@H]1CCCC[C@@H]1O 82214510 KOOCZKFKIXSSHN-VFHYTVSLSA-N 430.545 2.567 0 1 IFAF O=C(NC1CCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2CC1CC1 95867016 RMEMMZYCLUDOSQ-VGCGRUFVSA-N 447.579 2.948 0 1 IFAF CC(C)Nc1nc(-c2ccc(N3CCCC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12 115624064 NOVNAOABYJGGMX-UHFFFAOYSA-N 441.557 2.820 0 1 IFAF Cc1cccc(-c2nc(CNc3ccc(C(N)=O)cc3)[nH]c2C2=C[C@@H]3N=CCN[C@@H]3C=C2)n1 169722331 WTBLUKVFCSUYHD-CTNGQTDRSA-N 439.523 2.856 0 1 IFAF O=C(O)C[C@@H]1c2ccc(C(F)(F)F)nc2NCCN1C(=O)Cc1cccc(C(=O)O)c1 299821219 BUUHEMAERBFGQP-CQSZACIVSA-N 437.374 2.811 0 1 IFAF O=C(O)C[C@@H](C(=O)O)c1cc(O)n(-c2nn(COc3ccccc3F)cc2Cl)c1O 587946910 ZGNSHPXURBNJOM-SNVBAGLBSA-N 439.783 2.557 0 1 IFAF CC(C)(C)OC(=O)N1CC2(C1)OC[C@]21c2ccccc2C[C@]2(C3CCC3)C(=O)NC(=O)N21 962674621 VSSYIIHRQVGHJI-ZEQRLZLVSA-N 439.512 2.548 0 1 IFAF CO[C@@]12O[C@@]3(C)CC[C@@H](OC(=O)[C@@H]1[C@@H]1[C@@H]4[C@H](C[C@H]13)C(C)=C[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@@H]14)[C@@H]2C 2356822010 FRBKPPYMYFAFHH-NXNDQAIZSA-N 432.557 2.522 0 1 IFAF Nc1nc(NC[C@H]2CCCN2Cc2c(F)cccc2F)nc2nc(-c3ccco3)nn12 13612483 YRPLILVYSXPQBM-GFCCVEGCSA-N 426.431 2.716 0 1 IFAF CCOC(=O)C[C@H](NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1)c1ccc(F)c(F)c1 26471664 AFBBQHIJHWPGMI-SFHVURJKSA-N 446.454 2.778 0 1 IFAF CS(=O)(=O)Nc1cc([C@@H](O)CN[C@@H](CCCCCO)Cc2ccccc2)ccc1O 26819751 JUHZUCWXDYDXTC-UGKGYDQZSA-N 436.574 2.551 0 1 IFAF O=C(O)CC[C@@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)NN1CCC2(CCCC2)CC1 27215825 WQMHUYOULHZNOK-GOSISDBHSA-N 426.517 2.819 0 1 IFAF CCC1(CC)C(=O)N(C(=O)NCc2ccccc2)[C@H]1Oc1ccc(C[C@H](N)C(=O)O)cc1 27868175 YYMDJUMNYIUJRS-UGKGYDQZSA-N 439.512 2.904 0 1 IFAF CC(=O)Nc1ccc2c(c1)CC[C@H](C(=O)N(C)[C@H](CN1CC[C@H](O)C1)c1ccccc1)O2 28530090 UZNYQBPYWSEMLM-WMTXJRDZSA-N 437.540 2.605 0 1 IFAF Cc1ccc(Cl)cc1CNC(=O)Cn1c(C)cnc(NCCc2ccccn2)c1=O 66079635 DGCSOSQLSURUSC-UHFFFAOYSA-N 425.920 2.880 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(F)c3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95716455 RRAAPCWBFROPFN-LRAJWGHMSA-N 429.492 2.586 0 1 IFAF COc1ccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)c5cccnc5)C[C@H]34)cc2)cc1 95866016 SZPSDRUEQWIWAP-VDKIKQQVSA-N 443.503 2.569 0 1 IFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2cc(F)cc(F)c2)O1)NC1CCCC1 95886904 JOEKHTNVWLEBBB-YSFYHYPLSA-N 438.515 2.523 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95891685 WRKYVIHZIFPYOT-IMFGXOCKSA-N 442.443 2.933 0 1 IFAF O=C(NCCCN1CCOCC1)c1ccc(NC(=O)N2Cc3ccc(F)cc3C2)cc1 167519083 FIDWJMBWNOZBDB-UHFFFAOYSA-N 426.492 2.826 0 1 IFAF O=C1[C@@H]2[C@H]3CCC[C@@H](CC3)[C@H]2C(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1 169303328 PDNABWPQIWNGPL-ZCLUNYJNSA-N 445.995 2.844 0 1 IFAF Cc1cc(-c2cn(CC3CNC3)c(C3CCN(c4ncnc(N)c4C#N)CC3)n2)ccc1F 218700709 FVJQXZUWHGTQIX-UHFFFAOYSA-N 446.534 2.845 0 1 IFAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)[C@@H]1CCCO1 261101062 GHIPMMXQJHAVMI-IPJJNNNSSA-N 429.561 2.781 0 1 IFAF COc1ccc(OC)c(Nc2nccnc2NS(=O)(=O)c2cccc(NC(C)=O)c2)c1 299822218 NCZPVBNAYVUZAA-UHFFFAOYSA-N 443.485 2.997 0 1 IFAF CC[C@H](O)CNC(=O)[C@@H]1C(c2ccccc2)=NO[C@@H]1c1cc(OC)c(OC)cc1[N+](=O)[O-] 299879919 LLQLAEOBQNZAIE-UQIDSAAFSA-N 443.456 2.591 0 1 IFAF C[C@H](F)[C@H](N)c1nc2ccc(C(=O)Nc3ccc(CCN4CCN(C)CC4)cc3)cc2[nH]1 587125617 SURULFVCSLTUQE-AOMKIAJQSA-N 438.551 2.963 0 1 IFAF CCOC(=O)[C@H](Oc1ccc(OC)cc1)[C@]1(C)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21 963494193 YDWGXBPZAVCYGL-GREBRCKQSA-N 429.469 2.534 0 1 IFAF Cn1cc(Nc2ncc(Cl)c(N[C@H]3C[C@@H]4CN(C(=O)C(F)(F)F)C[C@@H]4C3)n2)cn1 1772570218 DYHUFVDCUYDTBD-URLYPYJESA-N 429.834 2.818 0 1 IFAF Cc1cc(-c2nc3cnc(N4CCOCC4)cc3n2[C@H](C)c2ccccn2)cn(C)c1=O 1772639965 GCKFWYUWDASDPX-QGZVFWFLSA-N 430.512 2.946 0 1 IFAF CC1(C)C=Cc2cc3c(cc2O1)NC(=O)[C@]31C[C@@]23NC(=O)[C@@]4(CCCN4C2=O)C[C@H]3C1(C)C 2356326581 XLSISWUDRYYGNI-QWBXGMEYSA-N 447.535 2.740 0 1 IFAF CC1(C)C=Cc2c(ccc3c2N=C2C(C)(C)[C@H]4C[C@@]56CCCN5C(=O)[C@@]4(C[C@@]23O)NC6=O)O1 2356710724 PYHKDROAWLAEDE-PRFMUHPXSA-N 447.535 2.824 0 1 IFAF CN1C(=O)c2ccccc2[C@@H](C(=O)NCCN2CCOCC2)[C@@H]1c1cn(C)c2ccccc12 24012981 HMCLUNNYBWKOHR-RPWUZVMVSA-N 446.551 2.537 0 1 IFAF C[C@@H](c1nc2ccccc2c(=O)n1N1CCN(C)CC1)N(C)C(=O)Nc1ccc(F)cc1 28368849 LKRUNXUJUFCVMX-INIZCTEOSA-N 438.507 2.644 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2OC[C@H](C)NC[C@@H]1C 95667444 VZUNZOIZJCTHIO-BSRJHKFKSA-N 439.556 2.961 0 1 IFAF O=C(Nc1ccc2c(c1)OCO2)N[C@@H]1CC[C@H](CCNC(=O)C2CCCCC2)O[C@@H]1CO 95904201 XNKHEMRHYIMIKZ-DBXWQHBBSA-N 447.532 2.532 0 1 IFAF O=C(C[C@@H]1C[C@@H]2CC[C@@H]1C2)OC[C@H]1OC(=O)N[C@@H]1CN1CCN(c2ccccc2)CC1 101902623 GGKABHOAJIXOMF-PXIKZMAHSA-N 427.545 2.655 0 1 IFAF CN(c1ccc(S(=O)(=O)C(F)(F)F)cc1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1 143066349 LOKUADMVMXXXHK-CYBMUJFWSA-N 425.436 2.967 0 1 IFAF CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1ccccc1F)C(C)C 144942906 AGSUIXQXNBZLKY-JHVJFLLYSA-N 440.519 2.596 0 1 IFAF Nc1nc(OCc2cn(-c3n[nH]c4nc(C(F)(F)F)ccc34)nn2)cc(C(F)(F)F)n1 169351939 RQSUQHXQVYGOIS-UHFFFAOYSA-N 445.287 2.527 0 1 IFAF CCOC(=O)Cc1ccc2nc(C[C@@H](NC(=O)OCc3ccccc3)C(=O)O)[nH]c2c1 587201624 AHWOKWZREVUSJB-GOSISDBHSA-N 425.441 2.591 0 1 IFAF COC(=O)C(=O)C[C@]1(c2ccnn2C)Oc2cc(O)ccc2C(=O)[C@@H]1c1ccc(F)cc1 587341461 JLAQYVHZBDOONZ-NZQKXSOJSA-N 438.411 2.651 0 1 IFAF C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccc3cccnc3n2)C1 1772572985 JQSPVVBBSYFSCE-CQSZACIVSA-N 447.499 2.651 0 1 IFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(F)c(-c2ccccc2)n1 1857609306 TWYOKEDUASTWTL-QGZVFWFLSA-N 430.480 2.735 0 1 IFAF COc1cc(O)c2c(c1C)[C@@H](C)[C@](O)(COC(=O)c1c(O)cc(O)c(C)c1C)OC2=O 2356334988 REUACJUQRKZNRP-IPQOISQHSA-N 432.425 2.557 0 1 IFAF CCCCS(=O)(=O)N(C)Cc1ccc(CN2CCN(c3ccccc3OC)CC2)n1C 13743843 PKAPZYACIIBQND-UHFFFAOYSA-N 448.633 2.918 0 1 IFAF COc1ccc(S(=O)(=O)Nc2ccc(C)cc2Br)cc1N1CCNCC1 27656759 RJIYNRXLZPCZPV-UHFFFAOYSA-N 440.363 2.977 0 1 IFAF COc1cc(N[C@@H](C)CCCN2C(=O)[C@H](C)N(C(=O)CN)C2(C)C)c2ncccc2c1 40424032 AVXGQHVURUOTAB-HOTGVXAUSA-N 427.549 2.578 0 1 IFAF CN1CCC[C@@H](n2cc(S(=O)(=O)C3=C(Cl)N[C@H]4SC=CN34)c3cccnc32)C1 55646897 AGURDUIHGPJRCR-KZULUSFZSA-N 437.978 2.849 0 1 IFAF CN(C)C(C)(C)COC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085459 QLIDEHQGGQRLPN-MRXNPFEDSA-N 429.473 2.558 0 1 IFAF Cc1ccc(-c2cnc(Nc3cc(N4CCN(S(C)(=O)=O)CC4)ccn3)s2)cn1 84605396 QARVJXQVKYKZPA-UHFFFAOYSA-N 430.559 2.734 0 1 IFAF CCCNC(=O)N1CC2(CCN(C(C)=O)CC2)c2c(n(C)c3cc(OC)ccc23)[C@H]1CO 95865332 LJJDGAZCBONIRV-HXUWFJFHSA-N 442.560 2.536 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@@H](CC(=O)O)CC[C@@H]21 95889033 WYZUIPGVVUKYGY-KPFFTGBYSA-N 442.443 2.933 0 1 IFAF Nc1nc2ccc(OC3CNC3)nc2n1C[C@H](O)c1ccc(C(F)(F)F)cc1Cl 169351136 VUWBGLZAEMROMC-AWEZNQCLSA-N 427.814 2.770 0 1 IFAF Cc1cc(CN2CCC[C@H]2CO)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O 169711434 HZLKQMHPKQZHJE-QFIPXVFZSA-N 447.535 2.970 0 1 IFAF O=C1/N=C2/Nc3ccccc3N2CCn2cc(cn2)-c2ccc(=O)n(n2)Cc2cccc1c2 220454823 SFYDCYGYGAGMLV-UHFFFAOYSA-N 437.463 2.597 0 1 IFAF N#Cc1nc(N[C@H]2CCNC2=O)nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)n1 221183892 FCPYRLPAPSYZRM-AWEZNQCLSA-N 441.373 2.917 0 1 IFAF O=C(N[C@@H](Cc1ccccc1)C(=O)N1CC(C(=O)O)C1)c1c[nH]c2ccc(Cl)cc12 299834474 YBHZSJGPCYNTMM-IBGZPJMESA-N 425.872 2.705 0 1 IFAF O=C1CCCN1CCCNS(=O)(=O)c1ccc(Cl)c(-c2nc3cccnc3[nH]2)c1 586944235 ONNKRZZOSBILHU-UHFFFAOYSA-N 433.921 2.569 0 1 IFAF COC(=O)c1ccc2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)[nH]c2n1 587170380 APYIZWLNHXWWRV-SFHVURJKSA-N 440.456 2.952 0 1 IFAF CCn1ccc(C(=O)C[C@]2(C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)n1 587768052 ZNSFINYQOPPPPU-WLRWDXFRSA-N 438.297 2.980 0 1 IFAF N#CN1CC[C@H](NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)OCc2ccccc2)C1 621431570 PBOMTPYGFIQSSV-SIKLNZKXSA-N 431.496 2.677 0 1 IFAF COC(=O)c1ccc(C(=O)OC)c(-n2cccc2[C@@H]2NCCc3nc4ccccn4c32)c1 962991435 VZAKPQXGGOQCPE-NRFANRHFSA-N 430.464 2.933 0 1 IFAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)NC[C@@H]3CCCC3(C)C)C[C@H]3C[C@H]32)c2cnccc12 1772630413 ZPIYVNGMWWIEIG-JFRXWTBNSA-N 437.544 2.566 0 1 IFAF CCOC(=O)Nc1c(N)nc(-c2nn(Cc3ccc(F)s3)c3ncccc23)[nH]c1=N 1857566686 PFJVVRRFZSFWAJ-UHFFFAOYSA-N 428.453 2.700 0 1 IFAF COCCNC(=O)CC[C@]12CC[C@](C)(O)C[C@H]1C(C)(C)C[C@H]2NCc1ccc(CO)o1 2356324300 INKCVJFQAFNFFT-KZTDQWPFSA-N 436.593 2.740 0 1 IFAF COCCNC(=O)[C@@H]1CCC[C@H](NCc2ccc(C(F)(F)F)cc2)CN(C)C(=O)C1 2356561030 NIWMGOMSFKOELY-AEFFLSMTSA-N 429.483 2.575 0 1 IFAF CCc1nc2ccc(C(=O)N3CCC[C@@H](C(N)=O)C3)cn2c1N(C)Cc1ccc(OC)cc1 61907763 NXOCZHDXXKAPPY-GOSISDBHSA-N 449.555 2.879 0 3 IFAF CCOc1cccc([C@H]2ON=C(c3cccc(Cl)c3)[C@H]2C(=O)NCCOCCO)c1 4206626 QRPRDQXUCLQXJN-TZIWHRDSSA-N 432.904 2.956 0 1 IFAF C[C@H]1O[C@@H](n2c(Nc3ccccc3)nc3c(N4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O 13643663 LXCXBRDVOKYSOA-DVHMWJAFSA-N 444.495 2.903 0 1 IFAF O=C(CN1CCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CN3CCCC3)ccc1-2 31516258 ATLYGFRYSRSZPB-UHFFFAOYSA-N 432.524 2.967 0 1 IFAF O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cncs3)ccnc12 95597467 OJNAPCCMYKIIEC-UHFFFAOYSA-N 445.504 2.854 0 1 IFAF O=C(NCc1ccccc1)[C@@H]1[C@H](COP(=O)(O)O)[C@@H]2CCCN2[C@@H]1c1ccccc1 103232082 OQBSZZRWZJKHLZ-PLACYPQZSA-N 430.441 2.864 0 1 IFAF CCN1C[C@H](C)N(C(=O)N2Cc3c(NC(=O)c4ccccn4)n[nH]c3C2(C)C)C[C@H]1C 114183302 LMZLXZNQWUWTHE-CABCVRRESA-N 425.537 2.642 0 1 IFAF NC(=O)c1cc(N2CCC[C@H](C(N)=O)C2)nc(-c2ccc(Oc3ccc(F)cc3)cc2)n1 142416674 PKYJMMHRAAZONN-HNNXBMFYSA-N 435.459 2.876 0 1 IFAF NC(=O)CNc1nc2ccccc2n(C2CCN(C34CC5CC(CC(C5)C3)C4)CC2)c1=O 168851229 VOPLHLUFDWBHEC-UHFFFAOYSA-N 435.572 2.899 0 1 IFAF CS(=O)(=O)c1nnc(-c2ccc3[nH]cc(-c4cccc(N5CCOCC5)n4)c3c2)s1 204752825 NHMJTDONHQHMSX-UHFFFAOYSA-N 441.538 2.989 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)c2cccnc2SC)C1 299873947 AOTVBKOCQYJHFV-QFHJOOASSA-N 437.606 2.727 0 1 IFAF O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(N1)C(=O)Nc1c(F)cc(Br)cc12 963227013 LRKZLHNVRSYQSN-JXFKEZNVSA-N 442.244 2.931 0 1 IFAF COC(=O)[C@@H]1c2ccoc2C[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](O)[C@H]1[C@](C)(C(=O)OC)CCC[C@]21C 1857759949 VJOJYRWNKXWMPH-VJLQZGIISA-N 448.512 2.617 0 1 IFAF CC=C1CN2[C@H]3C[C@]45c6ccccc6N[C@@]4(O3)[C@@]2(C)C[C@@]1(C)[C@@]5(COC(C)=O)C(=O)OC 2356450049 GWCFTTWRZCYZSD-SIEBBHQESA-N 438.524 2.959 0 1 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2cccc(Cl)c2)CCN1C(=O)Cc1cc(F)ccc1F 61904429 JZQGGUOYSXBSMC-IBGZPJMESA-N 442.871 2.657 0 3 IFAF CC(C)(C)OC(=O)N1CCC(c2cc(=O)n3[nH]cc(C(=O)NC4CCCC4)c3n2)CC1 100590738 XSMPOMRCNYXDPN-UHFFFAOYSA-N 429.521 2.810 0 3 IFAF O=C1c2ccccc2C(=O)N1CCCOc1ccc2c(=O)cc(N3CCOCC3)oc2c1 13676994 CTPRUQNDGQBGQG-UHFFFAOYSA-N 434.448 2.695 0 1 IFAF COc1ccc2nccc([C@@H](O)CN3CCC(NC[C@@H](O)Cc4ccccc4)CC3)c2c1 45322807 SBYIPRFXNOLEKF-LVXARBLLSA-N 435.568 2.934 0 1 IFAF Cc1cc(F)ccc1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1 71282434 NYSZVCQWENKRKM-UHFFFAOYSA-N 442.553 2.505 0 1 IFAF CCCC(=O)N1CC2(CN(C(=O)C3CCC3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95666710 HXTVCONGNHSBPC-FQEVSTJZSA-N 439.556 2.743 0 1 IFAF CCCNC(=O)N1C[C@@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H]1C 95872022 IYBONAPYVNZMDF-WHSLLNHNSA-N 448.564 2.571 0 1 IFAF COc1cccc(CNC(=O)c2nc3scc(C(=O)NCc4ccccc4)c3c(=O)[nH]2)c1 150134937 RJDMHZAXFSSFQP-UHFFFAOYSA-N 448.504 2.853 0 1 IFAF Cn1ncc(NC(=O)c2nc(-c3ccccc3F)ccc2N)c1N1CC[C@H](N)[C@H](F)CC1 209924430 QSIQZITVOIMBTL-CVEARBPZSA-N 441.486 2.721 0 1 IFAF Cn1cnc(S(=O)(=O)N2C[C@@H]3CC[C@@H](NC(=O)c4ccc(Cl)c(Cl)c4)[C@H]3C2)c1 261133942 LRIPUEDJVVDPKW-HEHGZKQESA-N 443.356 2.556 0 1 IFAF CCO[C@H]1CCc2c(ccc3nc4c(cc23)Cn2c-4cc3c(c2=O)COC(=O)[C@]3(O)CC)O1 299820494 BOFCQFUCCPWOKD-BWKNWUBXSA-N 448.475 2.767 0 1 IFAF O=S(=O)(NCc1nc2cccc(OC(F)(F)F)c2[nH]1)c1ccc2c(c1)OCCO2 586942140 RXKROHATUGSJOD-UHFFFAOYSA-N 429.376 2.711 0 1 IFAF CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587824917 DNASEWNVUZORQY-CRYRNKTMSA-N 426.282 2.977 0 1 IFAF CC(=O)[C@@H]1C(=O)C[C@](C)(C(=O)O)C[C@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587824918 DNASEWNVUZORQY-DOMHCFRVSA-N 426.282 2.977 0 1 IFAF Cc1cc(CN(C)C(=O)C[C@H]2C(=O)NCCN2Cc2ccc(-c3ccccc3)cc2)on1 12372925 KJAPSDYIKFIXCC-QHCPKHFHSA-N 432.524 2.999 0 3 IFAF O=C(CSc1nc2ccccc2c(=O)n1C[C@@H]1COc2ccccc2O1)N1CCCC1 2971145 QGCSFRWAIKEGCQ-MRXNPFEDSA-N 437.521 2.951 0 1 IFAF O=C(c1ccc(-c2ccc3oc(CCN4CCC[C@@H]4CO)cc3c2)nc1)N1CCOCC1 13589396 FBGJMDVVDCECQO-OAQYLSRUSA-N 435.524 2.966 0 1 IFAF Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CN3CCOCC3)ccc21 28526188 SXLQSQMKOYVAAW-UHFFFAOYSA-N 425.916 2.954 0 1 IFAF FC(F)(CNc1nccc2oc(Cc3ccccc3-n3cnnn3)nc12)[C@H]1CCCCN1 28526999 AWDJYEYUDBHRRD-QGZVFWFLSA-N 440.458 2.979 0 1 IFAF COc1ccc(CC(=O)O[C@H]2[C@@H](C)C[C@H](O)[C@]34CCCN5CCC[C@@]53C(=O)C[C@H]24)cc1 36402498 WGOOPTFIDGLATG-PHMWTQMZSA-N 427.541 2.754 0 1 IFAF COc1ccccc1N1CCN(CCCN2C(=O)[C@H]3Nc4ccccc4[C@H]3N(C)C2=O)CC1 40980206 LOPOWGDCEGLSLV-XZOQPEGZSA-N 449.555 2.637 0 1 IFAF CCC[C@@H](N)C(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 45260046 QKOINMCBPMALQF-CJAUYULYSA-N 447.491 2.758 0 1 IFAF CCOC(=O)[C@@H](C)N1C(=O)[C@@H](C)Oc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21 45299132 ZTSLFICRFROITB-VXGBXAGGSA-N 430.432 2.635 0 1 IFAF CCOc1ccccc1-c1nc(C(=O)N[C@H](C)C(=O)NCCCN2CCCC2)cs1 82070747 LLWMATDFTADYTO-MRXNPFEDSA-N 430.574 2.929 0 1 IFAF CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3cc(C)on3)ccc2OC[C@H](C)N(C)C[C@H]1C 95688050 GARHGCCDQWJXEB-LRAJWGHMSA-N 444.532 2.671 0 1 IFAF CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H]1C 95688764 ISTJSGUPMUQIIL-QYWGDWMGSA-N 448.564 2.571 0 1 IFAF CN(C)C(=O)[C@@H]([C@H]1CC[C@H](c2ccc(F)cc2)CC1)[C@H](N)C(=O)N1CCC(F)(F)C1 101099241 ZVYHUXGREFPCKG-FXECBMLZSA-N 425.495 2.999 0 1 IFAF C[C@@H](CC(=O)NC(=O)c1c[nH]c(/C=C\CCCCCCCCC(=O)O)cc1=O)C(=O)O 207634333 NJUIBIWJAXMJKR-WWRUEGTHSA-N 434.489 2.961 0 1 IFAF COc1cccc2nc([C@@H](NS(=O)(=O)c3ccc(CNC(C)=O)cc3)C(C)C)[nH]c12 586939243 SFUNAZXWWLMAIY-IBGZPJMESA-N 430.530 2.883 0 1 IFAF O=C(CCCc1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1)c1ccc(Cl)cn1 587081784 UZHBEROPURNSCK-UHFFFAOYSA-N 448.932 2.838 0 1 IFAF Nc1ccccc1[C@@]1(CS(N)(=O)=O)Oc2cc(O)ccc2C(=O)[C@H]1c1ccc(F)cc1 587369332 GADIXWUGLLKLDN-IFMALSPDSA-N 442.468 2.656 0 1 IFAF COC(=O)c1n[nH]c(-n2cccc2[C@H]2Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)n1 587578846 RXLDNHVXCQSKEB-VQIMIIECSA-N 432.392 2.791 0 1 IFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C1=NN/C(=C\c2ccccc2)C(=O)N1 587869490 IUPBPUXJKYBTIZ-DHDCSXOGSA-N 428.374 2.852 0 1 IFAF O=C([C@H]1Cc2ccccc2[C@]2(C=C(S(=O)(=O)O)c3ccccc3C2=O)N1)C(F)(F)F 962728940 GAXILQBTVRIMET-BEFAXECRSA-N 437.395 2.653 0 1 IFAF CN1C=CC([C@H]2NC(C(Cl)(Cl)Cl)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1 1772609661 ZEHWEALSPDJLNH-HNNXBMFYSA-N 435.764 2.870 0 1 IFAF Cc1ccccc1N1CCN(C(=O)[C@@H](C)S(=O)(=O)c2ccc(C(F)(F)F)cn2)CC1 1857591794 MVIBQYZAWQHOPF-OAHLLOKOSA-N 441.475 2.920 0 1 IFAF CN=c1[nH]c2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@H]2CC(=O)NCc1cccs1 2356304881 HFZLLPZKSYXNBO-WOIVNALZSA-N 449.642 2.790 0 1 IFAF CC(=O)O[C@@H]1C[C@H](C)[C@@]23CC(=O)O[C@@H](C2)[C@H](C)[C@](C)(COC(=O)c2ccccc2)[C@]13O 2356695177 WMOBDZAAEXKNGQ-JPSCLUMSSA-N 430.497 2.894 0 1 IFAF COCCN(C(=O)CNC(=O)c1cccs1)[C@H](C(=O)NC1CCCCC1)c1ccco1 4411405 IIMGCPITPNFTHB-FQEVSTJZSA-N 447.557 2.736 0 3 IFAF CCOc1ccccc1C1=NO[C@H](c2ccccc2OCC)[C@@H]1C(=O)NCCOCCO 4152089 CUTNQEUSIYYDFB-FYYLOGMGSA-N 442.512 2.701 0 1 IFAF CN(CCCn1c(=O)[nH]c2ccc(I)cc2c1=O)Cc1ccccc1 49073078 MQLIXLBUOABQJJ-UHFFFAOYSA-N 449.292 2.817 0 1 IFAF CN(C)C(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]2N1Cc1ccccc1 95879503 VBNFOHPWZQISKZ-HFOXQMJASA-N 443.547 2.767 0 1 IFAF CCNC(=O)[C@H]1[C@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCC(F)(F)F 95881541 KIAQQOUXENLKMW-IJXRJRJASA-N 449.473 2.567 0 1 IFAF CC(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NC3CCCCC3)O[C@H]1CO2 95889524 SDFDDXJULRMKKP-CBQOVEMMSA-N 443.544 2.865 0 1 IFAF COC(=O)CN1[C@@H]2CC[C@@H]1[C@H](C(=O)OC)[C@H](c1ccc(I)cc1)C2 100761504 LHGWXWFENXILDS-JYYAWHABSA-N 443.281 2.574 0 1 IFAF CCOc1cc2c(cc1OCC)[S@](C)(=O)=NC(N1CCN(C(=O)c3ccco3)CC1)=N2 101763033 CZKHBVGGPKJMNZ-HKBQPEDESA-N 446.529 2.993 0 1 IFAF COc1cc(OC)nc(N2C[C@H]3CN(C(=O)c4ccccc4-c4ccccn4)C[C@H]3C2)n1 116823959 ILGYHVFZOHIVIR-CALCHBBNSA-N 431.496 2.764 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@@H]2CCCC[C@H]2O)N(C(=O)c2cc(OC)ccc2OC)C1 299886241 WWDKPRXENPSRHG-CWJKEVGVSA-N 448.560 2.523 0 1 IFAF COc1cccc2c3c(cnc12)CCN[C@]3(CC(=O)c1cnn(C)c1C)c1cnn(C)c1C 963048067 RMBKGYISVRFEHP-RUZDIDTESA-N 444.539 2.990 0 1 IFAF COCCCN1C=C[C@]2(N[C@H](C(=O)O)Cc3ccc(Cl)c(C(F)(F)F)c32)C(=O)[C@@H]1C 963190035 XQNDIKZLUAOIDR-NXPJVHOHSA-N 446.853 2.976 0 1 IFAF COc1ccc2oc(N3C[C@H]4CN(C(=O)c5cc(C)ccc5-n5nccn5)C[C@H]4C3)nc2c1 1772570612 XCPCUEFZTJDTJV-CALCHBBNSA-N 444.495 2.934 0 1 IFAF O=C1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)NC3CCCC3)ccc2N1 6577327 LVQNLGKDQHSMDO-OAQYLSRUSA-N 441.553 2.520 0 3 IFAF aggregator COc1ccc(C(=O)N(C)[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C(=O)[C@H]2CO)cc1 61924231 GXRITXKLOVZTCS-BVSLBCMMSA-N 433.508 2.755 0 3 IFAF O=C(c1cccn2c(=O)c3sccc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 20131086 AITXSXUESSHTJZ-UHFFFAOYSA-N 448.504 2.596 0 1 IFAF CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(Br)ccc3nc2-1 26650905 JXXYQDITBGSAMV-HXUWFJFHSA-N 427.254 2.842 0 1 IFAF CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)O 27093073 UNCOFUQMWOIDMS-WOJBJXKFSA-N 440.496 2.709 0 1 IFAF O=C(NCCCN1CCCC1)c1ccc2c(=O)n(Cc3ccccc3Cl)c(=O)[nH]c2c1 28642705 RUXGJHLKVJKIGQ-UHFFFAOYSA-N 440.931 2.607 0 1 IFAF COc1cccc(C(=O)N[C@@H](CC(=O)O)C(=O)CF)c1NC(=O)OCc1ccccc1 28825318 RYUJDMGYZQEXSO-HNNXBMFYSA-N 432.404 2.556 0 1 IFAF CCNC(=O)/N=c1/[nH]c2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccc3)cc2[nH]1 35801422 YUHBNXYQKGLHLG-VWLOTQADSA-N 441.491 2.976 0 1 IFAF CC(=O)O[C@H]1C[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2[C@@H](OC(C)=O)C=C3C(=O)OC[C@@]3(O)[C@]12C 39013329 ZYXRRCVRWAEDDD-VAXCZNHBSA-N 434.529 2.937 0 1 IFAF O=C(Nc1ccccc1)N1CC[C@@]2(OCCN2S(=O)(=O)c2ccccc2)C(F)(F)C1 73140858 APTFLOPURRQKRQ-HXUWFJFHSA-N 437.468 2.977 0 1 IFAF CCN(CC)C(=O)[C@H]1CCCN(c2nc(NC[C@@H](C)O)c3cc(OC)c(OC)cc3n2)C1 82129586 XWHDOXVXKMVPIJ-CVEARBPZSA-N 445.564 2.525 0 1 IFAF CCCCO[C@H]1C[C@H](C(=O)NC[C@@H](C)O)N(C(=O)c2cccnc2Oc2ccccc2)C1 82219319 DWGACJDIEUENFG-SLYNCCJLSA-N 441.528 2.771 0 1 IFAF CCOC(=O)c1ccc(NC(=O)c2cccnc2)c(N2CCN(c3cnccn3)CC2)c1 84605058 YUCVFFLWKXEKOZ-UHFFFAOYSA-N 432.484 2.627 0 1 IFAF CN(C)C(=O)[C@H]1[C@H]2c3ccc(C4=CCCC4)c(=O)n3C[C@@H]([C@@H]1CO)N2CC1CCCC1 95797725 AFRMJQQAFBOIIF-KZKAQZJJSA-N 425.573 2.658 0 1 IFAF CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1OC(=O)C(C)=C(C)C)[C@H]1[C@@H](C[C@H]3C)C1(C)C 103148868 KHUJURCNBOACND-XPRIRYNCSA-N 444.568 2.722 0 1 IFAF CCCC(=O)O[C@]1(C)CC[C@H]2[C@@H]3[C@H]4O[C@H](C[C@@](C)(O)[C@H](O)CC[C@]4(C)OC(=O)[C@@H]2C)[C@@H]31 195371981 UPNPHDYOBCYLCB-CDVOFOABSA-N 438.561 2.746 0 1 IFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1nc(-c2ccc(F)c(F)c2)no1 221666911 DNFOGQQVCPUNRQ-IMSIIYSGSA-N 432.387 2.684 0 1 IFAF O=C(NS(=O)(=O)N1CCC1)c1cc(Cl)c(OCC2C[C@@H]3[C@@H](C2)C3(F)F)cc1F 261098779 FWFXKNJDDZISMQ-VXGBXAGGSA-N 438.855 2.830 0 1 IFAF CCOC(=O)[C@@H]1CN(C(C)C)C(=O)[C@@]12N[C@@H](C)Cc1cc(Br)c(F)cc12 587760227 JVCRTYYAXKXRLW-KLRAXDNASA-N 427.314 2.748 0 1 IFAF CN(C)C(=O)c1ccc2c(c1)[C@]1(CCC(C)(C)O[C@@H]1[C@@]1(O)C(=O)Nc3ccccc31)NCC2 962935087 XVORSSWENXFBBR-UCGXPXSYSA-N 449.551 2.527 0 1 IFAF Cc1c(O)ccc2c1[C@](c1ccc(CC(N)=O)s1)(c1ccccc1F)N[C@H](C(=O)O)C2 963509461 NLADMDYUIJYPME-GAJHUEQPSA-N 440.496 2.820 0 1 IFAF COc1cc2nc(N3CCC(OC)CC3)[nH]c(=NC3CCN(C(C)C)CC3)c2cc1OC 1857770139 ONWUELITQGDLPN-UHFFFAOYSA-N 443.592 2.969 0 1 IFAF CCOC(=O)C[C@H]1c2ccccc2S(=O)(=O)N1Cc1cc(OC)c(OC)c(OC)c1 12479057 GHERPZVJNBKISD-INIZCTEOSA-N 435.498 2.911 0 3 IFAF CCCC[C@H](NC(=O)c1ccc(C(=N)N)cc1)C(C)(C)C(=O)N1CCC(CC(=O)O)CC1 13779862 NLJFFXADHHBXSL-IBGZPJMESA-N 444.576 2.999 0 1 IFAF CCCCOCCCNC(=O)[C@@H](C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15954404 NVXBYTOVDZEMRB-GYCJOSAFSA-N 440.544 2.915 0 1 IFAF biogenic O=C(NCCNC[C@@H](O)COc1cccc2ccccc12)c1ccc(-n2ccnc2)cc1 26734305 ZXVYBVNQYMWTEB-JOCHJYFZSA-N 430.508 2.785 0 1 IFAF CNC(=O)N1Cc2nc(N)nc(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)c2C1 71317163 KZAIXPANSDUBIV-UHFFFAOYSA-N 448.314 2.963 0 1 IFAF COc1n[nH]c2ncc(NC(=O)c3c(F)ccc(NS(=O)(=O)CC(C)C)c3F)cc12 72182347 NHTJBMHRXBEROC-UHFFFAOYSA-N 439.444 2.895 0 1 IFAF COc1cc(-c2nc(NCCNC(C)=O)ncc2-c2nc(C)c(C)o2)cc(OC)c1OC 82219807 ADRWJCPJWLSLLI-UHFFFAOYSA-N 441.488 2.989 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N3CCc4ccccc4C3)[C@@H]2N1CCC 100139697 BMQRHFSFXUAGEQ-FQMZJISMSA-N 447.579 2.840 0 1 IFAF O=C(NC1CN(C2CN(C(=O)c3ccc(Cc4ccccc4)cc3)C2)C1)c1nccs1 113206905 FWEQRUHCNOUHJS-UHFFFAOYSA-N 432.549 2.673 0 1 IFAF CC(=N)N1CC[C@H](Oc2ccc([C@H](Cc3ccc4cc[n+](C(=N)N)cc4c3)C(=O)O)cc2)C1 141249904 SSHJUVBZCCHLJW-GOTSBHOMSA-O 446.531 2.730 0 1 IFAF O=C(Nc1ccc([C@H]2CNCCO2)cc1F)c1cn(-c2ccc(OC(F)F)cc2)nn1 149876700 QODCRIVXJSLQQB-GOSISDBHSA-N 433.390 2.921 0 1 IFAF CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(F)cn3)c2)c2cnc(N)nc21 169707803 ZMZDXZYNIBHYDR-UHFFFAOYSA-N 433.447 2.936 0 1 IFAF COc1cc([C@H]2C3=C(COC3=O)N(CCO)c3cc4c(cc32)CCC4)cc(OC)c1OC 198346463 BUGBBPQKQPQAAO-JOCHJYFZSA-N 437.492 2.956 0 1 IFAF Nc1ncnc(N2CCN([C@H](CN3CCCC3)c3ccc(F)cc3)CC2)c1Br 219315921 KODBGGCHGJZJNY-QGZVFWFLSA-N 449.372 2.920 0 1 IFAF CS(=O)(=O)c1ccc2nc(-c3sccc3S(=O)(=O)NCc3ccco3)[nH]c2c1 586945753 LRRMBEXCJQWOSA-UHFFFAOYSA-N 437.524 2.766 0 1 IFAF CCCN1C(=O)N[C@]2(O)[C@]3(CC(=O)c4ccc5c(c4O3)CCCC5)c3ccccc3[C@@]12O 587518430 HZRMHIALPZYBRO-SDHOMARFSA-N 434.492 2.709 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn([C@@H]3CCS(=O)(=O)C3)c2)N1 587843961 KXCCMFWWCQHKFM-JUKMUDQWSA-N 428.327 2.768 0 1 IFAF COc1ccc(CN2CC[C@@H]3CC(=O)N([C@@H](Cc4ccccc4)C(N)=O)CC[C@H]3C2)cc1 2356856126 RXIZXZCJOQKFOL-GPXNEJASSA-N 435.568 2.852 0 1 IFAF C[C@H]1CNC(c2ccc(-c3nc(-c4ccc(C5=N[C@H](C)CN5)cc4)nc(N(C)C)n3)cc2)=N1 1658586 KUNUEPQNRDPWBI-IYBDPMFKSA-N 440.555 2.748 0 1 IFAF COc1cccc(NC(=O)N[C@H]2CCc3ccccc3N(CC(=O)N3CCCC3)C2=O)c1 28005454 VUTUOYUMVJTZAP-FQEVSTJZSA-N 436.512 2.787 0 1 IFAF COc1cc([C@@H]2C3=C(COC3=O)Nc3cc4c(c(OC)c32)OCO4)cc(OC)c1OC 73196840 BGAKXBILTKUDJB-INIZCTEOSA-N 427.409 2.818 0 1 IFAF Nc1ccccc1CNC(=O)[C@H]1CCCN1C(=O)c1coc(-c2ccc3c(c2)OCO3)n1 82085105 QJAXZADNHNDPCY-GOSISDBHSA-N 434.452 2.574 0 1 IFAF CCOP(=O)(OCC)[C@H]1C[C@H](C(=O)Nc2cc(OC)c(OC)c(OC)c2)ON1C 95586975 RBRHKROWQVMRET-CVEARBPZSA-N 432.410 2.879 0 1 IFAF CC(=O)N(C)C[C@H]1Oc2ncc(-c3cccc(F)c3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95716459 RRAAPCWBFROPFN-VFCRVFHLSA-N 429.492 2.586 0 1 IFAF C[C@@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]2N1C)c1ccccc1 95878905 ZUJVOTRVGPALNU-PJVFYWIPSA-N 433.552 2.886 0 1 IFAF Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1 95906462 BUIUPYUCSUAFEB-FGTMMUONSA-N 449.483 2.672 0 1 IFAF COc1cc(-c2nnnn2C)ccc1Nc1ncc2ccnc(NCC(C)(C)OC)c2n1 224117171 PUCSURXLSLKZSZ-UHFFFAOYSA-N 435.492 2.804 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nccc(-c5ccccc5)n4)[C@H]3C2)c1 261169243 SNTVZAJHZVAGTG-XXBNENTESA-N 437.507 2.994 0 1 IFAF COc1ccc(-c2noc3nc(C)n(-c4ccc(N5CCOCC5=O)cc4)c(=O)c23)cc1 299861584 LORNVSDHAHJYKA-UHFFFAOYSA-N 432.436 2.721 0 1 IFAF O=S(=O)(NC[C@H]1CCCO1)c1ccc(-c2nc3nc(Br)ccc3[nH]2)cc1 586947044 RLAWCNOYRDHVMZ-GFCCVEGCSA-N 437.319 2.845 0 1 IFAF CN(C)S(=O)(=O)c1cccc2nc([C@H]3CN(C(=O)OC(C)(C)C)CC3(F)F)[nH]c12 587132093 JNRJOZYWJSCFOX-LLVKDONJSA-N 430.477 2.783 0 1 IFAF N[C@@H](Cc1ccc(I)cc1)c1nc2cc3c(cc2[nH]1)OCC(=O)N3 587184822 FXBLCNDZRCHMJV-NSHDSACASA-N 434.237 2.741 0 1 IFAF Cc1ccc(C(=O)N2CCC[C@]3(C/C=C/Cc4ccccc4OCC(=O)NC3)C2)c(=O)n1C 618016990 QGIOCZPMPXTIAW-CBAPUUEKSA-N 449.551 2.614 0 1 IFAF CN1C(=O)C[C@@H]2CN[C@](C)(C3=C4CO[C@H](c5ccccc5)OC[C@@H]4ON3)c3cccc1c32 963031866 RQEJJNVIFHFMPZ-XCQFCKIQSA-N 433.508 2.858 0 1 IFAF O=C1N(Cc2ccccc2)CCC12CCN(S(=O)(=O)c1ccc3c(c1)OCO3)CC2 1857766194 ODDCAPAFGNHYRM-UHFFFAOYSA-N 428.510 2.619 0 1 IFAF COC(=O)[C@]1(O)[C@H]([S@](C)=O)CC=C2[C@]3(C)C[C@H](c4ccoc4)OC(=O)[C@@H]3CC[C@]21C 2356622582 IXQHIUFFNHZVGQ-IAMUCPDZSA-N 436.526 2.672 0 1 IFAF CC(C)CCC=CC=C[C@H](O)[C@H](C)[C@H](CC=C[C@@H]1OC(=O)C=C[C@H]1O)OP(=O)(O)O 2356802538 SJLWNGYDFORHDE-KNJMJIDISA-N 444.461 2.799 0 1 IFAF CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccc(F)cc1F 198838247 FRQOSBOTKUYETE-ROUUACIJSA-N 437.487 2.972 0 3 IFAF CCOc1ccccc1C1=NO[C@@H](c2ccccc2OCC)[C@@H]1C(=O)NCCOCCO 4152090 CUTNQEUSIYYDFB-GGAORHGYSA-N 442.512 2.701 0 1 IFAF N=C(N)N1CCc2ccc(O[C@H](C(=O)O)c3ccc(OC4CCOCC4)cc3)cc2C1 13782202 ZLUVBHBXQYRUJC-NRFANRHFSA-N 425.485 2.701 0 1 IFAF O=c1cnn(-c2cc(Cl)c(S(=O)(=O)c3ccc(Cl)cc3)c(Cl)c2)c(=O)[nH]1 28763545 MDASPOIZFJWHCJ-UHFFFAOYSA-N 432.672 2.714 0 1 IFAF O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)COC(=O)Cc1coc2ccccc12 58583130 DAFSYFHOUCDOLO-SFHVURJKSA-N 439.420 2.857 0 1 IFAF C[C@H](CCO)S(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1 71329128 IWDMLSJSCLVQLN-CQSZACIVSA-N 426.498 2.523 0 1 IFAF COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCNCC3)c2cc1OC 95493502 PYTSFWRIBNDHGE-UHFFFAOYSA-N 428.581 2.735 0 1 IFAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO 95675179 WYLNQZCZILOHII-KSZLIROESA-N 441.450 2.914 0 1 IFAF Cc1noc(C)c1Cn1cc(N2C(=O)N(Cc3ccc(C(=O)O)cc3)C(C)(C)C2=O)cn1 116676497 GGUBVUDTTKANFU-UHFFFAOYSA-N 437.456 2.982 0 1 IFAF CO[C@@H]1OC2=CC[C@@H]3C(=O)NC(=O)[C@H]3[C@@H]2[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 169300881 CWAWZNHFJPDBBH-YEKSDYDXSA-N 449.503 2.953 0 1 IFAF CC(C)[C@@H](Nc1nc(NC2CC2)n2ncc(/C=C3\NC(=O)NC3=O)c2n1)c1ccccc1 205048079 FDQGXSRGHXVWSQ-LPPOOGIUSA-N 432.488 2.688 0 1 IFAF CCN(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc4c(s3)C(=O)NCC4)c2)cc1 205290036 YQOAIPQYWVGLAI-UHFFFAOYSA-N 442.566 2.986 0 1 IFAF 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O=C(c1cc(F)ccc1-n1nccn1)N1CCOC[C@H]1Cc1cccc(-c2ncon2)c1 222096835 TVALGRAHOLPKKR-GOSISDBHSA-N 434.431 2.540 0 1 IFAF CN1C[C@@H]2CN(Cc3ccc4cc5c(cc4n3)C[C@@]3(C5)C(=O)Nc4ncccc43)C[C@H]2C1 261193001 ZWDXVXXJCSEOJC-XMERXJNXSA-N 425.536 2.612 0 1 IFAF COC(=O)[C@@]1(CC(=O)c2cnn(C)c2C)N[C@H](C)Cc2ccc(F)c(Br)c21 587765770 UDTOPTLHKVSWEK-DGIBIBHMSA-N 438.297 2.806 0 1 IFAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)c3cccnc3)C=C2C)CC1 2356378301 FIKRJTQMTRAVLO-RJGXRXQPSA-N 440.588 2.747 0 1 IFAF CCNC(=O)C(=O)[C@H](CC)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc2ccccc12 13759600 XWPMWIRSEUHFET-SFTDATJTSA-N 439.556 2.513 0 1 IFAF CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](CCCCCO)Cc2ccccc2)ccc1O 26819761 JUHZUCWXDYDXTC-KNQAVFIVSA-N 436.574 2.551 0 1 IFAF N[C@@H]1CCCN(c2nc(Nc3ccc(Cl)c(Cl)c3)nc(N3CCC[C@@H](N)C3)n2)C1 28703878 WQPZXTZTUZQOQG-CHWSQXEVSA-N 437.379 2.777 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](CO)[C@@H](C)CC)N(C(=O)Cc2ccccc2OC)C1 299886036 WLYAFOIVTJHWLO-OYNPSCLESA-N 434.577 2.547 0 1 IFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2cc3c(cc2[nH]1)NC(=O)CC3 587129623 XWIOITXCVQKGNP-UHFFFAOYSA-N 430.390 2.872 0 1 IFAF CCCN1C(=O)N[C@]2(O)[C@@]3(CC(=O)c4ccc5c(c4O3)CCCC5)c3ccccc3[C@]12O 587518431 HZRMHIALPZYBRO-SDHSZQHLSA-N 434.492 2.709 0 1 IFAF O=C(Nc1ccc(OC(F)(F)F)cc1)c1cnc(N2CC(O)C2)c(-c2cncnc2)c1 1772631258 USBNDMLOOKFMBD-UHFFFAOYSA-N 431.374 2.870 0 1 IFAF Cc1sc([C@H]2CCCN2C(=O)CN(C)CC(=O)O)cc1C(=O)Nc1ncc(F)s1 1857538305 ZDZQWZNNOYPVEU-GFCCVEGCSA-N 440.522 2.584 0 1 IFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2nc(C)c(C)o2)c1 1857594790 IZBBFMFPWOUHAV-LJQANCHMSA-N 430.505 2.806 0 1 IFAF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)[C@H](OC(C)=O)[C@H](O)[C@@H]3[C@H](C)c4ccoc4C[C@@H]3[C@@]12C 2356506859 QLAJOCWFNJFMSZ-MBPIBNSJSA-N 434.529 2.967 0 1 IFAF CCOC[C@@H]1C[C@@]23C(=C1C(=O)O)C[C@@H](CC[C@@H]2C)[C@@]31CN(C(=N)NC)CC[C@H]1CNC 2356856258 RZGRPOVURVRJHG-RDXWKYGBSA-N 432.609 2.542 0 1 IFAF O=C(O)c1cc(NC(=O)c2ccc(N3C(=O)[C@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C3=O)cc2)cc(C(=O)O)c1 9781296 LBZHWQCNWOEOIN-ATNYCFDYSA-N 446.415 2.647 0 1 IFAF COc1ccc(-c2[nH]nc3c2C(=O)c2c(NC(=O)NN4CCN(C)CC4)cccc2-3)cc1 13492145 ZBSWOVCMSGDLDX-UHFFFAOYSA-N 432.484 2.581 0 1 IFAF CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(C2CC2)C5)CC1 13600098 SGMLHYAZESCTCP-UHFFFAOYSA-N 428.489 2.586 0 1 IFAF Cc1ccc(S(=O)(=O)n2ccc(CN3CCC(N4CCCCC4)CC3)c(O)c2=O)cc1 38800930 ADTSWGMSEGSYRB-UHFFFAOYSA-N 445.585 2.550 0 1 IFAF CCCC(=O)O[C@H]1[C@@H](O)[C@@]23[C@@H](CC[C@H]4C(=O)O[C@@H](O[C@H]2O)[C@H]43)[C@@]2(C)CCCC(C)(C)[C@@H]12 40406699 AGZDIYGEWDGBQP-ZYALCZKASA-N 436.545 2.766 0 1 IFAF C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC(=O)N3CCCCC3)[C@H](O)CC[C@H]2[C@]1(C)CO 43553764 JKWYHQOXFOMRRD-ZWALLPKMSA-N 436.593 2.856 0 1 IFAF biogenic CCC[C@H](NC1(C(=O)N[C@@H](Cc2nc(-c3ccccc3)co2)C(=O)O)CCCC1)C(=O)O 71332593 NWICWXQFBXWITN-IRXDYDNUSA-N 443.500 2.609 0 1 IFAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1CCCN(C(=O)c2csc(Nc3ccccc3)n2)C1 82081323 NFBMVOFWOKREMY-WBVHZDCISA-N 441.557 2.524 0 1 IFAF COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 95715757 YQTCIELABCKZDG-YVHKJVDXSA-N 448.585 2.692 0 1 IFAF CCCN1[C@H](C(=O)NC2CCC2)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]21 95879905 ZYBQVDVVOGRONC-LBVMUVSTSA-N 439.531 2.697 0 1 IFAF O=C(NCc1ccccc1)O[C@@H](CN1CCN(c2ccccc2)CC1)CN1CCCC1=O 103209233 QZPVIQJHAKIIGU-QHCPKHFHSA-N 436.556 2.726 0 1 IFAF Cc1nc(-n2cnn([C@@H](C)c3ccc(F)cc3)c2=O)sc1C(=O)NCc1ccccn1 113631541 BQZCMVMHOYRQFV-AWEZNQCLSA-N 438.488 2.872 0 1 IFAF O=C1C[C@@H](c2ccc(O)cc2)NCCCN(C(=O)/C=C\c2ccc(O)cc2)CCCCN1 138825897 APTGQAOJVZBXPO-QFMGALCDSA-N 437.540 2.961 0 1 IFAF CNc1nc(Nc2ccc(C(=O)N3CCN(C(=O)C4CC4)CC3)cc2OC)ncc1Cl 148807899 RUKUUGYLUPNMTJ-UHFFFAOYSA-N 444.923 2.618 0 1 IFAF COc1ccccc1N1CCN([C@H](C)CCN2C(=O)N[C@H]3c4ccccc4N[C@H]3C2=O)CC1 195349603 VQVKAYGUPIBMRC-MQNAVGNWSA-N 449.555 2.683 0 1 IFAF CO[C@H]1CC(=O)[C@@]23C(=O)N[C@@H](CC(C)C)[C@@H]2[C@@H](C)C(C)=C[C@H]3/C=C(\C)CC[C@@H](O)C1=O 238765685 GKNWQNLEUNDXAP-OXEYWYJUSA-N 431.573 2.990 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3ccc(Br)cc3[nH]2)[C@@H](C)O)cc1 586935670 FVSHMDZSEPAICF-HWPZZCPQSA-N 440.319 2.734 0 1 IFAF COc1ccc2nc(-c3cc(O)nc4ccc(S(=O)(=O)N5CCOCC5)cc34)[nH]c2c1 586959499 LEWMVFFTTJZIQD-UHFFFAOYSA-N 440.481 2.513 0 1 IFAF CCn1cc(-c2cc(C(F)F)n3nc(CCc4nc5ccnc(O)c5[nH]4)nc3n2)cn1 587130988 SOMGMBIXMBEZQS-UHFFFAOYSA-N 425.403 2.707 0 1 IFAF N[C@H](Cc1ccc(I)cc1)c1nc2ccc(S(=O)(=O)O)cc2[nH]1 587184963 HYEDAJQLPASQFR-GFCCVEGCSA-N 443.266 2.657 0 1 IFAF Cc1nc2[nH]c(C[C@H](NC(=O)OCc3ccccc3)C(=O)O)nc2cc1Br 587201727 BTRVYWMRMGQHAX-AWEZNQCLSA-N 433.262 2.951 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(C=C(c3nn[nH]n3)Oc3c(N)cccc32)N1 587791095 FGMBHWYQGDKUHB-AYLIAGHASA-N 443.280 2.895 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@@H](c2cnn([C@]3(C)CCS(=O)(=O)C3)c2)N1 587844080 LYBOKKKQWSTOOA-HWOJHCLVSA-N 442.354 2.942 0 1 IFAF Cc1c(O)ccc2c1[C@@](COC(=O)c1ccc(N)cc1)(c1ccccc1)N[C@H](C(=O)O)C2 963522596 FPQBXQGWMDSJBM-NBGIEHNGSA-N 432.476 2.982 0 1 IFAF COC(=O)c1c[nH]c2cc(CN3CCN(Cc4ccc(OC)cc4)CC3)c(C)cc2c1=O 1772605148 YURIYTKXMAUHQX-UHFFFAOYSA-N 435.524 2.950 0 1 IFAF O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2cnc3[nH]cc(Cl)c3c2)C1=O 1857611518 NTOUCDCJPJVSSW-IBGZPJMESA-N 437.258 2.793 0 1 IFAF CCCSc1nc(N2CCOCC2)c2[nH]c(=O)c(=O)n(Cc3ccc(Cl)cc3)c2n1 1857645058 CLCIEEIXYVWWFC-UHFFFAOYSA-N 447.948 2.520 0 1 IFAF COc1c2c(cc3oc(CO)c(Cc4ccc(NO)cc4)c(=O)c13)O[C@@H](C(C)(C)O)C2 2356316665 GZZHJDUMKRFIPD-LJQANCHMSA-N 427.453 2.760 0 1 IFAF COCCC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3ccccn3)[C@H](O)[C@H]2[C@@H]1C 2356319951 WFZNLLDUSYTMNI-RBKXZXEQSA-N 445.604 2.679 0 1 IFAF O=C(N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccccc4)ccc3NC(=O)[C@H]12)c1cnccn1 2356763586 KVGKHDMURIGLQQ-IRLDBZIGSA-N 439.475 2.612 0 1 IFAF CCCCN(CC)CCNS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 2493995 YYYWRVSEEOIKJX-UHFFFAOYSA-N 446.411 2.758 0 1 IFAF COc1cc(OC)c(OC)cc1CN1CCC[C@H](n2cc(C(=O)N3CCCCC3)nn2)C1 12079984 YWOVTWYLSBKMDX-SFHVURJKSA-N 443.548 2.767 0 1 IFAF CC[C@@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 13807014 LFNLOFAQFPNEEA-AABGKKOBSA-N 432.457 2.623 0 1 IFAF O=C(NCc1ccccc1F)c1ccc(N2CCC(NC[C@@H]3COCCO3)CC2)cc1 15006449 CBAWIMOGBDGPBS-JOCHJYFZSA-N 427.520 2.730 0 1 IFAF CN1CCN(c2ccc(N/C=C3\C(=O)NC(=O)c4cc(Br)ccc43)cc2)CC1 45484613 JMPJLJJURADMOT-UYRXBGFRSA-N 441.329 2.924 0 1 IFAF CC1(C)c2[nH]nc(NC(=O)c3cccc(Cl)n3)c2CN1C(=O)N1CCN2CCC[C@H]2C1 114182593 FQFNUHQYNGQBNA-ZDUSSCGKSA-N 443.939 2.661 0 1 IFAF Cc1cc(N2C[C@@H]3CN(C(=O)c4ccccc4-n4nccn4)C[C@H]3C2)nc(C(F)(F)F)n1 116824666 CGKPQJZFNDMIHC-HUUCEWRRSA-N 443.433 2.593 0 1 IFAF NC(=O)c1cccc([C@@H]2C[C@@H]3CC[C@H](C2)N3CCN(CCc2ccccc2)C(=O)CO)c1 117293996 GSSMSYOYNFKOTD-BKFWDETESA-N 435.568 2.560 0 1 IFAF N[C@@H]1CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)CC[C@@H]1O 141505386 LQASHUDUJOBHMP-DYVFJYSZSA-N 431.468 2.634 0 1 IFAF CC(C)Oc1ccc(Nc2nc(=O)n(CCO)c(=O)n2Cc2ccc(Cl)cc2)cc1 200527253 WNEKFDBSKZECEH-UHFFFAOYSA-N 430.892 2.630 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2C2(CCN(CCN3CCOCC3)CC2)N1 587771944 GWZNFDMLLLRWDC-OAHLLOKOSA-N 426.374 2.746 0 1 IFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(O[C@H]4COC5(CNC5)C4)cc3)sc2n1 1857581123 VQHOZOVCMZMAFY-QGZVFWFLSA-N 438.553 2.669 0 1 IFAF COc1cc(CCc2cc(=NC(=O)N3CCCc4ccc(C=O)nc43)[nH][nH]2)cc(OC)c1 1857649043 RZZVBWUSLJOAEN-UHFFFAOYSA-N 435.484 2.826 0 1 IFAF COc1cc(C[C@@H]2C(=O)O[C@H](OC)[C@@H]2Cc2ccc3c(c2)OCO3)cc(OC)c1OC 2356512485 VNANGTQGDNXBKZ-PXAQALGRSA-N 430.453 2.988 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCC(c3nnc(SCCN4CCCC4)n3C)CC2)cc1 13565100 UTBQINAEOFOKHC-UHFFFAOYSA-N 449.646 2.880 0 3 IFAF CCCCOc1ccc(S(=O)(=O)NC(=O)[C@@]2(C)CCN2C(=O)c2c(C)noc2C)cc1 61898853 GIBWZZAIQBDUQD-OAQYLSRUSA-N 449.529 2.580 0 3 IFAF COC(=O)[C@]1(C)N[C@H](c2ccc(-c3cccc(Cl)c3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 61959792 SVNPZZLDSXJADS-FZONSQQESA-N 442.899 2.823 0 3 IFAF CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CCN(C2CCCCCC2)CC1 84726338 YVVNIQVPRJNGBM-QHCPKHFHSA-N 426.605 2.763 0 1 IFAF CO[C@H]1CN(C)C(=O)c2cc(NC(=O)NC3CCCC3)ccc2OC[C@@H](C)NC[C@H]1C 95661068 CYBXXMFHQYVKCO-ZOCZFRKYSA-N 432.565 2.844 0 1 IFAF O=C(Nc1ccc(C(F)(F)F)cc1)N[C@@H]1C=C[C@H](CC(=O)N2CCCCC2)O[C@@H]1CO 95668478 WYLNQZCZILOHII-KZNAEPCWSA-N 441.450 2.914 0 1 IFAF COc1cc(-c2c(C(=O)c3ccc(F)cc3)[nH]c3[nH]c(=O)[nH]c(=O)c23)cc(OC)c1OC 96921755 ILESXEROUBTIIH-UHFFFAOYSA-N 439.399 2.607 0 1 IFAF CCN1CCN(CCc2ccc(-c3cc4ncn(C)c(=O)c4c(NC(C)C)n3)cc2)CC1 115625250 HFCNUYUOXXAHLN-UHFFFAOYSA-N 434.588 2.996 0 1 IFAF Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)N[C@@H]2CCS(=O)(=O)C2)cn1 142323151 ZLFKJACVTUOGRN-QGZVFWFLSA-N 427.482 2.541 0 1 IFAF CS(=O)(=O)Nc1cccc(-c2ccc3ncc(-c4ccc(S(C)(=O)=O)cc4)n3n2)c1 169306665 DTGFLKDHSSHONL-UHFFFAOYSA-N 442.522 2.838 0 1 IFAF CC(=O)N[C@@H](C)c1ccc(O[C@@H]2CCN(c3cc(N4CCOCC4)ncc3F)C2)cc1 169709895 GLCCCOQDYSVXAQ-OXJNMPFZSA-N 428.508 2.912 0 1 IFAF CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)c3[nH]ncc3Cl)ccc2F)CCS1(=O)=O 201832221 LPABWOWSVKZMET-SFHVURJKSA-N 441.916 2.624 0 1 IFAF O=C([C@H]1CN(c2ccc3[nH]c(-c4cccc(C(F)F)n4)nc3n2)CCO1)N1CCCC1 221408276 YSAGTNMTJDXPIH-MRXNPFEDSA-N 428.443 2.785 0 1 IFAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2c(S)nc(S)nc2[nH]1 586938095 UQAIVALMTFDKLT-SNVBAGLBSA-N 427.602 2.703 0 1 IFAF NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)NCCc4cccs4)cc3)nc2c1 586944166 MWOKMWPZLQXVGS-UHFFFAOYSA-N 426.523 2.911 0 1 IFAF CN(C)S(=O)(=O)c1cccc2nc(C[C@H](N)c3ccc(Br)cc3F)[nH]c12 587144206 JIDYYDINYADCLR-ZDUSSCGKSA-N 441.326 2.957 0 1 IFAF CCCc1c(O)ccc2c1O[C@](C)(Cn1nnc(C(=O)OCC)c1C(=O)OCC)CC2=O 587480885 WSIKCNHENKGLKL-QFIPXVFZSA-N 445.472 2.714 0 1 IFAF COc1cc(-c2ccc(C(F)(F)F)nc2)nn1C(=O)Cc1ccc(-n2cnnn2)cc1 587869855 PIEPCRCOUKCBQW-UHFFFAOYSA-N 429.362 2.831 0 1 IFAF Nc1ncc(-c2cc(N3CCCOCC3)nc(N3CCC(F)(F)C3)n2)cc1OC(F)F 653685051 QTHGIRRWCYXJPG-UHFFFAOYSA-N 442.417 2.794 0 1 IFAF CC(C)(O)CC(=O)N1C[C@H]2CN(c3cccc4c3cnn4-c3ccccc3F)C(=O)[C@H]2C1 653845408 RLXGMHWKXRLKHB-RDJZCZTQSA-N 436.487 2.747 0 1 IFAF Cc1c(C(=O)N2CC[C@](O)(c3ccccc3)C[C@@H]2C)cnn1-c1nc(O)c2c(n1)CCC2 1857590782 IYDKZHRQPOKJFB-IZHWHUGBSA-N 433.512 2.677 0 1 IFAF C[C@H](C(=O)NC1CCCCC1)[C@@H]1CC[C@]2(C)CC[C@H](NS(C)(=O)=O)[C@H](C)[C@@H]2[C@@H]1O 2356315629 DMIMAKNMSOGHJQ-UTYBRGGASA-N 428.639 2.813 0 1 IFAF CC1=CC(=O)O[C@H]2C[C@@H](CC[C@H](C)C=CCC1)O[C@](O)([C@H]1CSC(=O)N1CO)C2 2356456723 OFLWPNGXBLYXIX-OACYRQNASA-N 425.547 2.966 0 1 IFAF COC(=O)[C@@H]1C[C@@]23C4=C(CC[C@@H]41)CC[C@H]1CN4C[C@H](C)[C@H](C[C@H](O)[C@@]12COC(C)=O)[C@H]43 2356857043 SGBDRJVGMPDBGK-KYBVYNMESA-N 429.557 2.547 0 1 IFAF CCOC(=O)[C@H]1[C@H]2COc3ccccc3[C@@H]2N2C(=O)CN(Cc3ccccc3)C(=O)[C@@]12C 61949425 BSMHWEVFPKXVBI-LLHPUKMZSA-N 434.492 2.559 0 3 IFAF COc1cc(-c2oc3c(OC)c(OC)c(OC)c(O)c3c(=O)c2OC)cc(O)c1OC 14616666 GIEYELPGDHOPHM-UHFFFAOYSA-N 434.397 2.923 0 1 IFAF biogenic NCCc1cn(S(=O)(=O)c2ccccc2I)c2ccccc12 14975902 OSMVHYMSKLVMLP-UHFFFAOYSA-N 426.279 2.984 0 1 IFAF O=C(NCCCN(CCO)CCNC(=O)OCc1ccccc1)OCc1ccccc1 26385648 TUXYCYWGPMLXDF-UHFFFAOYSA-N 429.517 2.524 0 1 IFAF C=C1C(=O)C2=C[C@H]1CCC(=O)[C@@]1(C)[C@@H](C[C@H]2O)C(C)(C)[C@@H](OC(C)=O)C[C@H]1OC(C)=O 34012400 XZIWCGKVUXCSPI-XMVWJXFRSA-N 432.513 2.698 0 1 IFAF biogenic CN1CCN(CC(=O)N[C@]2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)ccc32)CC1 95552039 UVEJEVSQFOAZAP-NRFANRHFSA-N 433.339 2.553 0 1 IFAF O=C(NCC[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1)Nc1ccc(C(F)(F)F)cc1 95662542 OXZQWOWZCAUFPZ-ZACQAIPSSA-N 429.439 2.652 0 1 IFAF CCC(=O)N1CC2(CN(Cc3ccncc3)C2)c2c(n(C)c3cc(OC)ccc23)[C@@H]1CO 95868478 NIAOHFJLWKKGHC-NRFANRHFSA-N 434.540 2.621 0 1 IFAF CCS(=O)(=O)c1ccc2oc(N3CCC(C(=O)N[C@H]4CCC[C@H](CO)C4)CC3)nc2c1 96271075 VRZNRDCBJZVNSX-RDJZCZTQSA-N 449.573 2.505 0 1 IFAF CCc1ncc(F)cc1[C@@H]1CCCN1c1ccn2ncc(C(=O)N[C@H]3CC[C@H](O)C3)c2n1 169704266 YFZGYNMBIQOANX-FTRWYGJKSA-N 438.507 2.811 0 1 IFAF Oc1nc(O)c(I)c(-c2nc3ccc(OC(F)(F)F)cc3[nH]2)n1 587183180 WFWDUBDGELEFAK-UHFFFAOYSA-N 438.103 2.934 0 1 IFAF CCN(CC)c1ccc(-c2nn(C(=O)[C@@H]3CC(=O)N(C)C3)c(=O)c3ccccc23)c(O)c1 587667931 VPZHYUQSHIVZBV-OAHLLOKOSA-N 434.496 2.734 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn([C@H]3CCS(=O)(=O)C3)c2)N1 587847340 WKQTWSXIFWQWQE-PGQWDYDZSA-N 428.327 2.768 0 1 IFAF NS(=O)(=O)c1ccc(Oc2ccc(F)c(Cl)c2)c(CN2C[C@H]3CNC[C@@H]3C2)c1 1911580247 XVARAONFKADVNK-ZIAGYGMSSA-N 425.913 2.570 0 1 IFAF C[C@]1(O)CCN(C(=O)N2CCOCC2)[C@H](c2ccccc2)[C@H]1NC(=O)c1ccc(F)cc1 2356289281 SGOQZBCFPRJGFK-LGVFNWMJSA-N 441.503 2.574 0 1 IFAF COc1ccc(-n2c(=O)c(CCc3ccccc3)nc3cnc(N4CCOCC4)nc32)cc1 4238958 IJGNYDUQDVAFTM-UHFFFAOYSA-N 443.507 2.806 0 1 IFAF COc1cc([C@H]2Oc3c(c(OC)cc4ccc(=O)oc34)O[C@H]2COC(C)=O)ccc1O 13400431 OPHOIUCADFRJAM-PKOBYXMFSA-N 428.393 2.960 0 1 IFAF biogenic COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H]3CCNC3)c2=O)c1 13553306 JSEWNRZOBBMHTH-MRXNPFEDSA-N 427.451 2.855 0 1 IFAF O=C(CCCOc1ccc2nc3[nH]c(=O)[nH]c3cc2c1)N1CCN(c2ccccc2)CC1 13725930 WAEGLNICSZBTBF-UHFFFAOYSA-N 431.496 2.912 0 1 IFAF COCCCNC(=O)[C@@H](CC(C)C)N1C(=O)N2CCc3c([nH]c4ccccc34)[C@@]2(C)C1=O 15957441 YKWPKKFJCDNUIB-DVECYGJZSA-N 440.544 2.771 0 1 IFAF biogenic CN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1 40698219 NVQATEKCHLOWBW-UHFFFAOYSA-N 443.569 2.535 0 1 IFAF CN(C)CCN(C)C(=O)c1ccc2c(c1)C[C@@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1)CO2 40934595 WFPIXXHOAALQOF-HXUWFJFHSA-N 447.539 2.900 0 1 IFAF COc1cc(Cc2cnc(N)nc2N)cc(/C=C/C(=O)N2Cc3ccccc3C=N2)c1OC 43009190 MBIDZIJEACDFQR-BQYQJAHWSA-N 444.495 2.639 0 1 IFAF O=C(Nc1cccc(I)c1)c1cncc(N2C[C@@H]3CNC[C@@H]3C2)c1 73157165 ASWDXEFDHPPGDW-OKILXGFUSA-N 434.281 2.594 0 1 IFAF CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)c3ccccc3)C4)cc2)CC1 95603908 TXBJIOWQTZOEQT-UHFFFAOYSA-N 430.512 2.570 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C(=O)C2CC2)Oc2ncc(C3=CCCC3)cc2C1=O 95701566 VYSZTMGQWVOUHX-VWKPWSFCSA-N 427.545 2.737 0 1 IFAF O=C(NC1CCCCC1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccnc3)cc1)[C@@H]2CO 95798403 JHLLNRPLECHPJE-AOHZBQACSA-N 434.540 2.762 0 1 IFAF COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)CC1CC1)CC31CN(C(=O)CC2CC2)C1 95865093 NNYDMGSDDIQUMB-HXUWFJFHSA-N 437.540 2.732 0 1 IFAF COc1ccccc1-c1cn(CC[C@H]2CC[C@H](NC(=O)C3CCCCC3)[C@H](CO)O2)nn1 95905054 CLHWPOAUJXNTFQ-RFWXGWTQSA-N 442.560 2.949 0 1 IFAF CCc1nnc(NC(=O)C2CCC(C/N=c3/c(N4CCC(C)CC4)c(O)c3=O)CC2)s1 101683306 CIXUBQZNTZFRAD-QJOMJCCJSA-N 445.589 2.624 0 1 IFAF N[C@H]1C[C@@H](O)CN(c2ccncc2NC(=O)c2csc(-c3c(F)cccc3F)n2)C1 169706489 PRLYAWMVWDZNRR-NWDGAFQWSA-N 431.468 2.634 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1[C@H]2CC[C@@H]1C[C@H]2Nc1cnc(C(F)(F)F)cn1 226050471 OFWIILUUJMRMOZ-XPKDYRNWSA-N 429.406 2.934 0 1 IFAF CN(Cc1nc2cc(Br)cc(C(=O)O)c2[nH]1)S(=O)(=O)c1ccc(F)cc1 587169697 HUCFCUCNHHYJOI-UHFFFAOYSA-N 442.266 2.983 0 1 IFAF COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)[C@H]4C1)[C@@H](C2)C3=O 587439061 SRIUAXXYNNXJDX-ZQFVLUSNSA-N 429.469 2.912 0 1 IFAF O=C1CCC(=O)N1C[C@H]1CN(c2ccc(-n3cc(-c4ccccn4)cn3)c(F)c2)C(=O)O1 653793216 LNMKMUSJVSPOPI-MRXNPFEDSA-N 435.415 2.548 0 1 IFAF Oc1nc(N2CCOCC2)nc(NCCN2CCCC2)c1-c1nc2ccccc2s1 1772577316 QJBNDGLDBZRLGY-UHFFFAOYSA-N 426.546 2.803 0 1 IFAF CCOC(=O)C1=C(N)Oc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 1857655720 WDBRKSHZKKDHSH-GOSISDBHSA-N 429.425 2.699 0 1 IFAF O=C1N(Cc2nc3ccccc3n2CCCCO)CN(c2ccccc2)C12CCNCC2 1857748639 HELWBRWUHUEZGG-UHFFFAOYSA-N 433.556 2.737 0 1 IFAF CCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O 29056243 PJJLCMDBCYNWAQ-UHFFFAOYSA-N 432.406 2.857 0 1 IFAF CCCN(CCC)C(=O)c1cc(-c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)on1 71928043 LHXZQBUGYCLRNS-UHFFFAOYSA-N 435.546 2.933 0 1 IFAF Cc1ccc(-c2ccc([C@H]3[C@H]4CN(C(=O)Cc5ccccn5)CC(=O)N4[C@H]3CO)cc2)cc1 95866425 XKMPTVKEVIBDKA-DXBVXKBHSA-N 441.531 2.797 0 1 IFAF O=C1[C@H]2Oc3c(O)ccc4c3[C@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)CC12Cc1ccccc1C2 100793068 WLGQGKOZUDOESI-IMTSTJBXSA-N 443.543 2.921 0 1 IFAF NC(=O)c1cc(OCCN2CCCOC2=O)cc2c1-c1ccccc1[C@]2(O)C(F)(F)F 144909129 YQJXUCSMBYMUSD-HXUWFJFHSA-N 436.386 2.785 0 1 IFAF O=C(O)c1cc(OCCCSc2nc(-c3ccccc3)cc(=O)[nH]2)cc(C(=O)O)n1 169327752 LYMONOJPJZVJGQ-UHFFFAOYSA-N 427.438 2.790 0 1 IFAF CC(C)OC(=O)c1cc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)O)cc(C(=O)OC(C)C)c1 169687310 XBGRXJILLRDHNG-BSDSXHPESA-N 433.457 2.634 0 1 IFAF CCC(CC)(NC(=O)c1ccc(C2CC2)c(OCC[C@@H](O)C(F)(F)F)n1)C(=O)NC 206687298 WAURBFCYKNFRDO-OAHLLOKOSA-N 431.455 2.686 0 1 IFAF CC(C)(Cc1ccc(C(=O)Oc2ccc(C(=N)N)cc2F)s1)C(=O)NC1(C(=O)O)CC1 261144581 NQWKELPUBUTTAS-UHFFFAOYSA-N 447.488 2.693 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)c(Cl)nc3[nH]2)[C@H](C)O)cc1 586935197 CMELKJGNANXYEX-SDBXPKJASA-N 431.301 2.674 0 1 IFAF Cn1nc(-c2nc3c(Cl)cnc(Cl)c3[nH]2)c(I)c1C(=O)O 587179787 GGXMHABBEDNHFX-UHFFFAOYSA-N 438.012 2.968 0 1 IFAF COc1cc2c3c(c1)O[C@]1(c4c(O)cc(O)cc4O[C@@]1(O)Cc1ccc(O)cc1)[C@@H](C2)C3=O 587448016 BAEJEYFMZXLISK-HDBFHEOPSA-N 448.427 2.779 0 1 IFAF CN1[C@@H](C(=O)O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)c2ccccc2S1(=O)=O 587531131 JUKJBFDHIKXCCY-UNMCSNQZSA-N 427.478 2.513 0 1 IFAF C[C@@H]1Cc2cc(Br)c(F)cc2[C@H](c2cnn([C@H]3CCS(=O)(=O)C3)c2)N1 587843966 KXCCMFWWCQHKFM-PGQWDYDZSA-N 428.327 2.768 0 1 IFAF Cn1c(O)ncc([C@@]2(C)c3ccc4c(c3CCN2C(=O)OC(C)(C)C)NCCC4)c1=O 961744933 BDKKLWUYYDRWMK-HSZRJFAPSA-N 426.517 2.901 0 1 IFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ccc(F)cc2)n1 1857611688 QKCZSIVFTZQMBT-QGZVFWFLSA-N 430.480 2.735 0 1 IFAF COC(=O)C1=C(CO[C@H]2CCOC2)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1 1857617860 FIBZYWKZAVWEQZ-BTYIYWSLSA-N 431.489 2.780 0 1 IFAF O=C(Cc1ccccc1)N1N=C(c2ccc(N3CCOCC3)cc2)C[C@]1(O)C(F)(F)F 1857753131 PMYOFHGAKHQYOX-NRFANRHFSA-N 433.430 2.953 0 1 IFAF COC(=O)C1=CO[C@H](C)[C@@H]2CNCCc3c([nH]c4cc(OC)c(OC)cc34)C(=O)C[C@H]12 2356398839 FGMDNSOIDGMRBU-INWMFGNUSA-N 428.485 2.612 0 1 IFAF CN(C)CCCNC(=O)COC1=CC2=C3C=CNc4c3n(c(=O)c3ccccc43)[C]2C=C1 2356826642 OMHPSNASUKVBDF-UHFFFAOYSA-N 429.500 2.626 0 1 IFAF CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NC[C@H]3CCCN3CC)c21 2459214 HCDWVCUANCUKLS-OAHLLOKOSA-N 444.395 2.511 0 3 IFAF O=C(Nc1ccc2c(c1)OCCO2)[C@H]1c2ccccc2OCC(=O)N1Cc1ccccn1 95568984 NXGJRVMWSFDXAP-HSZRJFAPSA-N 431.448 2.954 0 3 IFAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)NCc3ccccc3N)N(C(=O)c3ccco3)C2)c1 785527 TXBPQRDUYDLMEQ-IRLDBZIGSA-N 449.507 2.987 0 1 IFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@H]2C(=O)N[C@@H](C)CN(C)C)c(OC)c1OC 4049004 QJHOJMCVAAMFHG-DLVCFXQMSA-N 441.528 2.871 0 1 IFAF CC(C)(C)c1cccc(CN[C@H]2C[S@](=O)C[C@@H](Cc3cc(O)c(N)c(F)c3)[C@@H]2O)c1 169300297 KNBBTCRFFYVMIG-CTLVIRCOSA-N 434.577 2.851 0 1 IFAF COc1cc2c(c(OC)c1)[C@H]1[C@H]3CCC[C@@H](C(=O)N1CC2)N3S(=O)(=O)c1ccccc1 169362892 GTKIJKRXGXRCQI-XQBPLPMBSA-N 442.537 2.755 0 1 IFAF NC(=O)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1 586950704 AUWVLVIMOUSYCA-UHFFFAOYSA-N 435.303 2.532 0 1 IFAF O=C1NC(=O)[C@]2(C3CCC3)Cc3ccccc3[C@]3(CCS(=O)(=O)c4ccc(F)cc43)N12 962626561 BUTHEICFGOLKSN-XZOQPEGZSA-N 440.496 2.894 0 1 IFAF COc1cnc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(=N)N4)n2)c(C)c1 1772617011 NIJBHFCCBZSVIL-ZKTNFTSUSA-N 433.559 2.999 0 1 IFAF C[C@]1(O)CCN(C(=O)N2CCOCC2)[C@H](c2cccs2)[C@H]1NC(=O)c1ccc(F)cc1 2356288349 BCGQRCXAXNKMIN-KNKQGSTJSA-N 447.532 2.636 0 1 IFAF CC1(C)C[C@H](NC[C@@H]2CCCO2)c2cc(C(=O)NCCCN3CCCC3=O)ccc2O1 2488005 BUZQNLDBFSPRRZ-ICSRJNTNSA-N 429.561 2.800 0 1 IFAF COc1cc2c(cc1OC)n(CC(=O)N[C@H]1CCC[C@H](C)[C@@H]1C)n1c(C)cc(=O)nc21 4585719 RSWNBAOCGLPMLX-QRTARXTBSA-N 426.517 2.916 0 1 IFAF N=C(N)N1CCc2ccc(SCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1 13644409 OACBHALLIZRWHF-UHFFFAOYSA-N 425.558 2.797 0 1 IFAF COc1c(CN2CC[C@H]3CCCN[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 22780665 FKSGEKIXJAJHJF-YJYMSZOUSA-N 429.492 2.756 0 1 IFAF biogenic COc1cc([C@H]2c3cc4c(cc3C[C@@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC(C)=O 26722013 AKGBMFQXMWKUPB-PUCZYUMASA-N 426.421 2.835 0 1 IFAF Nc1nc(Oc2cccc3[nH]c(=O)c(N)nc23)cc(-c2ccc(C(F)(F)F)cc2N)n1 40894811 JZMOAZXNIHAUEN-UHFFFAOYSA-N 429.362 2.938 0 1 IFAF COc1ccc2nccc([C@@H](O)CN3CCC(NC[C@H](O)Cc4ccccc4)CC3)c2c1 45322801 SBYIPRFXNOLEKF-RLWLMLJZSA-N 435.568 2.934 0 1 IFAF Cc1cnc(N[C@@H](CO)CC2CC2)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2ccccc2)c1 87612984 OYXVGEWHJNQISC-TZIWHRDSSA-N 435.528 2.816 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1C=C[C@@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO 95676173 WADXMENNSPGANR-FDGCKHTNSA-N 439.512 2.769 0 1 IFAF O=C(CCc1cccc(O)c1)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1 96283573 AHJJFIGHBOPXKV-UHFFFAOYSA-N 425.510 2.771 0 1 IFAF COc1ncc(C(=O)Nc2cccc([C@@H](C)Nc3ncnc4c(C(N)=O)cccc34)c2)cn1 114346111 ABXUNSYTKULRPM-CYBMUJFWSA-N 443.467 2.953 0 1 IFAF CCc1ncc(F)cc1[C@H]1CCCN1c1ccn2ncc(C(=O)N[C@H]3CC[C@H](O)C3)c2n1 169704267 YFZGYNMBIQOANX-TWOQFEAHSA-N 438.507 2.811 0 1 IFAF CN(C)C(=O)c1cc2cnc(Nc3ccc(N4C[C@@H]5C[C@]5(N)C4)cn3)nc2n1C1CCCC1 203616469 IDEHOUYXOQLYHG-FYSMJZIKSA-N 446.559 2.924 0 1 IFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N(CCCc2ccccc2)C(=N)N)[C@H]1NC(C)=O 299836923 OTCRDVYALLIGLU-BHDDXSALSA-N 444.576 2.676 0 1 IFAF COC(=O)C1=NN(c2cccc(Cl)c2)C(=O)C[C@@]12CC(=O)c1cc(C)cc(N)c1O2 587378254 NFUCSUHXGUBCOL-NRFANRHFSA-N 427.844 2.901 0 1 IFAF CCn1cc([C@]2(CN3CCOCC3)Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587582573 PYYRYZJENXPSIG-URXFXBBRSA-N 435.480 2.798 0 1 IFAF CNC(=O)c1ccc(-c2nn3c(Cc4ccc5cccnc5c4)cnc3[nH]c2=O)cc1F 1772620113 CMGOMYYVKKYNAO-UHFFFAOYSA-N 428.427 2.722 0 1 IFAF COc1ccccc1OCCN1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2F)C1 1772651971 HBZFSFAXSBIDRP-CQSZACIVSA-N 428.913 2.919 0 1 IFAF CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC)[C@@H]1C(=O)OCC(=O)N1CCCC[C@H]1C 1857626932 MYBKYZYJHVGDDO-YJYMSZOUSA-N 436.505 2.665 0 1 IFAF O=C(Cn1[nH]cc2c3ccccc3nc-2c1=O)NCC1CCN(Cc2ccc(F)cc2)CC1 15962625 PVVQOANSXYNGAQ-UHFFFAOYSA-N 447.514 2.997 0 3 IFAF Cc1ccc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)cc1Cl 20487661 ZHVFZSHUOOSFOX-UHFFFAOYSA-N 447.742 2.695 0 3 IFAF CC(=O)O[C@@H]1CC[C@@]23C(=O)O[C@]45CC[C@@H](C6=CC(=O)OC6)[C@@]4(C)CC[C@@H]2[C@@H]5CC[C@@]3(O)C1 299872649 RPIVIODUUUOQDD-XRLFCKSVSA-N 444.524 2.835 0 3 IFAF in-vitro CNC(=O)N(CCCOC)[C@@H]1CC(C)(C)Oc2ccc(C(=O)NC[C@@H]3CCCO3)cc21 2487450 XHWDZMQRTRJNHD-PKOBYXMFSA-N 433.549 2.876 0 1 IFAF C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1 13804080 DOIKJELPDLOURI-IVZQSRNASA-N 448.441 2.904 0 1 IFAF COc1c(N2CC[C@](CF)(CN(C)C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 27559383 GBMIWVMMLVLNAY-QFIPXVFZSA-N 435.471 2.910 0 1 IFAF CNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O 28524003 ZVDXMVLKAYBGOS-WTRWFAFPSA-N 447.484 2.793 0 1 IFAF CCOCCn1nc(C)c2nc(N3CCC(C(=O)O)CC3)nc(Nc3cc(C)ccn3)c21 49069020 GJIPNAIUFBLBDU-UHFFFAOYSA-N 439.520 2.919 0 1 IFAF COc1ccc(OCC(=O)N2CCC3(CC2)CN(Cc2ccc(-n4nccn4)cc2)C3)cc1 84653387 IAZASEBIEQOFAV-UHFFFAOYSA-N 447.539 2.779 0 1 IFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C 95713183 SKHAORVCGMNVMQ-QYWGDWMGSA-N 443.519 2.976 0 1 IFAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(Br)cc3)[C@@H]2C1 95871471 RZDAJEOWHOVTSN-YQVWRLOYSA-N 448.292 2.791 0 1 IFAF CCCNC(=O)[C@H]1[C@H]2c3ccc(-c4cccc(F)c4)c(=O)n3C[C@@H]([C@@H]1CO)N2CCC 95880119 VBHKDJMBJAWEPH-VXSCBNMQSA-N 427.520 2.554 0 1 IFAF CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1 95903024 HTNOASUNFPMBNX-FDGCKHTNSA-N 443.475 2.942 0 1 IFAF O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cccc(-n3cn[nH]c3=O)c2)no1 144606832 RCRGFVILDBSXOX-LJQANCHMSA-N 446.467 2.743 0 1 IFAF C/C=C(\C)C(=O)N1C[C@H](OCc2cccc(OC)c2)C[C@@H]1C(=O)N[C@H]1CCCC[C@H]1O 299879349 KOOCZKFKIXSSHN-JOGDFGRKSA-N 430.545 2.567 0 1 IFAF COc1cc(CN2CCN(C)CC2)c2cc3n(cc-2c1=O)CCc1cc2c(cc1-3)OCO2 377848961 QCJGJNIZMXHAHF-UHFFFAOYSA-N 433.508 2.661 0 1 IFAF COCCNC(=O)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(-c2ccc(C(C)(C)C)cc2)nn1 2356765022 JDNQDTRQRJSFDB-SESVDKBCSA-N 425.577 2.716 0 1 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2cccs2)CCN1C(=O)C1(c2ccc(Cl)cc2)CC1 61926696 CDFCSMSWRFEZOG-SFHVURJKSA-N 438.958 2.929 0 3 IFAF O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)NC1CCCC1)C1CCCCC1)c1ccccn1 198920736 BFTFISUWPGXVQD-SFTDATJTSA-N 426.561 2.810 0 3 IFAF CCCCO[C@H]1C[C@@H](C(=O)NCc2ccccc2N)N(C(=O)Cc2ccccc2OC)C1 4202219 HKKFCJNLODWJLW-UNMCSNQZSA-N 439.556 2.923 0 1 IFAF CCN(CC)CCNC(=O)CSc1nc2nc(C)c(Cc3ccccc3)c(C)n2n1 4875458 YSFDMDOHGGUMRM-UHFFFAOYSA-N 426.590 2.882 0 1 IFAF O=C1c2ccccc2C(=O)N1CCn1c(=O)c2ccccc2c(=O)n1Cc1ccccc1 13559963 QQIBMZAMFFACSP-UHFFFAOYSA-N 425.444 2.508 0 1 IFAF CN(C)CCCc1c(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)[nH]c2c1CCCC2 13588462 IEPMVWBLBHHMSU-AQTBWJFISA-N 428.558 2.528 0 1 IFAF Cc1cccc2c1O[P@@](=O)(OC[C@@H]1C[C@H](F)[C@@H](n3cnc4c(=O)[nH]cnc43)O1)OC2 29391558 IYKVVAGXWCLMQP-DRJWZOFPSA-N 436.336 2.788 0 1 IFAF O=S(=O)(O)CCS(=O)(=O)c1ccc(N2CCC(c3ccc(Cl)cc3)=N2)cc1 31374677 OIROPDNJRVTHOO-UHFFFAOYSA-N 428.919 2.616 0 1 IFAF COC(=O)[C@@H]1C[C@@H](N(C)C(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C 36221591 FCIZZXSACGJLQG-MNGRFEMPSA-N 445.512 2.915 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@H]1CO 95676168 WADXMENNSPGANR-ZMUPPCTCSA-N 439.512 2.769 0 1 IFAF O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccc(Cn2cnc3ccccc32)cc1 140386396 FDABCCAYKRYDMJ-FNCFHUAMSA-N 438.487 2.783 0 1 IFAF Cc1ccc([C@@]2(O)CCOC[C@@H]2O)cc1-c1nnc2c(C)nc3ccc(C4CC4)nc3n12 145748417 CYFNFWBPQBWVDR-RDPSFJRHSA-N 431.496 2.803 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cc2cccc(-n3cccn3)c2)c1 205648568 GSBLIJRKLPIUPS-OAQYLSRUSA-N 428.496 2.845 0 1 IFAF Cc1ccc(-c2noc([C@@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4[C@@H](C)O)n3)n2)cc1F 221667413 SNSAPFWSGVJLEA-UEKVPHQBSA-N 446.414 2.992 0 1 IFAF COc1cnc2ccc(=O)n(CCN3CCC(NC(=S)Nc4ccccc4)CC3)c2c1 299823283 FMLDDRBKXDMEGF-UHFFFAOYSA-N 437.569 2.856 0 1 IFAF CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2C[C@@H](OC(C)=O)[C@]2(C)[C@H](C(C)=O)CC(=O)[C@@]32O)C1 2356374619 ALALBVUUFRFIAM-NOHKAHEZSA-N 446.540 2.922 0 1 IFAF C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1Cc1sc(=N)[nH]c1[C@H]2CC(=O)Nc1cccc(O)c1 2356811576 BPNZZHDNXIVLAP-MOTVZJEFSA-N 431.558 2.706 0 1 IFAF COc1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(C5CCCC5)n4)CO[C@@H]23)cc1 2356863959 VJNJLGTUMHDCDL-BQJUDKOJSA-N 439.516 2.911 0 1 IFAF COc1cc(NC(=O)Cn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc(OC)c1OC 61945202 YEXWXVKFDKSGQG-UHFFFAOYSA-N 439.472 2.812 0 3 IFAF CCN(c1nc(C)nc(N2CCOCC2)n1)c1c(Br)cc(OC)cc1OC 13794549 FKWFEXHQWCTXFD-UHFFFAOYSA-N 438.326 2.954 0 1 IFAF CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cncs1)n2CCC(N)=O 40936089 LIBMQZDDTQCBJD-UHFFFAOYSA-N 448.508 2.897 0 1 IFAF CCO[C@@H](Cc1cccc(C2=NO[C@@H](c3ccc(OS(C)(=O)=O)cc3)C2)c1)C(=O)O 40938298 JNPBOHQFVOEQCH-UXHICEINSA-N 433.482 2.923 0 1 IFAF O=C(CN1CCN(c2ccnc(NCCc3ccc(Cl)cc3)n2)CC1)N1CCCCC1 71318182 UGDOVVZYCODAOQ-UHFFFAOYSA-N 442.995 2.919 0 1 IFAF CC(C)[C@@H]1COc2c(NCCNc3ccccn3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23 72124605 ZIRAHAUOVJHDAU-ZDUSSCGKSA-N 441.463 2.930 0 1 IFAF CCCNC(=O)N1C[C@H](C)[C@H](OC)CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H]1C 95688168 IYBONAPYVNZMDF-GCKMJXCFSA-N 448.564 2.571 0 1 IFAF O=C1[C@@H]2[C@@H](C(=O)N1OCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)[C@H]1C=C[C@H]2C1 101050080 SDJKZQGULMYBGL-LNMJFAINSA-N 435.446 2.566 0 1 IFAF CCOC(=O)N1CCC(/N=c2/c(N3CCC(Cc4ccccc4)CC3)c(O)c2=O)CC1 103533179 HQMFPWAXGFGOOJ-QQTULTPQSA-N 425.529 2.609 0 1 IFAF COc1cc(/C=C\C(=O)O[C@@H]2C[C@H]3C[C@@H](OC(=O)C(C)C)C[C@@H]2N3)cc(OC)c1OC 238759688 QUYJOIZAOXSNIJ-CAGPAELDSA-N 433.501 2.730 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)c2c(O)cc(O)cc2O[C@]1(O)Cc1ccc(O)cc1 587413505 RIWXMAHSORTYAM-DNQXCXABSA-N 435.432 2.878 0 1 IFAF O=C(O)[C@H](Cc1c[nH]c2ccccc12)N[C@@H](c1ncc[nH]1)c1nnnn1C1CCCCC1 1857550869 BLSDVQUGXWXRAV-OALUTQOASA-N 434.504 2.758 0 1 IFAF O=S(=O)(Nc1ccccc1-c1cn(-c2ccc(Cl)cc2)nn1)c1cnc(O)nc1O 1857599870 UMRBZLMDSUQLMM-UHFFFAOYSA-N 444.860 2.590 0 1 IFAF CCN1C(=O)[C@H]2[C@@H](C1=O)[C@@H](c1ccc(C)cc1)N[C@]21CCCN(Cc2ccccc2)C1=O 61921234 ITXMSDJPZWRYTG-PIXQIBFHSA-N 431.536 2.822 0 3 IFAF CCc1cc(Nc2cc(=O)n(CC3CCN(C(=O)c4ccno4)CC3)c(=O)[nH]2)ccc1C 3630016 VYWWOMJYKDJWQT-UHFFFAOYSA-N 437.500 2.691 0 1 IFAF COc1cc(CN2CCC[C@H](n3cc(C(=O)N4CCCCC4)nn3)C2)cc(OC)c1OC 12126180 AIOJGDIPHMLQHU-SFHVURJKSA-N 443.548 2.767 0 1 IFAF COc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1N1CCN(C)CC1 28525691 AOENLUNXEDMDRT-UHFFFAOYSA-N 427.524 2.940 0 1 IFAF CC(C)(C)c1nc(N2CCN(CCCCn3cccnc3=O)CC2)cc(C(F)(F)F)n1 28567700 NDOUOJYZWZVNBL-UHFFFAOYSA-N 438.498 2.952 0 1 IFAF COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)Nc2ccccc2F)cc1OC 40407245 NTWBLXIKHNDWTO-YRYLYKBFSA-N 430.432 2.844 0 1 IFAF Cc1nc([C@@H](NC(=O)C(=O)Nc2ccc(Cl)cc2)[C@@H]2CCCCN2)sc1CCO 84757164 CXKXTRRHRJSSBG-RDJZCZTQSA-N 436.965 2.578 0 1 IFAF in-vitro COc1ccc(NC(C)=O)c(OC[C@@H](N)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1 95590616 VJDQUMOMMQQPTR-IBGZPJMESA-N 443.519 2.969 0 1 IFAF O=C(c1cccnc1)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(-c4ccccc4F)cc3)[C@@H]2C1 95795285 CSXAVIOBTDLUSY-FIXSFTCYSA-N 431.467 2.699 0 1 IFAF CN(C)C(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)C4CCCC4)cc3C(=O)N2C)O1 95796976 XPKHBHSMJCFLDQ-QFUCXCTJSA-N 443.544 2.674 0 1 IFAF C[C@H]1COCCN1c1nc(N2CCC(O)CC2)nc2[nH]c(-c3cccc4[nH]ccc34)nc12 143901402 UEYSRNFLKQULSV-AWEZNQCLSA-N 433.516 2.687 0 1 IFAF O=S(=O)(NC1CC1)c1ccc(Br)c(-c2nc3nc(Cl)c[nH]c-3n2)c1 586951422 MWEBABGCEPYKDI-UHFFFAOYSA-N 428.699 2.828 0 1 IFAF O=C(N[C@@H](Cc1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1)C(=O)O)OCc1ccccc1 587204404 XTQMTRHIDQUTLY-VIFPVBQESA-N 443.769 2.899 0 1 IFAF O=C(O)Cc1c(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)nc2cccc3c2c1CC3 587216455 BTGBJAHJRYJKGP-UHFFFAOYSA-N 438.505 2.648 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12 2356835930 KVNRSRYYNYXEBI-XNFNUYLZSA-N 437.456 2.514 0 1 IFAF O=S(=O)(N[C@@H]1c2cccc3cccc(c23)[C@H]1N1CCN(CCO)CC1)c1ccccc1 19972567 JQAJLVIVGYEBAG-DNQXCXABSA-N 437.565 2.524 0 3 IFAF O=c1c2sccc2n(Cc2cc(=O)n3ccccc3n2)c(=O)n1-c1cc(F)ccc1F 2466684 UBMVSDUDQMQWBC-UHFFFAOYSA-N 438.415 2.548 0 1 IFAF O=C(N[C@@H](CO)Cc1ccccc1)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1ccco1 4381356 ZBJCIYCCAYCMOB-VJBWXMMDSA-N 448.519 2.799 0 1 IFAF Cc1cc(COc2ccc(NC(=O)CC3(C)C(=O)NC(=O)NC3=O)cc2)c2ccccc2n1 28892543 MGBNOWDPMVHDEX-UHFFFAOYSA-N 446.463 2.823 0 1 IFAF COCCN(CCOC)c1nc(C)nc2c(-c3c(C)cc(OC)cc3OC)c(C)nn12 40402981 NRMNQHPJRGSLDF-UHFFFAOYSA-N 429.521 2.833 0 1 IFAF Cc1ccccc1-c1nc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCCNCC2)co1 82069108 PAHLEPJURLDFIX-NRFANRHFSA-N 432.524 2.813 0 1 IFAF CN1CCC(NCc2ccc(-c3cccc(S(=O)(=O)NC[C@H]4CCCO4)c3)cc2)CC1 84854164 NNUVUXVSCFWCLA-HSZRJFAPSA-N 443.613 2.995 0 1 IFAF O=C(c1cccc(CN2CCN(C(=O)n3nnc4ccccc43)CC2)c1)N1CCCCC1 95576771 XCIPQKNYTRLMII-UHFFFAOYSA-N 432.528 2.843 0 1 IFAF CO[C@H]1CN(C)C(=O)c2ccc(NC(C)=O)cc2OC[C@H](C)N(C(=O)C2CCC2)C[C@H]1C 95691455 CAPXFCIRSRTCCK-VVBPWWLESA-N 445.560 2.778 0 1 IFAF Cc1cccc(-c2ccc([C@H]3[C@@H](CO)N4C(=O)CN(C(=O)Cc5ccccn5)C[C@@H]34)cc2)c1 95871513 LCMIBNJXNZVXOY-CLCZQPDDSA-N 441.531 2.797 0 1 IFAF O=C(Cc1ccccn1)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(-c4ccc(F)cc4)cc3)[C@H]2C1 95871632 CUEGKABNDJEYDB-JQYIIUTOSA-N 445.494 2.628 0 1 IFAF COC(=O)C1=C[C@@H]2C3=C(NCCCN)c4cc(Br)ccc4N(C)C3=N[C@@H]2C=C1 103185330 QZRIEZNEQSNBLB-GOEBONIOSA-N 443.345 2.615 0 1 IFAF COCCn1c(-c2ccccc2Cl)nc2c(N3CCN(C(C)=O)CC3)nc(C)nc21 103243450 ROMUYHFWPPWGLC-UHFFFAOYSA-N 428.924 2.770 0 1 IFAF 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IFAF COc1ccc(C(=O)N[C@@H](C(=O)NCC2CCN(C(C)C)CC2)c2ccccc2N)cc1 13534862 MJESCZNNDHOJFM-HSZRJFAPSA-N 438.572 2.985 0 1 IFAF CC(C)Oc1ccccc1N1CCN(Cc2ccc(CN(C)S(C)(=O)=O)n2C)CC1 13743840 LHSABXGRGVEJGB-UHFFFAOYSA-N 434.606 2.526 0 1 IFAF CC(C)(O)[C@@H]1SCN(CCCCN2CCN(c3nsc4ccccc34)CC2)C1=O 13759392 XKVRLBCGIKZDIN-GOSISDBHSA-N 434.631 2.871 0 1 IFAF CCN(CC)CCCNc1nc(N[C@@H]2CCCCNC2=O)c2cc(OC)c(OC)cc2n1 82130497 MMCPGOJPSSOGIL-QGZVFWFLSA-N 444.580 2.871 0 1 IFAF C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@@H]1CN(C)C 95711517 RACODSLPTPSRLF-CKJXQJPGSA-N 436.549 2.823 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1cccnc1)O2 95726147 GHPDCTDSYMTGDH-UABUVRHWSA-N 438.528 2.502 0 1 IFAF CCCC(=O)N1CC2(C1)CN(C(=O)CC1CC1)[C@@H](CO)c1c2c2ccc(OC)cc2n1C 95796204 NZLYMEQXPPSBSK-FQEVSTJZSA-N 439.556 2.743 0 1 IFAF CC(C)Oc1ccc(NC(=O)[C@H]2C[C@@H]3CC[C@@H]2N(S(=O)(=O)c2cn(C)cn2)C3)cc1 102247802 QSCFUZBKDKOVCC-SNRMKQJTSA-N 432.546 2.635 0 1 IFAF 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95900714 IVKRNFCOUULTQI-ZTVUFDKISA-N 443.475 2.942 0 1 IFAF CC(C)(Oc1ccc(Br)cn1)C(=O)N[C@@H]1[C@H]2CC3C[C@@H]1C[C@@](C(N)=O)(C3)C2 100075845 OVWCXNJONVXOBU-WLKRRYRQSA-N 436.350 2.798 0 1 IFAF CNc1nc(NCCCN(C)C)c2sc(-c3ccc(C(=O)NCCCO)cc3)cc2n1 103263132 GUKIDPYYXMZWML-UHFFFAOYSA-N 442.589 2.876 0 1 IFAF COCCOc1ccccc1CN1CC(=O)N(c2cnn(Cc3c(C)noc3C)c2)C1=O 115732550 GETXQYNFNLCXCD-UHFFFAOYSA-N 439.472 2.530 0 1 IFAF O=C1COc2ccc([C@@]3(O)c4ccccc4C(=O)N3Cc3cccc([N+](=O)[O-])c3)cc2N1 116263718 DZMHPXFZEYWNCN-HSZRJFAPSA-N 431.404 2.775 0 1 IFAF Nc1cnc(-c2ccc(-c3ccccc3S(=O)(=O)N3CC[C@@H](CO)C3)cc2F)cn1 224702635 ZTRPRZPRBBKCJQ-CQSZACIVSA-N 428.489 2.535 0 1 IFAF C[C@H](CNC(=O)c1cc2ccccc2[nH]1)N1CCC2(CC1)C(=O)NCN2c1ccccc1 299821977 CTTRQHYEYOUQGF-GOSISDBHSA-N 431.540 2.715 0 1 IFAF Cc1nnc([C@](C)(CO)NC(=O)c2c(C)nc3c(OCC4CCCCC4)cccn23)o1 1772598071 QPLMJPPFGRGUND-QFIPXVFZSA-N 427.505 2.931 0 1 IFAF CC(=O)c1nn(CC(=O)N2[C@H](C(=O)N[C@@H](C)C3CCCCC3)C[C@H]3C[C@H]32)c2cnccc12 1772603246 LBBBIOUEIWEPOP-GVXRKXQCSA-N 437.544 2.708 0 1 IFAF N[C@H]1CCCC[C@@H]1Nc1nc(N2CCOCC2)nc(O)c1-c1nc2ccccc2s1 1772616908 INWXVUUYXJQYBV-KBPBESRZSA-N 426.546 2.977 0 1 IFAF O=C(CCC1CCOCC1)N1CCC2(CC1)C[C@H]2CNC(=O)N1Cc2ccncc2C1 1772629565 GDZBTZPHHNUXKZ-NRFANRHFSA-N 426.561 2.942 0 1 IFAF COc1cc(OC)c(-c2cn3cc(NCCN)c(N4CCOCC4)cc3n2)cc1Cl 1857576098 MUKGJPMFENLBMW-UHFFFAOYSA-N 431.924 2.879 0 1 IFAF CC(=CCOc1ccc2ccc(=O)oc2c1)CC[C@H](O)[C@@](C)(O)CC[C@H](O)C(C)(C)O 2356450007 FWPVXMSUMLUNAJ-HFMPRLQTSA-N 434.529 2.922 0 1 IFAF COC(=O)[C@]1(O)[C@H]([S@](C)=O)CC=C2[C@]1(C)CC[C@@H]1C(=O)O[C@@H](c3ccoc3)C[C@@]21C 2356622584 IXQHIUFFNHZVGQ-QCDRBKKXSA-N 436.526 2.672 0 1 IFAF CC1(C)C=Cc2c(ccc3c2N[C@]32C[C@@]34NC(=O)[C@@]5(CCCN5C3=O)C[C@H]4C(C)(C)C2=O)O1 2356766008 DHHBXKKLCQRTLJ-WBSKELJPSA-N 447.535 2.740 0 1 IFAF COc1ccccc1[C@H]1ON=C(c2cccc(Cl)c2)[C@@H]1C(=O)NCCN1CCOCC1 772066 NTXWJOYTERROON-RBBKRZOGSA-N 443.931 2.889 0 1 IFAF COc1ccc([C@H](CC(=O)O)NC(=O)CCCC(=O)Nc2ccc3c(c2)CNCC3)cc1 62224182 ZNBYKEFOMOGFQE-NRFANRHFSA-N 439.512 2.782 0 1 IFAF COC(=O)C[C@@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)c4cccs4)cc3C(=O)N2C)O1 95889444 ANBHAEVZQGXPDF-LESCRADOSA-N 444.509 2.944 0 1 IFAF Cc1cccc(C(=O)O[C@H]2[C@H](Cc3ccccc3)NS(=O)(=O)[C@H]3C[C@H]4C=C[C@]23O4)c1 103107544 YNTRIKTWDJSOCJ-YPSHPOCOSA-N 425.506 2.531 0 1 IFAF CN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4nnco4)c3)cc2Cl)CS1(=O)=O 219654307 BAAHXMJZFXGBDB-KRWDZBQOSA-N 437.934 2.924 0 1 IFAF CO[C@@H]1CCN(c2ncnc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)c2F)C1 261095978 FKFUCAZTBQIWQW-CWFSZBLJSA-N 443.523 2.696 0 1 IFAF COc1cccc(Cn2cc(-c3cc(C(F)(F)F)nc(S(C)(=O)=O)n3)ccc2=O)c1 1772570835 LHWISQOBXACORH-UHFFFAOYSA-N 439.415 2.785 0 1 IFAF COC1=CC(=O)N(C(=O)/C=C/[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C)[C@H]1Cc1ccccc1 1857774460 OREOCMJBMNMQFG-MHTCPNASSA-N 441.572 2.534 0 1 IFAF CC1(C)C[C@H](O)C[C@]2(C)[C@@H]1CC[C@@H]1C[C@H]3C[C@@]12CC[C@]3(C)O[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O 2356619464 HECZBOLMTSIADD-LKOZALQXSA-N 438.605 2.604 0 1 IFAF CC(=O)OC[C@]12[C@H](OC(C)=O)C[C@H](C)[C@](C)(CCC3=CCOC3)[C@H]1CCC[C@]2(O)CO 2356651875 GTBTVMOLLHZSHO-UONCKOPHSA-N 438.561 2.774 0 1 IFAF CCNC(=O)N[C@@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)NCc3cccnc3)[C@H](O)[C@H]2[C@H]1C 2356811426 BOMGMNYFXWUEPW-XGVQOGOFSA-N 430.593 2.845 0 1 IFAF CNC(=N)N1CCC[C@]2(C1)[C@H]1CC[C@H]3CCCC[C@@H](OC)[C@@]4(O)C[C@]32C(=C4C(=O)O)C1 2356838810 MDJYUFDWRCOGDI-XNQSMWKKSA-N 431.577 2.744 0 1 IFAF C[C@@]1(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)CCN1C(=O)c1ccccc1 61906320 MOIADLXZZPSSBC-SFHVURJKSA-N 442.415 2.695 0 3 IFAF COc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)c(CO)c2)cc1 589797 MVZNVBXATDCMMJ-UHFFFAOYSA-N 427.404 2.706 0 1 IFAF Cc1noc(/C=C/N(C)C)c1S(=O)(=O)N1CCC[C@@H](C(=O)N[C@H]2CCCC[C@H]2C)C1 13131785 PPZYXLPJPZNQIS-OPAZXKFJSA-N 438.594 2.611 0 1 IFAF COC(=O)[C@](Cc1ccc2c(c1)OCO2)(NC(=O)c1ccccc1)P(=O)(OC)OC 17211144 SKONUVMCTZPLQM-HXUWFJFHSA-N 435.369 2.743 0 1 IFAF CSCC(=O)N1CCN2C(=O)c3cc(-c4ccc(Cl)cc4)ccc3NC(=O)[C@@H]2C1 25209899 HPIZLAXZBGAKGU-SFHVURJKSA-N 429.929 2.975 0 1 IFAF biogenic COc1cc2c(cc1OC)C1=NO[C@H](CN3CCN(CCc4ccccc4)CC3)[C@@H]1CO2 26646294 AVVCHEPXGGYIRM-GBXCKJPGSA-N 437.540 2.676 0 1 IFAF CN1CCN(c2ccc3nc([C@H](CC(=O)O)NC(=O)OCc4ccccc4)[nH]c3c2)CC1 587207420 SXRZWVADLOPKGD-FQEVSTJZSA-N 437.500 2.757 0 1 IFAF CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(c2cccc(S(=O)(=O)N3CCNCC3)c2)N1 962955407 SDQNFCHMYVYQAF-UUOWRZLLSA-N 438.597 2.950 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1CCOC[C@H]1Cc1cc(-n2nccn2)ccc1Cl 1772612427 BAHLPIRZKQNNOE-GOSISDBHSA-N 449.902 2.585 0 1 IFAF Cc1cc(F)ccc1Cn1cc(-c2ccc(C)c(C(=O)NCCN3CCOCC3)c2)nn1 1857611411 ZYVABJRQKYYACI-UHFFFAOYSA-N 437.519 2.811 0 1 IFAF C/C=C(/C)C(=O)Nc1cccc(C2=NO[C@]3(C2)C[C@H](C(N)=O)N(C(=O)c2ccccc2)C3)c1 13478968 DIHZUGAJTIHPPI-JYZKOAPWSA-N 446.507 2.855 0 3 IFAF CCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(-c3cocn3)s2)c1 201462851 OIEFXEHKBKRLOW-UHFFFAOYSA-N 449.510 2.839 0 3 IFAF CCOc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCOCCO)cc1 4054893 XGDFSPBSMFFSBX-CTNGQTDRSA-N 432.904 2.956 0 1 IFAF Cn1c(=O)c2c(ncn2CCCOC(c2ccc(F)cc2)c2ccc(F)cc2)n(C)c1=O 8662387 LNVMEHOQMHDQDU-UHFFFAOYSA-N 440.450 2.908 0 1 IFAF CC(=O)NCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1 13832058 NNKANQANGHLHLN-UHFFFAOYSA-N 435.524 2.786 0 1 IFAF COc1ccccc1[C@@H]1CN(CCNC(=O)[C@@H]2CSC(=O)N2)Cc2ccccc2O1 20212456 PZQQPOANWRWWRM-PXNSSMCTSA-N 427.526 2.572 0 1 IFAF CCCN1C(=O)[C@@H]2[C@H](CCN2C(=O)CC(C)(C)CC(=O)O)N(Cc2cccs2)C1=O 25410170 FZBYSULDTAZYQB-YJBOKZPZSA-N 435.546 2.783 0 1 IFAF biogenic O=C1NCCCC[C@@H]1NC(=O)[C@H]1CCCN1C(=O)c1csc(-c2ccc(Cl)cc2)n1 82085142 ZLLQJFUJSVUQSJ-DOTOQJQBSA-N 446.960 2.853 0 1 IFAF COc1ccc(Cn2c3nc(C)nc4c(ncn4Cc4ccc(OC)cc4)c-3nc2=O)cc1 95583552 SXAVIEOFIPNGHZ-UHFFFAOYSA-N 442.479 2.910 0 1 IFAF Cc1cccc(S(=O)(=O)N2C[C@H]3[C@@H](c4ccccc42)[C@@H](CO)N3Cc2cccnc2)c1 95893841 SDMBXDCUFPCZMM-RBZQAINGSA-N 435.549 2.928 0 1 IFAF O=C(N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5)c1ccccc1 96906868 LXYYLBIHTZIBPN-JXHGYLODSA-N 444.531 2.963 0 1 IFAF CNCc1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1 113730928 XVCQFXJYGXGGGT-ROUUACIJSA-N 448.571 2.861 0 1 IFAF CC(=O)c1ccc(NS(C)(=O)=O)c(-c2cc3cc(C(C)=O)ccc3n2S(C)(=O)=O)c1 169323471 QNBNOCPZCJSGKN-UHFFFAOYSA-N 448.522 2.893 0 1 IFAF Cc1nc(C(=O)NCC(=O)O)c(O)c2cc(-c3ccccc3)c(=O)n(Cc3ccccc3)c12 169710900 XTFVVQZOILVZCY-UHFFFAOYSA-N 443.459 2.940 0 1 IFAF COc1ccc(-c2nnc(-c3ccc4[nH]c(-c5cc(S(N)(=O)=O)c[nH]5)nc4c3)o2)cc1 586929066 AKLGYYDYKDKDJL-UHFFFAOYSA-N 436.453 2.931 0 1 IFAF CCOC(=O)[C@@]1(c2csc(NC=O)n2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587850298 DLYVQBPCIMYJFW-HUTHGQBESA-N 442.310 2.954 0 1 IFAF COC(=O)c1cc(-n2c(O)ccc2OCC[C@H](N)C(=O)O)c(Cl)cc1Br 587936382 ILZPUFFLMDBGEU-NSHDSACASA-N 447.669 2.566 0 1 IFAF NC(=O)c1c(NC(=O)c2ccc[nH]2)sc2c1CCN(C(=S)Nc1cccnc1)C2 1857620870 WGTNEWZMTQZWBF-UHFFFAOYSA-N 426.527 2.578 0 1 IFAF COc1ccc([C@H](O)[C@@H]2CO[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@@H]2CO)cc1OC 2356476586 HIVHBYHHZGTBDZ-DJDZNOHASA-N 434.485 2.759 0 1 IFAF COc1cc([C@H]2c3c(cc(OC)c(OC)c3OC)C[C@@H](CO)[C@@H]2CO)cc(OC)c1OC 34509321 GZDNLIQJLPCMPD-TWOQFEAHSA-N 448.512 2.643 0 1 IFAF Cc1nc([C@H](NC(=O)C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCCCN2)sc1CO 84757981 PLCPYCCXJPMGGA-GDBMZVCRSA-N 440.928 2.674 0 1 IFAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1 95888230 ASJCWGXGCFMQIX-XKGZKEIXSA-N 431.533 2.722 0 1 IFAF C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H]2N1CCC 100142386 USKAOISCUCDLDP-OGAADZDASA-N 439.531 2.711 0 1 IFAF O=S(=O)(NCc1ccccc1)c1cccc(-c2nn3c(CO)nnc3c3ccccc23)c1 103239450 AJKBVIQLEWDYEF-UHFFFAOYSA-N 445.504 2.915 0 1 IFAF Cc1nc([C@@](C)(NC(=O)c2cc(OCC(F)(F)F)c(C3(F)COC3)cn2)C2CC2)no1 146490161 XGJVWIAMHQEAER-KRWDZBQOSA-N 444.385 2.964 0 1 IFAF CCN1CC[C@@H](n2cc(S(=O)(=O)[C@@H]3C(Cl)=N[C@@H]4SC=CN43)c3cccnc32)C1 169720160 FNDUSMRAKLKFLB-PJSAGSTRSA-N 437.978 2.857 0 1 IFAF Cc1nnc(-c2cccc(-c3cc(F)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)s3)c2)o1 219668688 JGWGDWAPGDPQBM-SFHVURJKSA-N 435.506 2.718 0 1 IFAF COC1=C(C)C(=O)O/C1=C1\O[C@@]23O[C@H]4C[C@@H]([C@H]2[C@H]1C)N1CC[C@H]3[C@]41/C=C/C=C/C=C/CO 299811475 YLAGUKSDJBZKIZ-OYOTWERESA-N 439.508 2.560 0 1 IFAF C[C@H]1Cc2cc(Br)c(F)cc2[C@](C)(C2C(=O)CC(C)(C(=O)O)CC2=O)N1 587826291 KJIGKLBBAWKKHD-BPSGANMYSA-N 426.282 2.977 0 1 IFAF CC(C)=CCC1(CC=C(C)C)C(=O)[C@H](O)[C@]2(N[C@H](C(=O)O)Cc3cccc(F)c32)C1=O 962910977 XYSMTMPIILWCHU-REIDKSKDSA-N 429.488 2.832 0 1 IFAF CS(=O)(=O)N1CCC([C@](O)(c2cncnc2Nc2ccc(F)cc2)C(F)(F)F)CC1 1772573993 VQNCHRIEHZHEQE-KRWDZBQOSA-N 448.442 2.781 0 1 IFAF CCN(CC)S(=O)(=O)NCc1cccc(-c2ccc3c(=NC(=O)C4CC4)[nH][nH]c3c2)c1 1857570626 INTMVZKGQXMUML-UHFFFAOYSA-N 441.557 2.677 0 1 IFAF COc1cc(CC[C@H](C[C@H](O)CCc2cc(OC)c(O)c(OC)c2)OCO)ccc1O 2356371781 QCYVDCCTIVWDMX-QZTJIDSGSA-N 436.501 2.775 0 1 IFAF CCOC(=O)c1sc(NC(=O)CCN2C[C@H](C)O[C@@H](C)C2)c(C(=O)OCC)c1C 25329730 VPLBGNREFOSRMZ-STQMWFEESA-N 426.535 2.848 0 3 IFAF CCN(CC)C(=O)C1=C(C)N(CCCOC)C(=O)[C@@H](CC(=O)NCc2cccs2)C1 61922970 YIOBNNSCEZKFSM-QGZVFWFLSA-N 435.590 2.782 0 3 IFAF CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(CCc4ccccc4)c3n2)CC1 4239171 WXEZYUPAOWZIDG-UHFFFAOYSA-N 432.553 2.910 0 1 IFAF CC(C)C[C@@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O 29347328 YUTFDOKLZTWOIW-VSKRKVRLSA-N 440.540 2.889 0 1 IFAF c1cc2[nH]c(CCc3nc4cc(C5=NCCCN5)ccc4[nH]3)nc2cc1C1=NCCCN1 29465904 MOQICNYYDKSYTL-UHFFFAOYSA-N 426.528 2.704 0 1 IFAF CCc1cc(N2CCC[C@@H]2CC(=O)NCc2ccc3c(c2)OCO3)nc(-n2ccnc2)n1 35273343 QZMBUROFNSSUCP-GOSISDBHSA-N 434.500 2.629 0 1 IFAF CC(=O)O[C@]1(C)CC[C@H](C(C)C)[C@@H]2[C@H]1[C@H]1C[C@](C)(O)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@@H]2O1 49783958 KHUQOYYLDDDPIZ-WBTRQGOWSA-N 440.577 2.992 0 1 IFAF Cc1[nH]c2ccccc2c1C1=C(C(=O)N2CCN(c3ccccc3)CC2)C(=O)N(C)C1=O 59096078 DDMYLDHTQKICHQ-UHFFFAOYSA-N 428.492 2.577 0 1 IFAF C[C@H](CN1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1cc2cc(F)ccc2[nH]1 72136618 MWKBJPMDIRQKGV-QGZVFWFLSA-N 449.530 2.854 0 1 IFAF CC1CCN(C(=O)c2cnc(N3CCC[C@@H](C(N)=O)C3)nc2-c2ccccc2F)CC1 82160023 MRLJTNHASGGQEJ-MRXNPFEDSA-N 425.508 2.857 0 1 IFAF CC[C@H](O)CNC(=O)c1ccc2c(c1)[C@@H](N(C[C@@H]1CCCO1)C(=S)NC)CC(C)(C)O2 82172696 YDBZZRSECSYWPW-LNLFQRSKSA-N 449.617 2.775 0 1 IFAF C=CC(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)cc1 84690020 UTOANJDVDDTCAE-UHFFFAOYSA-N 443.525 2.891 0 1 IFAF COc1cc2c(c(OC)c1)[C@@H]1[C@H]3CCC[C@H](C(=O)N1CC2)N3C(=O)C(=O)c1ccccc1 100405916 YFQHJDFCAGQPRS-KNKQGSTJSA-N 434.492 2.776 0 1 IFAF CC(C)(O)CNc1ncc(C(=O)N[C@H]2[C@H]3CC4C[C@@H]2C[C@](O)(C4)C3)c(C2CCCC2)n1 101585070 GHKHMRLGFSCWHI-GDAMDIACSA-N 428.577 2.986 0 1 IFAF O=C(O)[C@H](c1c[nH]c2ccccc12)N1CCN(CC/N=c2\cc(O)oc3ccccc23)CC1 103662213 YUILTWNJGACIPA-TXNNXSEXSA-N 446.507 2.964 0 1 IFAF COc1cc(-c2cc3ncccc3c(O[C@@H](C)[C@@H]3CC(=O)NO3)n2)cc(OC)c1OC 141876070 KUQRPNPVOPROCG-SJCJKPOMSA-N 425.441 2.910 0 1 IFAF Cn1cnc(S(=O)(=O)N2C[C@H]3CC[C@@H](NC(=O)c4ccc(Cl)cc4Cl)[C@@H]3C2)c1 150117188 JQITVZJQQZTOCV-DJSGYFEHSA-N 443.356 2.556 0 1 IFAF Cc1nc(=O)cc(N2C[C@@H]3CN(C(=O)c4nc(C)sc4-c4ccc(F)cc4)C[C@H]3C2)[nH]1 167099921 JMXRYIQGNBDASF-HZPDHXFCSA-N 439.516 2.858 0 1 IFAF COc1ccc([S@@](=O)[C@@H]2CC(=O)O[C@@H](C)CCC/C=C\[C@@H]3C[C@H](O)C[C@H]3[C@@H]2O)cc1 169359981 LNLIDCISFIYWLB-OPEUKOCISA-N 436.570 2.981 0 1 IFAF Cc1cnc([C@H](O)[C@@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)s1 218643612 UMXYERGGYAZKSZ-DNVCBOLYSA-N 426.546 2.576 0 1 IFAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3cc(S(=O)(=O)N(C)C)ccc3[nH]2)cc1 586940159 WECKVCPNXLNVIW-CYBMUJFWSA-N 436.559 2.557 0 1 IFAF COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc3cc(S(=O)(=O)N4CCOCC4)ccc3[nH]2)cc1 587783797 AMKLIKVOEPVAPH-ROUUACIJSA-N 441.509 2.527 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@H](c2cnn([C@@]3(C)CCS(=O)(=O)C3)c2)N1 587843683 JMWWHLTWZLFCNT-VQTKTOELSA-N 442.354 2.942 0 1 IFAF CC(=O)N1CCN(c2cccc(-c3cc(Cl)c4c(N)ncnn34)c2C)C(=O)C1(C)C 1772647190 OOINUTDVCAIHNI-UHFFFAOYSA-N 426.908 2.914 0 1 IFAF CN[C@H](CC(C)C)C(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccco4)ccc3NC(=O)[C@H]2C1 2356822877 GGPZURWHEWBBLN-PWIZWCRZSA-N 438.528 2.622 0 1 IFAF O=CN1CCN(C(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)CC1 201469802 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Ic1cccc(CN[C@@H]2[C@H]3[C@H]4[C@@H]5C[C@@H]6[C@H]4[C@@H]3C3(OCCO3)[C@H]6[C@@H]52)c1 169295161 MUPHFIXXGVFOQG-WDVIBBPFSA-N 435.305 2.880 0 1 IFAF CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)ccc1c2[Si](C)(C)C 195260229 LVHNXRXXOVJKQE-QHCPKHFHSA-N 438.531 2.764 0 1 IFAF COc1cc([C@@H]2c3cc4c(c(OC)c3C[C@H]3COC(=O)[C@H]32)OCO4)cc(OC)c1OC 196831346 BFKORKXLSJUYSS-GESALYCCSA-N 428.437 2.927 0 1 IFAF CC(=O)N[C@@H]1[C@@H](OCc2ccccc2)O[C@H](C)[C@H](NC(C)=O)[C@@H]1OCc1ccccc1 238756231 VYWIRGBUFMYRFH-MBPADAORSA-N 426.513 2.543 0 1 IFAF COc1ccc2ncc(C(=O)N3CCC4(CC3)Cc3cnn(C(C)C)c3C(=O)N4)cc2c1 261139909 MWSHYMUAWOPZBB-UHFFFAOYSA-N 433.512 2.982 0 1 IFAF CCc1nnc(CS(=O)(=O)c2cccc(-c3nc4cc(C(=O)O)c(F)cc4[nH]3)c2)o1 586922982 FYJIDLGADYFVOA-UHFFFAOYSA-N 430.417 2.987 0 1 IFAF O=C(O)[C@H]1Cc2c(Cl)cc(F)c(F)c2[C@@](Cc2cnn(-c3ccccc3)c2)(C(=O)O)N1 962966630 MQJXFRBPLHSCSL-IERDGZPVSA-N 447.825 2.925 0 1 IFAF Nc1ncc(-c2ccnnc2)nc1-c1ccc(C(=O)N[C@H](CO)c2ccccc2)c(F)c1 1772627998 XUJDLMHZMRVDFO-HXUWFJFHSA-N 430.443 2.785 0 1 IFAF CN1Cc2c(C3=CCN(CC(=O)N4CC(O)C4)CC3)[nH]c3nccc(c23)-c2cc(F)ccc21 1772629974 UQAUOQQDIKLCFH-UHFFFAOYSA-N 447.514 2.611 0 1 IFAF NC(=O)c1cccc(CN2C(=O)N3[C@@H](Cc4ccccc4)[C@@H]3[C@@H](O)[C@H]2Cc2ccccc2)c1 13782674 SKMGKCYNGDWRTO-PTHZHQKWSA-N 441.531 2.989 0 1 IFAF Cc1ccc(CN2CC[C@@H]3[C@H]2C(=O)NC[C@H](CCC(=O)N2CCc4ccccc42)N3C)cc1 35442399 IQTAFMGECRTWID-FBILRYNDSA-N 446.595 2.738 0 1 IFAF biogenic CCN(CC)c1nc(NCCNC(=O)c2cc(O)c(OC)c(O)c2)c2ccccc2n1 40465834 MZNPZYOWWZMZBT-UHFFFAOYSA-N 425.489 2.738 0 1 IFAF CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3cc(C(F)(F)F)ccn3)CC1)C(=O)C2 40874000 NFEGXFQTMLGKTQ-AUUYWEPGSA-N 445.507 2.948 0 1 IFAF Cc1ccccc1S(=O)(=O)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)CC1CC1 95893993 IEBRQIRGRHFYDZ-VIZSFHNOSA-N 426.538 2.659 0 1 IFAF CC1(C)c2[nH]nc(Nc3nc(N)nc(Cl)n3)c2CN1C(=O)N[C@@H]1C[C@@H]1c1ccccc1 115990664 HCWDWDOSGSYGIZ-DGCLKSJQSA-N 439.911 2.890 0 1 IFAF Cc1nc(NC(=O)N2C[C@H](N(C)C)C[C@H]2C(N)=O)sc1-c1csc(C2(C)CC2)n1 140016754 LIWQBVRZOFDTHW-YPMHNXCESA-N 434.591 2.648 0 1 IFAF Cc1cccnc1-c1cc(N2CCC(C(=O)N3CCC[C@H](O)[C@@H]3CO)CC2)ncc1Cl 146811409 GRTDKLGYPIJXRO-PMACEKPBSA-N 444.963 2.666 0 1 IFAF Cc1nc([C@@H](O)[C@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)sc1C 148312139 JCZFWFSRBYNRTE-JXFKEZNVSA-N 440.573 2.885 0 1 IFAF COc1cc(Cl)ccc1CCS(=O)(=O)Nc1ccc(Cl)cc1S(N)(=O)=O 148413112 QFWRUMUZPWOHPZ-UHFFFAOYSA-N 439.342 2.634 0 1 IFAF N=C(N)c1ccc2nc(-c3cc(S(=O)(=O)NC4CC4)ccc3Br)[nH]c2c1 586951704 VRFMKGAQHUHUJY-UHFFFAOYSA-N 434.319 2.717 0 1 IFAF FC(F)(F)c1ccc(-c2nnn(Cc3nc4nc(Br)c[nH]c-4n3)n2)cc1 587113800 UGOVUPBRRIFJJK-UHFFFAOYSA-N 425.172 2.788 0 1 IFAF C[C@H]1CN(c2cc(-c3cnc(N)c(OC(F)F)c3)nc(C3CC3)n2)CCN1C1COC1 653686446 CPWAXZRSOYLLDI-LBPRGKRZSA-N 432.475 2.509 0 1 IFAF CCOC(=O)[C@@H]1CCC(=O)[C@H]([C@]2(C(F)(F)F)N[C@H](C(=O)O)Cc3cc(F)ccc32)C1 962904161 BYTQAXDXNSQRFA-IIASFKOTSA-N 431.382 2.731 0 1 IFAF NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(SCc2ccccc2)cc1Cl 1857546736 VSGAQEPRDWDRPO-UHFFFAOYSA-N 442.946 2.874 0 1 IFAF O=S(=O)(c1ccc2c(c1)c(=Nc1ccc(F)c(F)c1)[nH]n2C1CC1)N1CCOCC1 1911581442 ZNTOWKIHBDVMFF-UHFFFAOYSA-N 434.468 2.836 0 1 IFAF O=C(NCc1ccccc1)[C@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)c1ccc(F)c(F)c1 198622862 SVMWOQXSKDCYPE-NHCUHLMSSA-N 441.478 2.877 0 3 IFAF CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@@]5(C)[C@H]4[C@H](O)C[C@@]3(C)[C@@]2(C(=O)CO)O1 8035359 VOVIALXJUBGFJZ-HEBSEBMBSA-N 430.541 2.717 0 1 IFAF CCCCc1cc2c(cn1)=C(OC(=O)c1ccc(Cl)nc1)[C@](C)(OC(=O)CC)C(=O)C=2 13817882 IPPVJLGZHOTZDK-HSZRJFAPSA-N 442.899 2.513 0 1 IFAF COC(=O)[C@@H]1COC([C@H](O)[C@H](CCc2ccccc2)NC(=O)CCC2CCCCC2)=N1 82064576 BJZUBCXDSZNXMA-JAXLGGSGSA-N 430.545 2.796 0 1 IFAF COCCn1c(=O)c(NCc2cccc(OC(F)(F)F)c2)c2n(c1=O)C[C@H](C(C)C)N2 82206391 XTSROIJNHCEKGJ-OAHLLOKOSA-N 442.438 2.617 0 1 IFAF COc1ccccc1-c1cn(CC[C@H]2CC[C@@H](NC(=O)C3CCCCC3)[C@H](CO)O2)nn1 95905052 CLHWPOAUJXNTFQ-XQFWAAQXSA-N 442.560 2.949 0 1 IFAF CC(C)NC(=O)N1CCN(C(=S)SCc2cn(Cc3ccc(F)cc3)nn2)CC1 96927820 ZGPGTSYMMAEGGA-UHFFFAOYSA-N 436.582 2.719 0 1 IFAF CCS(=O)(=O)Nc1ccc(OCc2ccnn2C)c(-c2cn(C)c(=O)c3[nH]ccc23)c1 146718733 YVTYXDGYVPMKLV-UHFFFAOYSA-N 441.513 2.608 0 1 IFAF O=C(Nc1ccc(C(=O)N2CCN(c3ncccn3)CC2)cc1)N1Cc2ccccc2C1 166803306 BRHFZSLOUHSJFI-UHFFFAOYSA-N 428.496 2.987 0 1 IFAF COC1CN(c2nccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)c2F)C1 169709346 YQSSEKRAGOHORW-HNAYVOBHSA-N 428.508 2.911 0 1 IFAF CN(C)C(=O)c1cccc(Nc2c(N[C@H](c3cccs3)C3(C)COC3)c(=O)c2=O)c1O 207360544 MDKZHBDTRWWCPS-HXUWFJFHSA-N 441.509 2.685 0 1 IFAF CCN(CC)S(=O)(=O)c1ccc2nc([C@H]3CCCC[C@@H]3C(=O)NCCOC)[nH]c2c1 587229732 CASSMSVZWWXFNP-IRXDYDNUSA-N 436.578 2.630 0 1 IFAF CCOC(=O)C(=O)C[C@@]1(c2ccc(OC)c(OC)c2)Oc2cc(OC)cc3c2C(=O)[C@H]1C3 587444580 VWJRJCQKQQHSOT-GYCJOSAFSA-N 440.448 2.878 0 1 IFAF CCN(CC)c1ccc(-c2nn(C(=O)N3CCN(C)CC3)c(=O)c3ccccc23)c(O)c1 587666428 BDSGGRPSDJYVEN-UHFFFAOYSA-N 435.528 2.831 0 1 IFAF COc1ccccc1Nc1ccnc(O)c1C(=O)Nc1ccc(N2CCN(C)CC2)cn1 653737592 HMNQFOZPGCBNJL-UHFFFAOYSA-N 434.500 2.939 0 1 IFAF COC1=C[C@@]2(NC[C@H]3CC(=O)N(C)c4cccc2c43)C(C(=O)O)=NN1c1ccc(F)cc1 963033723 UJSNKBZAXTYFID-ZLOXQWCVSA-N 436.443 2.523 0 1 IFAF COc1ccc(CCn2c(O)c(C3=c4ccccc4=NC3=O)sc2=S)cc1OC 1779589339 RXNSMZRBGQMYOK-UHFFFAOYSA-N 426.519 2.603 0 1 IFAF O=S(=O)(N[C@@H]1[C@H](c2ccc(C(F)(F)F)cc2)C[C@H](O)[C@H]1O)c1ccc(Cl)cc1 2356286558 FBOMDQDHNJFWIP-MWDXBVQZSA-N 435.851 2.915 0 1 IFAF CC1=C2CC(=O)OC(C)(C)C2=CC[C@@]2(C)[C@H]1C[C@@]1(C)C(=O)[C@@]3(C)O[C@H]4OC(=O)[C@@]2(C3=O)[C@H]41 2356335225 WMJMZLGVIAIFFR-XOYZZZAGSA-N 440.492 2.817 0 1 IFAF CC(C)NC(=O)N[C@@H]1CCN2C(=O)c3cc(C=Cc4ccc(O)cc4)ccc3NC(=O)[C@H]12 2356819327 FBIOLFHWJJYTKL-RTWAWAEBSA-N 434.496 2.805 0 1 IFAF CCCCCNC(=O)[C@H](C)N1C(=O)N2CCc3c([nH]c4ccc(OC)cc34)[C@]2(C)C1=O 2112642 XDSRDKQMPDPDID-LFVRLGFBSA-N 426.517 2.907 0 1 IFAF biogenic COc1cc2cnc(C)c(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2cc1OC 28882073 RSDNRUQTFWUPMP-UHFFFAOYSA-N 437.500 2.544 0 1 IFAF O=C(O)COc1c(C(=O)Nc2ccn[nH]2)sc(Br)c1Br 28886964 IMPWYZYDVGFDSA-UHFFFAOYSA-N 425.058 2.712 0 1 IFAF CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H](CC(=O)NCCc1c(C)[nH]c2ccccc12)C(C)C 64361637 QBWGJPGORQZSRX-VAXXYWNWSA-N 443.544 2.592 0 1 IFAF O=C(Cc1cccnc1)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(-c3cccc(F)c3)cc1)[C@@H]2CO 95665259 IWWWZDOKZYPUGF-MVERNJQCSA-N 445.494 2.628 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(C(C)=O)C[C@H](C)[C@@H](OC)CN(C)C2=O 95688433 HCBZRBWAINIAIP-MRUHUIDDSA-N 433.549 2.778 0 1 IFAF COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(OC)cc4)ccc3O[C@@H]2[C@@H](CO)O1 95899993 AHFRCHZABWAFHS-ZLLBNUPZSA-N 442.468 2.897 0 1 IFAF COc1ccc(NC(=O)N[C@@H]2CC[C@H](CCNC(=O)c3ccccc3F)O[C@H]2CO)cc1 95907354 XJJMOYLBPQNSEP-UIFIKXQLSA-N 445.491 2.684 0 1 IFAF COc1ncccc1-c1ccc2c(N3CCOC[C@@H]3C)nc(N3CCOC[C@@H]3C)nc2n1 139683163 MCYVZPIKQPIUPI-HOTGVXAUSA-N 436.516 2.546 0 1 IFAF Cc1csc([C@H](O)[C@@H]2CCCN(c3nnnc4cc(N5CCOCC5)ccc34)C2)n1 148308527 VGWNPSUSZJAAIC-DNVCBOLYSA-N 426.546 2.576 0 1 IFAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@H](CO)CC(C)C)N(C(=O)c3ccco3)C2)c1 299875285 CSJXGQWOXZTLJL-TYPHKJRUSA-N 444.528 2.611 0 1 IFAF NS(=O)(=O)c1ccc2c(c1)[C@]1(CCO2)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1 587607181 KZARCOGSSYCRHK-UGKGYDQZSA-N 439.445 2.679 0 1 IFAF CCN1CCN(c2nc3c(C)cccn3c(=O)c2[C@@H]2NCCc3cc(C)c(F)cc32)CC1 962377810 SNLMTXMOZHCWBB-JOCHJYFZSA-N 435.547 2.827 0 1 IFAF Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4c3OC(F)(F)O4)CC1)CCCC2 1772599798 KLNLTJFTGMITBV-UHFFFAOYSA-N 432.471 2.574 0 1 IFAF CC(=O)O[C@H]1CC=C(C)C[C@H]2O[C@@H]([C@H]3[C@H](C(C)(C)O)[C@H](OC(C)=O)C=C(C)[C@H]23)[C@@]1(C)O 2356410070 AMJWWBIYKZSOFC-YWUUMVLISA-N 436.545 2.688 0 1 IFAF C[C@@H](C=C[C@@H](C)CO)[C@@H]1C[C@H](O)[C@H]2[C@@H]3C[C@H](O)[C@H]4[C@H](O)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C 2356622187 BHGXXPKHMZXFLF-FWJFVYSCSA-N 436.633 2.739 0 1 IFAF CCOc1ccc([C@H]2ON=C(c3cccc(Cl)c3)[C@@H]2C(=O)NCCOCCO)cc1 4205774 PEQVVJXNMHEHTP-PZJWPPBQSA-N 432.904 2.956 0 1 IFAF CC(C)C[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C)C(=O)Nc2ccc(C(C)C)cc2)CC1 8235365 QCCOGVDURJXZER-UTKZUKDTSA-N 430.593 2.865 0 1 IFAF biogenic O=C1NC(=O)[C@](Cc2ccccc2)(C2CCN(Cc3cccn3-c3cccnc3)CC2)N1 12047476 DDNPBWCARZPIIL-VWLOTQADSA-N 429.524 2.905 0 1 IFAF O=C(c1cccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1)N1CCN(c2ccccc2)CC1 13298067 JDCBJHNAWMIKLP-WKZKVMAPSA-N 427.504 2.961 0 1 IFAF CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)[C@H]1C(=O)OCC(=O)NCc1ccccc1 23242821 WPAHAASQRUNVPD-QOJBNDRUSA-N 444.484 2.580 0 1 IFAF O=C1N=C(O)C[C@]12c1ccccc1S(=O)(=O)N2Cc1c(F)c(F)c(F)c(F)c1F 27523901 FBNDRFZFPMPYHR-KRWDZBQOSA-N 432.326 2.669 0 1 IFAF COc1ccccc1N1CCN(CCCN2C(=O)[C@@H]3Nc4ccccc4[C@H]3N(C)C2=O)CC1 40980209 LOPOWGDCEGLSLV-DHIUTWEWSA-N 449.555 2.637 0 1 IFAF CC(=O)Oc1ccccc1C(=O)OCOC(=O)c1ccccc1OCCCO[N+](=O)[O-] 43012128 BXKBSNDAWFAFMI-UHFFFAOYSA-N 433.369 2.560 0 1 IFAF Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H]3C[C@@H]2CN(c2ncc4ccccc4n2)C3)c1 49071694 KCYPZENJVAFAOH-PKOBYXMFSA-N 425.496 2.870 0 1 IFAF COc1cc(/C=C2\NC(=N)N([C@H](CO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1 58581905 CZNFTZRVADOGMD-BFHGZXLWSA-N 435.459 2.769 0 1 IFAF O=C1NCCCC[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)c1coc(-c2ccc3ccccc3c2)n1 82085233 UDXVLXLJQSAPSD-FPOVZHCZSA-N 446.507 2.884 0 1 IFAF COc1ccc2c3c(n(C)c2c1)[C@@H](CO)N(C(=O)NC(C)C)CC31CN(CC2CC2)C1 95666469 LEOWFCAPXLSUCA-HXUWFJFHSA-N 426.561 2.617 0 1 IFAF CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]1N2Cc1ccncc1 95880737 QYNXDMRKANAFCI-AZOUXBGGSA-N 448.567 2.501 0 1 IFAF CCN1[C@H](C(=O)NCCc2ccccc2)[C@@H](CO)[C@@H]2Cn3c(ccc(C4=CCCC4)c3=O)[C@@H]21 95880820 GQWUAOANQSLGMP-HFOXQMJASA-N 447.579 2.758 0 1 IFAF CC(=O)c1ccc2c(c1)cc(COCCN1COc3ccccc3C1=O)n2S(C)(=O)=O 103266610 JGGVRURTQJKICN-UHFFFAOYSA-N 442.493 2.661 0 1 IFAF CN[C@@H]1Cc2cc(F)c(CNS(=O)(=O)c3cn(C)cn3)cc2[C@H]1Cc1ccccc1 114195392 JECCAYNKSCZQNF-TZIWHRDSSA-N 428.533 2.508 0 1 IFAF Cc1nc(NC(=O)N2C[C@@H](N(C)C)C[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1 140016919 MCNSLFPRKDRJAG-AAEUAGOBSA-N 436.607 2.894 0 1 IFAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3nccc4c3CCO4)CC2)CC1)[C@H]1CC1(F)F 261188314 YFHWGBZGWDWNRV-ZHALLVOQSA-N 434.531 2.859 0 1 IFAF CCOC(=O)[C@@H]1CN(CC)C(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1 587345397 PCEACFRPZXJSNB-LTMIRXACSA-N 427.428 2.670 0 1 IFAF O=C(O)CSc1nc2sccn2c1[C@H]1N[C@H](C(=O)O)Cc2c1cnc1ccccc21 963232528 OHEBPJAXOQDCJT-HOCLYGCPSA-N 440.506 2.809 0 1 IFAF COc1ccc(-c2cc(N3CCC(N4CCOCC4)CC3)nc(-c3ccncc3)n2)cn1 1857576901 PPRLGUDZOYOCHA-UHFFFAOYSA-N 432.528 2.910 0 1 IFAF Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(F)c3F)sc2n1 1857589555 HKHBEUOBIAVTFZ-UHFFFAOYSA-N 431.512 2.847 0 1 IFAF CC(=O)N1c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)Nc3cccc(F)c3)cc2C[C@@H]1C 9428898 KLRBJWHLBIVOQP-LHSJRXKWSA-N 445.516 2.915 0 3 IFAF O=C(NCC1CC1)c1nnc2n1CCN(C(=O)C1(c3ccc(Cl)cc3)CCCC1)C2 205230645 QTXVXFIDBGCSHJ-UHFFFAOYSA-N 427.936 2.926 0 3 IFAF Cc1nc(N2CCC[C@H]2C(=O)NCc2cccc(F)c2)nc2cc(S(C)(=O)=O)ccc12 12039725 UDSAKWPETRLMQK-FQEVSTJZSA-N 442.516 2.766 0 1 IFAF CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)[nH]c2c1=O 29037365 CSYIINADKKUNIM-UHFFFAOYSA-N 431.456 2.636 0 1 IFAF COc1cc2c(cc1OC)[C@@H](c1cc(OC)c(OC)c(OC)c1)[C@H]1C(=O)OC[C@@H]1[C@@H]2O 33833728 JQNGRAVMNACCCG-MYDCNYLUSA-N 430.453 2.698 0 1 IFAF CN1CCN(C(=O)c2ccc3c(c2)C[C@@H](C(=O)Nc2ccc(-c4cn[nH]c4)cc2)CO3)CC1 40412882 BCRKOZGHEBYDJJ-HXUWFJFHSA-N 445.523 2.654 0 1 IFAF C=CC(=O)Nc1ccc(S(=O)(=O)N2CC[C@@H](NC(=O)OCc3ccccc3)C2)cc1 84738916 DJMTYLNAGSTKIS-GOSISDBHSA-N 429.498 2.501 0 1 IFAF CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(C)=O)[C@H](C)CO2 95689828 ADNFOFPYARHFIV-WHSLLNHNSA-N 433.549 2.778 0 1 IFAF O=C(Nc1cccc(F)c1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(Br)cc1)[C@@H]2CO 95871545 RZDAJEOWHOVTSN-AOIWGVFYSA-N 448.292 2.791 0 1 IFAF CCCNC(=O)C[C@H]1C[C@H]2c3cc(NC(=O)NC4CCCC4)ccc3O[C@H]2[C@H](CO)O1 95899285 RYECPGKWYGDOHH-DCZASFAJSA-N 431.533 2.661 0 1 IFAF C[C@@H]1COCCN1c1nc(N2CCCOCC2)nc2nc(-c3cccc4[nH]ccc34)[nH]c12 207222459 RJOBBQIEYQKGRV-OAHLLOKOSA-N 433.516 2.953 0 1 IFAF C[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2ccc(C(C)(C)C)cc2)CN1C(=O)c1ccco1 299880036 LQKXYRBYLKNMGK-AHRSYUTCSA-N 428.529 2.874 0 1 IFAF Cc1c(Br)cnc2[nH]c(CNS(=O)(=O)c3ccc(F)c(F)c3F)nc12 587133840 CRUNCBLVLDUHJM-UHFFFAOYSA-N 435.225 2.925 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(c1ccc(S(=O)(=O)N(C)CCCC(=O)O)cc1)O2 587409114 KHLFTGFMHYDCPT-QFIPXVFZSA-N 446.525 2.943 0 1 IFAF CCOC(=O)CN(C)c1ncc([C@H]2Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)cn1 587569494 GDIZFMKIKSXFTG-SIKLNZKXSA-N 435.436 2.884 0 1 IFAF CCN(CC)c1ccc(-c2nn(C(=O)c3c(N)cnn3C)c(=O)c3ccccc23)c(O)c1 587666622 FCDCNWQFCRYYNT-UHFFFAOYSA-N 432.484 2.620 0 1 IFAF COC(=O)C[C@]1([C@@H]2CCCN(C(=O)OC(C)(C)C)C2)NCCc2nc3ccccn3c21 962986554 IPLNUFDZPFWUNR-WAIKUNEKSA-N 428.533 2.886 0 1 IFAF CCNc1nc(NS(=O)(=O)c2cccc(Cl)c2Cl)c2c(OC)nn(C)c2n1 1772622602 LPNDSPTYSSYOGH-UHFFFAOYSA-N 431.305 2.911 0 1 IFAF CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(N(C)C)c2)o1 1857582553 VUKPJINUBVOFGY-GOSISDBHSA-N 444.532 2.860 0 1 IFAF CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCNCCCCCCCN 3992340 JVABRSKYONHNRR-QFIPXVFZSA-N 434.625 2.615 0 1 IFAF COc1ccccc1N1CCN(CCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1 13437628 DYERXTZKMVHGJP-UHFFFAOYSA-N 444.539 2.803 0 1 IFAF CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)O 27093066 UNCOFUQMWOIDMS-VQTJNVASSA-N 440.496 2.709 0 1 IFAF CC(C)Nc1nc2cc3cc(Cl)c(Cl)cc3cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O 32138687 FDNUGRXVUFPIMX-BRSBDYLESA-N 426.300 2.928 0 1 IFAF C=Cc1ccc(CN2C(=O)C(=O)c3cc(S(=O)(=O)N4CCC[C@H]4COC)ccc32)cc1 40874969 IXNAXPALFGYLBG-SFHVURJKSA-N 440.521 2.859 0 1 IFAF CC(C)[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(=O)OCCCCN(C)C 82082519 LXEBTGFVEPLEDN-LJQANCHMSA-N 431.489 2.710 0 1 IFAF COc1ccc(CCNc2ncc(C(=O)NCCNC(C)=O)c(-c3ccccc3)n2)cc1 82134116 WGHGPMXJMWLHLI-UHFFFAOYSA-N 433.512 2.673 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2cc(-c3ccc(F)cc3)ccc2S1(=O)=O 95711521 RACODSLPTPSRLF-XFQAVAEZSA-N 436.549 2.823 0 1 IFAF Nc1nc(N)c2cc(CSC(=S)N3CCN(c4ccc(O)cc4)CC3)ccc2n1 96928674 RYWUBUFIPRUYIA-UHFFFAOYSA-N 426.571 2.840 0 1 IFAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)C1(O)CCC1 147698944 SNZRMVSWDNWUOY-KDURUIRLSA-N 429.561 2.517 0 1 IFAF O=S(=O)(c1ccc2nc([C@H]3C=C(c4ccc(Cl)cc4)NO3)[nH]c2c1)N1CCOCC1 587076174 KHJSRODOBZAQSI-LJQANCHMSA-N 446.916 2.854 0 1 IFAF COc1cc2c3c(c1)O[C@@](C)(c1ccc(OC)c(C[S@](=O)CC(=O)O)c1)[C@@H](C2)C3=O 587448886 MNPOKAWAQZLIFT-SEYJMYSASA-N 430.478 2.700 0 1 IFAF NC(=O)c1cc([C@]2(c3ccccc3)N[C@H](C(=O)O)Cc3cc(OC(F)(F)F)ccc32)c[nH]1 962635028 NWDSXBSOHINQBD-RXVVDRJESA-N 445.397 2.903 0 1 IFAF CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@H]3Cc4occc4[C@@](C)(O)[C@@H]3[C@@H](O)[C@H](OC(C)=O)[C@@H]12 1857635101 XHMJROIKPPNNBQ-KEOVFREWSA-N 434.529 2.958 0 1 IFAF CC[C@]1(O)CC[C@@H]2CC=C3OC(=C4OC(=O)C(CO)=C4OC)[C@H](C)[C@@H]3[C@@H]3CCC[C@@H]1N32 2356320417 GDFVITXRPUGOCR-OCZCIOFGSA-N 431.529 2.744 0 1 IFAF O=C([C@H]1CCCN(S(=O)(=O)c2cccc3nsnc23)C1)N1CCc2ccccc21 4143730 UERFTSSINPQVDF-HNNXBMFYSA-N 428.539 2.681 0 3 IFAF COc1ccc(CN2C(=O)[C@@H](Cc3ccccc3)Nc3ncnc(N4CCOCC4)c32)cc1 36382450 IMRWGSMJDRWFMR-OAQYLSRUSA-N 445.523 2.892 0 3 IFAF CNC[C@@H]1Oc2c(NC(=O)Nc3ccccc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C 61947824 RKVKDUWOYQBGEN-GUXCAODWSA-N 426.517 2.770 0 3 IFAF COC(=O)[C@@H]1[C@H](CO)Cc2cc3c(cc2[C@H]1c1cc(OC)c(OC)c(OC)c1)OCO3 1595465 MXGHOMGUPJFHLU-LVXYXVKQSA-N 430.453 2.527 0 1 IFAF biogenic COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCO)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O 13827867 CNOQJWGKTBUUIW-AAHWQXKSSA-N 428.437 2.539 0 1 IFAF O=C(C[C@]1(c2cccc(C(F)(F)F)c2)CC(=O)N(C2CC2)C1=O)N1CCSCC1 14989162 IGDWZOLCPXWCHR-LJQANCHMSA-N 426.460 2.830 0 1 IFAF CCOP(=O)(CN1CCNCCN(CP(=O)(OCC)OCC)CC1)OCC 19362258 WREFZCRJNXBADO-UHFFFAOYSA-N 429.435 2.641 0 1 IFAF CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NCCCNCCCCCCCCN 27561632 NQTCCJYYZCIZLH-JOCHJYFZSA-N 434.625 2.615 0 1 IFAF CO[C@@H]1COC(=O)C/C=C/[C@H](C)COC(=O)[C@H](Cc2ccccc2)NC(=O)C/C=C/[C@H]1C 33943476 GWRLQYXJWRPPCU-FPRZBXKBSA-N 443.540 2.994 0 1 IFAF Cn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c2ccccc21 58592267 MZTTZMXOZUZREU-UHFFFAOYSA-N 433.556 2.811 0 1 IFAF C[C@H](CNC(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(C(=O)OC(C)(C)C)CC1 66098278 ATSPAYQRYCXFET-MRXNPFEDSA-N 428.537 2.604 0 1 IFAF C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)N1CCC[C@H](CNC(=O)OC(C)(C)C)C1 169345832 SLVOMIAPZSSUTQ-QFUCXCTJSA-N 445.560 2.566 0 1 IFAF Cc1cc(CN2CC[C@@H](O)C2)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O 169711435 NIUWQKRIASUXPW-OAQYLSRUSA-N 433.508 2.580 0 1 IFAF COC(=O)Nc1nc2ccc([C@]3(O)c4ccccc4C(=O)N3Cc3ccccn3)cc2[nH]1 223866624 XRPAGHNAUIIFBQ-QHCPKHFHSA-N 429.436 2.986 0 1 IFAF CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2ccc(C(=O)c3ccccc3)cc2)nc1O 299814776 DCQNWYMFIRSTPV-UHFFFAOYSA-N 440.503 2.797 0 1 IFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccnc(Cl)c3[nH]2)cc1 586939588 AQBUTNRNDVVFOE-HNNXBMFYSA-N 433.921 2.562 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(Cl)c(F)c(F)c3[nH]2)[C@H](C)O)cc1 586939960 YJAGPISBQJCDFJ-AYVTZFPOSA-N 431.848 2.904 0 1 IFAF CCOC(=O)[C@@]12CC[C@@](C(=O)OCC)(CC1=O)[C@]1(CC(=O)c3cc(C)cc(N)c3O1)C2 587399546 KRYSDMZWNFFBMO-VJBWXMMDSA-N 429.469 2.537 0 1 IFAF CCn1cc(C(=O)C[C@]2(C(=O)OC)N[C@@H](C)Cc3cc(Br)c(F)cc32)cn1 587767354 YGIDRTSCYORXPR-WLRWDXFRSA-N 438.297 2.980 0 1 IFAF CO[C@H]1CCN(Cc2cc3cc4c(cc3n2C)OCCc2c-4nc(O)c(C(=O)O)c2O)C1 1857647792 KINULEXPPIHXOK-AWEZNQCLSA-N 439.468 2.505 0 1 IFAF CCOCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21 5496645 RSTAAABJXUCDEQ-KRWDZBQOSA-N 443.496 2.888 0 1 IFAF Cc1ccc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1S(=O)(=O)N1CCOCC1 14688371 OHUWYUPGBKXSBH-UHFFFAOYSA-N 432.586 2.962 0 1 IFAF C[C@@H](CC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N1CCC[C@H]1C(=O)O 26675578 YIMJMPFFIWOIDL-YYWHXJBOSA-N 436.508 2.699 0 1 IFAF CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCC2)CC[C@@H](N[C@H]2CCOC[C@H]2F)C1 66066469 UIWXIYACIKFISJ-WPXSEYCASA-N 435.584 2.510 0 1 IFAF CC(C)c1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12 68208282 RBSXDYUYROTACT-FQEVSTJZSA-N 432.546 2.760 0 1 IFAF O=C(Cc1ccccn1)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(-c3ccc(F)cc3)cc1)[C@@H]2CO 95869513 CUEGKABNDJEYDB-UMFSSWHCSA-N 445.494 2.628 0 1 IFAF CCc1cc(-c2nc(CCNC(=O)c3c(C(=O)N4CCC4)cnn3C)c(C)s2)ccn1 144116144 DPQGKYJRBLQSBS-UHFFFAOYSA-N 438.557 2.628 0 1 IFAF O=C(Nc1ccc(C(=O)N2CCO[C@]3(CCCNC3)C2)cc1)N1Cc2ccc(F)cc2C1 166725768 INRNKARCQIATCH-DEOSSOPVSA-N 438.503 2.968 0 1 IFAF OCc1cc([C@H](O)CN[C@@H]2Cc3ccc(NC[C@@H](O)c4ccccc4)cc3C2)ccc1O 169729184 XLLFIZZCSSXWLL-LGPLSSKUSA-N 434.536 2.820 0 1 IFAF COC1CCN(c2nccc(N3CC[C@@H](Oc4ccc([C@H](C)NC(C)=O)cc4)C3)n2)CC1 261168309 SJPJWENJTWBWCF-HTAPYJJXSA-N 439.560 2.947 0 1 IFAF CC[C@H](C)[C@H](CO)NC(=O)[C@@H]1C[C@@H](OCc2cccc(OC)c2)CN1C(=O)c1ccco1 299880352 MDVNJRWDPPNTBH-CZGNIMDHSA-N 444.528 2.611 0 1 IFAF CSCC[C@@H](NS(=O)(=O)c1ccccc1)c1nc2ccc(S(C)(=O)=O)cc2[nH]1 586935560 IVHIKZIUZSEBDU-MRXNPFEDSA-N 439.584 2.739 0 1 IFAF NS(=O)(=O)c1ccc2nc(-c3cccc(S(=O)(=O)Nc4ccccc4F)c3)[nH]c2c1 587155784 HGEDIPAPKMSZAJ-UHFFFAOYSA-N 446.485 2.817 0 1 IFAF CCN1CCN(c2cc3c(cc2F)c(=O)c(-c2nc4cncnc4[nH]2)cn3C2CC2)CC1 587173060 SYFWKVQZWPVGSC-UHFFFAOYSA-N 433.491 2.951 0 1 IFAF 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CC(=O)NCCNc1ncc(C(=O)NCCc2cccc(F)c2)c(-c2ccccc2F)n1 82152617 FVGOQZIGGDPEOC-UHFFFAOYSA-N 439.466 2.942 0 1 IFAF CC(C)[C@@H]1Cn2c(c(NC(=O)CCC3CCCC3)c(=O)n(Cc3ccncc3)c2=O)N1 82206784 ANWZUPJOPBSLBZ-SFHVURJKSA-N 425.533 2.812 0 1 IFAF CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)NC(C)C)[C@H](C)CN(C)C2=O 95662685 YTJSEFZMHYRYKH-CRAIPNDOSA-N 433.553 2.735 0 1 IFAF CCCN1[C@@H]2c3ccc(-c4ccccc4)c(=O)n3C[C@@H]2[C@@H](CO)[C@@H]1C(=O)NCC(F)(F)F 95881052 ZTRZUWFWJGFSSP-IZBJGVDFSA-N 449.473 2.567 0 1 IFAF CCCNC(=O)C[C@@H]1CC[C@H]2[C@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1 95888231 ASJCWGXGCFMQIX-QRFRQXIXSA-N 431.533 2.722 0 1 IFAF CC1=C[C@@H]2/C=C(\C)C[C@H](CO)C[C@H](O)/C=C\C(=O)O[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C 100090493 IXONDWQZWWLZDF-ZCMVJGEESA-N 431.573 2.907 0 1 IFAF in-vitro Cn1cc(-c2cccc(-n3ncc4cc(C(C)(C)C)ccc4c3=O)c2CO)nc1C(N)=O 143532886 WUQHLGSHROMNJK-UHFFFAOYSA-N 431.496 2.675 0 1 IFAF CNCCN(c1cc(OC)cc(OCCO)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1 204167856 SUHYDZOOTHNRAB-UHFFFAOYSA-N 448.527 2.768 0 1 IFAF C[C@H](C(=O)N[C@H]1C[C@@H]1C)c1ccc(O[C@@H]2CCN(c3nc(N(C)C)ncc3F)C2)cc1 221025010 GXKYUGCEZDXWKO-VOGPDBBUSA-N 427.524 2.968 0 1 IFAF C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1cn(-c2ccc(Cl)cc2)nn1 221674851 YMPRBDSLBVYVDN-HWWQOWPSSA-N 429.868 2.590 0 1 IFAF C[C@@](O)(c1cnc(-c2ccc(S(=O)(=O)c3ccc(=N)[nH]c3)s2)nc1)C(F)(F)F 473134450 CNCSRJXQZGFKQH-OAHLLOKOSA-N 430.433 2.615 0 1 IFAF COc1cc2c(cc1OC)C1(CCOCC1)CN[C@H]2c1ccc(S(C)(=O)=O)c(F)c1 963195191 YVCBFDFFPIGWFH-NRFANRHFSA-N 435.517 2.987 0 1 IFAF Cc1nnc2n1-c1cnc(Nc3ccc(S(C)(=O)=O)cc3)nc1N(C1CCCC1)C2 1857561516 HLBLFXLZWJNYOD-UHFFFAOYSA-N 425.518 2.775 0 1 IFAF CC1(C)C=Cc2c(ccc3c4c([nH]c23)C(C)(C)[C@@H]2C[C@@]35CCCN3C(=O)[C@@]2(NC5=O)[C@@H]4O)O1 2356409202 BKNDRWLBSMZASB-SUGOATAYSA-N 447.535 2.926 0 1 IFAF O=C(Nc1ccccc1)[C@@H]1O[C@H](CCN2CCN(c3ccc(F)cc3)CC2)CC[C@H]1O 2356549011 NWPDKQNWVCJBAI-YTFSRNRJSA-N 427.520 2.885 0 1 IFAF CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)OCC1CCCCC1 12479130 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437.826 2.901 0 1 IFAF Cc1ccc([C@@]2(c3ncccc3C)c3[nH]cnc3C[C@H]3C(=O)N4CCC[C@H]4C(=O)N32)cc1C 963221196 WTCSQOMGUJPLIU-ISJBWFOZSA-N 441.535 2.780 0 1 IFAF O=S(=O)(Nc1ccccc1-c1cn(-c2cccc(Cl)c2)nn1)c1cnc(O)nc1O 1857559932 NLRSFYXMLOHZTH-UHFFFAOYSA-N 444.860 2.590 0 1 IFAF CO[C@@]12O[C@@]3(C)CC[C@@H](OC(=O)[C@@H]1[C@@H]1[C@@H]4[C@H](C[C@H]13)C(C)=C[C@@H]1[C@H](O)[C@H](C)[C@H](O)[C@H]14)[C@@H]2C 2356822009 FRBKPPYMYFAFHH-KRLYPHQJSA-N 432.557 2.522 0 1 IFAF C/C=C\C=C/C(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)/C=C/C=C\C)C3)c1 13479010 ZYCVRKKKINHNJG-MBZSTGMVSA-N 448.523 2.839 0 3 IFAF NC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(Cc2ccc3ccccc3c2)CC1 26276223 LKIYBTPZYPMWRF-DEOSSOPVSA-N 443.547 2.834 0 1 IFAF CCNC(=O)Nc1cn2c(-c3ncc(C)cn3)cc(-c3ccn(CCOC)c(=O)c3)cc2n1 45321210 XRJJMGUVFQTPKV-UHFFFAOYSA-N 447.499 2.716 0 1 IFAF CCCC[C@@H](C(=O)COc1c(F)c(F)cc(F)c1F)n1cc(C2(N)CCNCC2)nn1 70463245 QQEWYMAAWBFRBU-AWEZNQCLSA-N 443.445 2.751 0 1 IFAF C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)CC1CC1 95818811 WMFVMPIFUGJWHY-SEPYTNNBSA-N 443.588 2.526 0 1 IFAF C[C@H](NC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CCC(F)(F)F)c1ccccc1 95880828 FQMMJVPKOMKUAH-FRVXDZGGSA-N 449.473 2.642 0 1 IFAF CN[C@@H]1Cc2cc(F)c(CNS(=O)(=O)c3cn(C)cn3)cc2[C@@H]1Cc1ccccc1 114195388 JECCAYNKSCZQNF-PZJWPPBQSA-N 428.533 2.508 0 1 IFAF O=C(N[C@H]1CC[C@H](CCN2CCN(c3cccc4c3OCO4)CC2)CC1)[C@@H]1CCCO1 147547207 GHIPMMXQJHAVMI-JQVVWYNYSA-N 429.561 2.781 0 1 IFAF N#Cc1c(N)ncnc1N[C@@H](CC(F)(F)F)c1nn2cccc2c(=O)n1-c1ccccc1 205604098 XDNAVNZQJUPKNP-AWEZNQCLSA-N 440.389 2.835 0 1 IFAF Cc1ccc(C(=O)N2CCC[C@@H](Nc3nccc(C(F)(F)F)n3)[C@@H]2C)c(-n2ccnn2)n1 220737098 GSJMMIBAIKKQTG-DZGCQCFKSA-N 446.437 2.885 0 1 IFAF CO[C@H]1O[C@H]2O[C@@]3(CC[C@]2(O)[C@H]1O)[C@@H](C)C[C@H](OC(C)=O)[C@@H]1C(C)(C)CCC[C@]13C 238737387 GSXSRLNHVCOZGT-SLFVJKOUSA-N 426.550 2.761 0 1 IFAF COC(=O)CC(=O)Nc1nc2c(s1)C[C@@H](NC(=O)c1cc(Cl)c(Cl)[nH]1)CC2 474609779 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COc1cc(/C=C2\N=C(N)N([C@H](CCO)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1 58576253 LZULQSAJDCFRRV-DEWISIQVSA-N 449.486 2.950 0 1 IFAF O=C(NC[C@H]1CN(c2ccc(-c3nnc4ncccn34)cc2)C(=O)O1)Oc1ccccc1 71335240 QNXLLJAJPKPZTF-SFHVURJKSA-N 430.424 2.905 0 1 IFAF NCCCC[C@H](N)C(=O)Nc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1 72140807 DJLYTRGAMWVKBZ-ICSRJNTNSA-N 449.598 2.763 0 1 IFAF CCCC(=O)N1CC2(C1)CN(C(=O)C1CCC1)[C@H](CO)c1[nH]c3cc(OC)ccc3c12 95666272 SUSYLLHRSXSJSM-LJQANCHMSA-N 425.529 2.732 0 1 IFAF Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@@H](CCn3cc(C4CCCC4)nn3)O[C@H]2CO)cc1 95794817 AEHUBNOKDRALPB-DWLFOUALSA-N 448.589 2.521 0 1 IFAF C[C@H]1CN(c2ccc(Nc3ncc4c5cc[nH]c(=O)c5n(C5CCCC5)c4n3)nn2)CCN1 201260837 VUUPSDNOBODJGI-AWEZNQCLSA-N 445.531 2.720 0 1 IFAF Cc1ccc(C(=O)N2CCOC[C@H]2Cc2cccc(-n3nccn3)c2)c(-n2nccn2)c1C 222127055 QEFAZNLAURABKO-OAQYLSRUSA-N 443.511 2.549 0 1 IFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3c(Cl)ccnc3[nH]2)cc1 586940667 ZRHSCQBDJIQTMB-HNNXBMFYSA-N 433.921 2.562 0 1 IFAF COC(=O)C(=O)C[C@]1(c2cc(C)on2)N[C@H](C)Cc2ccc(F)c(Br)c21 587791100 FMSYVLHPXJTVBS-DYBLOJMWSA-N 425.254 2.795 0 1 IFAF Cc1nccn1[C@@H]1CCC[C@@H](NC(=O)C2(Cc3cccc(F)c3)CCN(C)CC2)[C@H]1O 618016919 JWCHLDOFBYFTJW-YPAWHYETSA-N 428.552 2.856 0 1 IFAF Cc1c(O)ccc2c1[C@](COC(=O)c1ccc(N)cc1)(c1ccccc1)N[C@H](C(=O)O)C2 963522594 FPQBXQGWMDSJBM-CPJSRVTESA-N 432.476 2.982 0 1 IFAF COC(=O)C1=C(Cn2cc[n+](C)c2)N=C(c2ccccn2)N[C@@H]1c1ccc(F)cc1Cl 1772606628 UYJLIKCTCZEEPW-HXUWFJFHSA-O 440.886 2.719 0 1 IFAF Cc1ccc(CN2C(=O)[C@@H](C)Nc3ncnc(N4CCN(c5ccccn5)CC4)c32)cc1 36382458 YUSNTAVQQIXIQO-GOSISDBHSA-N 429.528 2.854 0 3 IFAF O=C(NCCc1ccc(F)cc1)[C@@H]1C[C@H](OCc2ccccc2)CN1C(=O)c1cnccn1 790092 UJNHFQCIEGWRMJ-GMAHTHKFSA-N 448.498 2.775 0 1 IFAF COc1ccc([C@@H]2ON=C(c3ccc(Cl)cc3)[C@H]2C(=O)NCCO)c(OC)c1OC 4054925 NSMLZUVIOAVABU-AEFFLSMTSA-N 434.876 2.566 0 1 IFAF CN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4ccccn4)CC3)c(F)c2)C(=O)O1 28364072 YEIJZDJVBSLLGE-KRWDZBQOSA-N 429.521 2.762 0 1 IFAF Nc1nc(NCc2ccc(C(F)(F)F)cc2)nc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1 45245746 ZXHRBOCWRFYBLH-HNNXBMFYSA-N 432.406 2.706 0 1 IFAF COc1ccc(CCCN2C(=O)N(NS(C)(=O)=O)C[C@H]2c2ccc(OC)cc2)cc1 45256858 CZGKLRUJJXPRFH-FQEVSTJZSA-N 433.530 2.580 0 1 IFAF COc1cc2c(cc1OC)C(=O)N1C=C(c3cccc(C(=O)NCCN(C)C)c3)C[C@H]1C=N2 49803730 ININELLNOHHOAP-IBGZPJMESA-N 448.523 2.967 0 1 IFAF CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cnn(CC(C)(C)C)c2)CC1 60326916 VGPRQBUXKLBDJH-LEWJYISDSA-N 434.531 2.894 0 1 IFAF Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1NC(=O)COc1ccc(F)cc1 64448777 SCMHXPGMYMUEFQ-UHFFFAOYSA-N 442.834 2.731 0 1 IFAF COc1ccc(Cn2cnc3c4nc(=O)n(Cc5ccccc5OC)c-4ncnc32)cc1 95584873 KPRYUUVHOLFPFP-UHFFFAOYSA-N 428.452 2.602 0 1 IFAF CCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@@H](C)CN(C(=O)C1CC1)[C@H](C)CO2 95679634 WBTZDXVQGRMGSH-GCKMJXCFSA-N 445.560 2.778 0 1 IFAF O=C(Cc1ccccc1)N1CC2(C1)[C@H](c1ccccc1)[C@@H](CO)N2C(=O)c1cccnc1 95794364 AFJPCESEAJIJPC-ISKFKSNPSA-N 427.504 2.506 0 1 IFAF C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O 95859978 MWCQOQYATDENRI-QWQRMKEZSA-N 445.482 2.749 0 1 IFAF CNC[C@H]1Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C 95859984 KNOZLDDBSFHVTH-LRAJWGHMSA-N 444.507 2.909 0 1 IFAF O=C(NC1CCCCC1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CCCCC1 95879505 ANRXQALTGPXPDX-MYSJAJEPSA-N 427.589 2.841 0 1 IFAF O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2Cc2ccccc2)O1)NCCc1ccccc1 95884953 CWSXDRNTEREEBO-VPBXCIAMSA-N 438.568 2.545 0 1 IFAF O=C(Nc1cccc(F)c1)N1C[C@@H]2[C@H](c3ccccc31)[C@@H](CO)N2C(=O)C1CCOCC1 95894351 NRBWATGGIVYVGD-VSKRKVRLSA-N 439.487 2.960 0 1 IFAF O=C(Nc1cc2[nH]nc(OCC(F)F)c2cn1)N[C@@H](CN1CCOCC1)c1ccccc1 209351165 UCJBUVWHMQTDOK-KRWDZBQOSA-N 446.458 2.797 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1[C@H]2CC[C@H]1[C@H](Nc1ncc(C(F)(F)F)cn1)C2 226073941 WXVOANJOHGOYDU-LXZKKBNFSA-N 429.406 2.934 0 1 IFAF CO[C@H]1CO[C@@H](Oc2cccc(CCCCCCCCCCC(=O)O)c2N)[C@@H](O)[C@H]1O 238786212 LLMFZOVGNJJJID-QGQQZZQASA-N 439.549 2.879 0 1 IFAF CC[C@@H]1Cc2cc(OCCN3CCCC3=O)c(OC)cc2-c2cc(=O)c(C(=O)O)cn21 1857656269 DUGOAFCOMAXFCE-OAHLLOKOSA-N 426.469 2.731 0 1 IFAF COc1ccc([C@@H]2ON=C(c3ccccc3)[C@@H]2C(=O)NCC(C)(C)CO)c(OC)c1OC 4051944 DNGWLCQDUOXSQW-ICSRJNTNSA-N 442.512 2.939 0 1 IFAF CCCN1C(=O)[C@H]2[C@H](CCN2C(=O)CC(C)(C)CC(=O)O)N(Cc2cccs2)C1=O 25410172 FZBYSULDTAZYQB-MAUKXSAKSA-N 435.546 2.783 0 1 IFAF biogenic CC(=O)NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)c3c2ncn2nc(C)nc32)cc1 29132274 JUHQZDBBJZAOCQ-UHFFFAOYSA-N 446.492 2.868 0 1 IFAF CCC[C@H](O)[C@H](CNCCC(C)C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 38253956 JEIVXJUSQHENIK-ROUUACIJSA-N 431.499 2.717 0 1 IFAF Cc1cc(Nc2nc(N3CCN(C(=O)CCc4ccccc4)CC3)nn3cccc23)n[nH]1 66104430 CJPGWGLZKUWPFH-UHFFFAOYSA-N 430.516 2.786 0 1 IFAF CCOC(=O)CC1=CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 95581735 YCHLDXAEZSCUQJ-KRWDZBQOSA-N 429.452 2.532 0 1 IFAF C/C=C/c1ccc([C@@H]2[C@H](CO)N(C(=O)C3CCCC3)C23CN(S(=O)(=O)CC)C3)cc1 95662911 CNSMKXVYFIIQDE-PQUYRQHNSA-N 432.586 2.601 0 1 IFAF 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Cn1cncc1-c1nnc(NC(=O)[C@H](Cc2ccccc2)NCc2cscn2)s1 95552149 ALDSBCKBDPTGFE-HNNXBMFYSA-N 425.543 2.735 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2cc(-c3ccccc3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@@H]1C 95709606 LXGUOIMVZHDGFR-JKSBSHDWSA-N 446.569 2.601 0 1 IFAF COc1ccc(-c2ccc3n(c2=O)C[C@H]2[C@@H]3N(C)[C@@H](C(=O)Nc3ccccc3)[C@@H]2CO)cc1 95798434 HFRKPRSWPGMKFN-CJTFWIGWSA-N 445.519 2.756 0 1 IFAF C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)C 95862370 IPVHPKGMMKHKHQ-HOIFWPIMSA-N 431.577 2.987 0 1 IFAF CC(C)C(=O)Nc1ccc2c(c1)C(=O)N(C)[C@H]1CC[C@H](CC(=O)NCC3CC3)O[C@@H]1CO2 95891851 VSNLALAZNUYBBU-SLYNCCJLSA-N 443.544 2.578 0 1 IFAF COc1cccc(NC(=O)C2CCC(C/N=c3/c(N4CCCCC4)c(O)c3=O)CC2)c1 103902533 VNWONXNRWMTHTH-QQTULTPQSA-N 425.529 2.973 0 1 IFAF CNC(=O)c1ccc(F)c(F)c1NC(=O)c1nc(C2CC2)cnc1Nc1cncnc1 169701936 OTTXABBSBZYSLV-UHFFFAOYSA-N 425.399 2.778 0 1 IFAF COc1ccc(-c2noc3ncn(-c4ccc(C(=O)N5CCOCC5)cc4)c(=O)c23)cc1 299862715 NRHPXXQQTLYBJD-UHFFFAOYSA-N 432.436 2.522 0 1 IFAF CNC(=O)[C@H]1CC[C@H](NC(=O)c2cnc(-n3ccc4cncnc43)cc2NC(C)C)CC1 1772581541 NSGGQAVSYDUJGK-JCNLHEQBSA-N 435.532 2.670 0 1 IFAF COCc1nnc(N2C[C@@H]3[C@@H](C2)CN3c2ccc(F)cc2Cl)n1-c1ccc(OC)nc1 1857546382 SXNDOUKMAHORJF-SCLBCKFNSA-N 444.898 2.935 0 1 IFAF CC1(C)C=Cc2cc3c(cc2O1)N=C1C(C)(C)[C@@H]2C[C@@]45CCCN4C(=O)[C@@]2(C[C@]13O)NC5=O 2356325393 ONXQVGKSPXHYRN-YSQWDHOWSA-N 447.535 2.824 0 1 IFAF CCCCc1nn([C@@H](C)C(=O)O)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 13832685 AXEIUUWKJNJHAE-HNNXBMFYSA-N 447.499 2.928 0 1 IFAF Cc1ccccc1C(=O)C1CCN(c2ccc(C(=O)NC[C@@H](O)c3ccccn3)nn2)CC1 45335629 UVBXNVJUKVHGQV-JOCHJYFZSA-N 445.523 2.743 0 1 IFAF CN1c2ccc(-c3ccccc3F)cc2[C@H]2[C@H](CCN2C(=O)CN2CCOCC2)[C@H]1CO 95878186 TZEUTCKSWGGCQC-RZPHLTDDSA-N 439.531 2.525 0 1 IFAF CCCNC(=O)C[C@H]1CC[C@@H]2[C@H](COc3ccc(NC(=O)CCC)cc3C(=O)N2C)O1 95888232 ASJCWGXGCFMQIX-POAQFYNOSA-N 431.533 2.722 0 1 IFAF O=C(Cc1ccncc1)NCC[C@@H]1CC[C@@H](NC(=O)Nc2ccc(Cl)cc2)[C@H](CO)O1 95907118 VKLUEJXQBKWDCF-ZCNNSNEGSA-N 446.935 2.514 0 1 IFAF N[C@H]1CCN(c2ccc(N3C[C@H](CNC(=O)c4ccc(Cl)s4)OC3=O)cc2F)C1 113086223 CHWLKSLEUUHXEB-AAEUAGOBSA-N 438.912 2.833 0 1 IFAF NC[C@H](O)CNc1nc2ccccc2n(C2CCN(C3CCCCCCC3)CC2)c1=O 114765435 PYRWQYFROOLMSH-FQEVSTJZSA-N 427.593 2.878 0 1 IFAF Cn1cnc2cc(-c3ccc(N4CCOCC4)cc3)nc(N[C@H]3CC[C@@H](N)CC3)c2c1=O 144802992 YCOSUWVNAFCVNY-IYARVYRRSA-N 434.544 2.514 0 1 IFAF O=C1C(=O)N(Cc2cccnc2)[C@@H](c2cccc(O)c2)[C@H]1C(=O)c1ccc2c(c1)OCCO2 169691322 GQJHMAQZOIPSAJ-VXKWHMMOSA-N 444.443 2.710 0 1 IFAF Nc1nc(O)c2nc(Cc3ccc(NC(=O)c4ccc(Br)o4)cc3)[nH]c2n1 587008366 UYQFBWCBUYSZMQ-UHFFFAOYSA-N 429.234 2.839 0 1 IFAF CCOC(=O)[C@@H]1C[C@H]2c3cc4c(O)nc(O)nc4nc3CC[C@H]2CN1C(=O)OC(C)(C)C 587558387 RNCSNDPXMGELKL-OZVIIMIRSA-N 444.488 2.655 0 1 IFAF CCn1nccc1[C@@]1(CC(=O)C(=O)OC)N[C@@H](C)Cc2cc(Br)c(F)cc21 587762730 ZVTAEFPJLUCMHR-WLRWDXFRSA-N 438.297 2.715 0 1 IFAF CC(C)Nc1cc(-n2ccc3cnc(N(C)C)nc32)ncc1C(=O)NC[C@@H](F)C(C)(C)O 1772586706 GQUOYCHIEXIQOD-QGZVFWFLSA-N 443.527 2.541 0 1 IFAF COc1cc(C(=O)NCC(F)F)c2ncn(Cc3ncnc(OC(F)F)c3C)c2c1 1857602895 VAGUTCVSYFZGHO-UHFFFAOYSA-N 427.358 2.788 0 1 IFAF CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)[C@H](OC(C)=O)[C@H](O)[C@@H]3[C@H](C)c4ccoc4C[C@@H]3[C@]12C 2356506861 QLAJOCWFNJFMSZ-YJONYSBKSA-N 434.529 2.967 0 1 IFAF CCc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NCCCN1CCCC1 40900554 BIBIRYOMYMGACJ-UHFFFAOYSA-N 436.599 2.846 0 1 IFAF COc1ccccc1N1CCN(C[C@H](O)CCNC(=O)c2cc3cc(F)ccc3[nH]2)CC1 66136699 XUAZJBFALQHOFB-LJQANCHMSA-N 440.519 2.619 0 1 IFAF C/C=C/c1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@H](CN(C)C(=O)NC1CCCC1)O2 95713634 DMHBIOVIXITKLQ-HRXKBLKTSA-N 444.576 2.919 0 1 IFAF CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1 95899347 RGYFPQTYZPKXAW-FDGCKHTNSA-N 431.533 2.614 0 1 IFAF O=C(c1ccccc1-n1nccn1)N1C[C@@H]2CN(c3nccc(-c4ccccc4)n3)C[C@H]2C1 116822222 WROWCFPQALIYDG-WOJBJXKFSA-N 437.507 2.933 0 1 IFAF O=C(Nc1cncnc1C(=O)N1CCCCC1)c1nc(C2CC2)cnc1Nc1cncnc1 169701833 OUEWCAPYESMVCP-UHFFFAOYSA-N 445.487 2.556 0 1 IFAF COc1ccc(-n2c(Sc3nnc(N)s3)nc3cc(OC)c(OC)cc3c2=O)cc1 299835597 WTZWBUDBOCTOSV-UHFFFAOYSA-N 443.510 2.996 0 1 IFAF COc1cc(C[C@@]2(C(=O)O)NCC3(CCOCC3)c3ccc(OC)c(OC)c32)ccc1O 963194150 SQKXXVBHKVINFQ-XMMPIXPASA-N 443.496 2.592 0 1 IFAF COc1ccccc1CNC(=O)c1cc([C@]2(C)N[C@H](C(=O)O)Cc3ccc(O)c(C)c32)c[nH]1 963510933 QYBYORDNJPCERZ-DFBJGRDBSA-N 449.507 2.830 0 1 IFAF C[C@@H](O)[C@H](O)c1cnc(N2CCN(C(=O)Nc3nc4ccccc4s3)C[C@H]2C)c(F)c1 1772575782 YGXKBCISOZLCJU-VFVRVIDISA-N 445.520 2.987 0 1 IFAF CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(NC(C)=O)cc2)[C@H]1NC(C)=O 1857632099 LKCQZWPCJQMSBJ-BHDDXSALSA-N 431.533 2.596 0 1 IFAF N[C@H](CS[C@@H](C=CC=CC=CCC=CCCC(=O)O)[C@H](O)CCCC(=O)O)C(=O)O 2356674630 OXCSBZDIZXLXRX-KURKYZTESA-N 441.546 2.596 0 1 IFAF O=C(Nc1ccccn1)[C@@H](NS(=O)(=O)c1cccc2nsnc12)c1ccccc1 3958203 DYHIDFWZUJVUIZ-KRWDZBQOSA-N 425.495 2.745 0 3 IFAF aggregator COc1cccc(CN2CC[C@@]2(C)C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1OC 61906133 CXLGZOSKMBRZAJ-NRFANRHFSA-N 433.530 2.678 0 3 IFAF O=C(COC(=O)[C@@H]1C[C@@H]2C=C[C@H]1C2)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1 8692414 QXNIAWXOIMCJBX-FUHIMQAGSA-N 432.542 2.945 0 1 IFAF Cc1ccc(S(=O)(=O)N2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1 28891287 VPQHTAKDYVFADH-OAHLLOKOSA-N 441.475 2.510 0 1 IFAF O=S(=O)(NC[C@H]1C[C@H]2CCN1C[C@@H]2CN1CCc2ccccc2C1)c1ccccc1 43527014 BDKNSLQPJUNAMT-AKIFATBCSA-N 425.598 2.734 0 1 IFAF biogenic C[C@H](c1ccccc1)N1CCN(CCC(=O)N2c3ccccc3C[C@H]2C(=O)N(C)C)CC1 84723758 YFJRHVMEDJHMGJ-YKSBVNFPSA-N 434.584 2.801 0 1 IFAF CCC(=O)N(C)C[C@@H]1Oc2ncc(-c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C 95713204 SKHAORVCGMNVMQ-ZOCZFRKYSA-N 443.519 2.976 0 1 IFAF CS(=O)(=O)c1ccc(Cc2nc3c(-c4ccc(S(C)(=O)=O)cc4)cccn3n2)cc1 96169635 JLIMWDTYXKFQFC-UHFFFAOYSA-N 441.534 2.794 0 1 IFAF O=S(=O)(Nc1cccc(-c2nnn[nH]2)c1)c1ccc(-c2nsc(Cl)n2)s1 114605128 BHAVKWPIYUQJNK-UHFFFAOYSA-N 425.908 2.901 0 1 IFAF NCc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)CC2CCCCC2)cc1 206324524 DYXWMPUBPWGOBS-RPWUZVMVSA-N 436.600 2.787 0 1 IFAF COCCCN(C)c1ncnc(N2CC[C@@H](Oc3ccc([C@H](C)NC(C)=O)cc3)C2)c1F 261187050 XUCSRVFPKKVANI-OXJNMPFZSA-N 445.539 2.943 0 1 IFAF CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@H]2C[C@@H](O)C2)c(=O)n4C)cn1 1772635885 FDRMGIUKKYTDRK-KDURUIRLSA-N 447.539 2.977 0 1 IFAF NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1OCC1CCOCC1 1857543721 QHIKSCZNGNUWLG-UHFFFAOYSA-N 438.933 2.974 0 1 IFAF CCCCCN(C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)c1nc(O)ncc1F 1857762548 HRKHINLHKMEDPZ-FQEVSTJZSA-N 436.438 2.776 0 1 IFAF CC1=C[C@@H]2C[C@H]1[C@H]1C(=O)N(c3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)C(=O)[C@H]21 633450 CDSLEGLABBJAPL-UTRMSSBJSA-N 438.509 2.596 0 1 IFAF CC(C)C[C@@H](N)C(=O)N1CCC(C(=O)N[C@@H](C)C(=O)Nc2ccc(C(C)C)cc2)CC1 8235452 QCCOGVDURJXZER-LAUBAEHRSA-N 430.593 2.865 0 1 IFAF biogenic CCCCO[C@H]1C[C@H](C(=O)NCCO)N(C(=O)c2ccccc2OCc2ccccc2)C1 82199129 ZJEFNPLODGWJRY-RBBKRZOGSA-N 440.540 2.774 0 1 IFAF COc1ccc(-c2cc(NC(=O)[C@@H](C)CCCN3CCCN(C(C)=O)CC3)n[nH]2)cc1 84731708 KELGFUJORMNBDM-KRWDZBQOSA-N 427.549 2.994 0 1 IFAF C[C@@H]1N[C@H](CCCCCCCCC[C@](O)(CN[C@H](C)CCO)CC(=O)O)CC[C@H]1O 85488248 XVYOPYKGIGTHCL-AIDNLNPPSA-N 430.630 2.565 0 1 IFAF biogenic,in-vitro CC(C)(Oc1ccccc1Cl)C(=O)NC1[C@@H]2CC3C[C@@H]1CC(S(N)(=O)=O)(C3)C2 101101546 IKXWOMITWYKYSN-DJPYIJFQSA-N 426.966 2.849 0 1 IFAF O=C1N[C@@]2(Cc3ccccc3)c3nc4ccccc4c(=O)n3[C@H]1C[C@]21C(=O)Nc2ccccc21 101586377 JUADVNTUKDLEIA-PUUVEUEGSA-N 448.482 2.799 0 1 IFAF CCOC(=O)N1CCC(/N=c2\c(O)c(O)\c2=N/CCCN(CC)c2cccc(C)c2)CC1 102690238 FIIIEFCNMIRWPL-GLGFVMGMSA-N 442.560 2.621 0 1 IFAF CC(C)(C)[C@H](O)CCc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O 142893258 LACCZGDYHGONEM-GHTZIAJQSA-N 428.529 2.600 0 1 IFAF CNC(=O)c1c(NC(=O)c2nc(C3CC3)cnc2Nc2cncnc2)ccc(F)c1F 169701926 QDHMOAXJQWJLGM-UHFFFAOYSA-N 425.399 2.778 0 1 IFAF Cc1nc(Cl)nn1CC(=O)Nc1cncc(C(=O)c2cn(C(C)C)c3ncncc23)c1 169707910 HZPDWNWLDYQORZ-UHFFFAOYSA-N 438.879 2.830 0 1 IFAF CS(=O)(=O)NC(=O)c1cc(Cl)c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc1F 261102356 GQRUJVSHLIOQIS-UHFFFAOYSA-N 428.913 2.867 0 1 IFAF CC(=O)NCc1ccc(S(=O)(=O)N[C@@H](c2nc3cc4c(cc3[nH]2)OCO4)C(C)C)cc1 586936732 JYPAGDQPXQETIE-HXUWFJFHSA-N 444.513 2.603 0 1 IFAF Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H]2c2nc3ccc(F)c(F)c3[nH]2)cc1 586940488 UKMVOAXVZMOCBZ-INIZCTEOSA-N 434.468 2.792 0 1 IFAF Cc1cc(N)c2c(c1)C(=O)C[C@](C)(c1ccc(S(=O)(=O)NCCCN(C)C)cc1)O2 587408797 ITVOIPAVRJFNMH-JOCHJYFZSA-N 431.558 2.688 0 1 IFAF C[C@H]1Cc2ccc(F)c(Br)c2[C@@](C)(C2C(=O)CC(C)(C(=O)O)CC2=O)N1 587827027 MSSBDERHNVFKPU-NQRSBJNNSA-N 426.282 2.977 0 1 IFAF O=C(O)[C@H]1C(c2nc3ccc(S(=O)(=O)Nc4ccccc4Cl)cc3[nH]2)[C@@H]1C(=O)O 587970416 GYAYLTVANJGMEE-GJZGRUSLSA-N 435.845 2.516 0 1 IFAF Nc1ncc(-c2cccc3[nH]ccc23)nc1C(=O)Nc1ncccc1N1CCC(N)CC1 1772582314 CCFSCBCNTYCQQD-UHFFFAOYSA-N 428.500 2.782 0 1 IFAF CCOCn1c(Cc2ccc(-c3cc(OC)cc(OC)c3)cc2)c(C)c(=O)n(O)c1=O 1857648993 LQJFRIANCNVVOS-UHFFFAOYSA-N 426.469 2.825 0 1 IFAF C[C@H](CCO)NC[C@](O)(CCCCCCCCC[C@@H]1CC[C@@H](O)[C@@H](C)N1)CC(=O)O 2356295227 XVYOPYKGIGTHCL-GJTYKATRSA-N 430.630 2.565 0 1 IFAF CO[C@@H]1CC(=O)[C@]23C(=O)N[C@H](CC(C)C)[C@@H]2[C@H](C)C(C)=C[C@@H]3C=C(C)CC[C@H](O)C1=O 2356485424 GKNWQNLEUNDXAP-JVBLSESDSA-N 431.573 2.990 0 1 IFAF COc1cc(N[C@H](C)CCCN2C(=O)[C@H](C)N(C(=O)CN)C2(C)C)c2ncccc2c1 40424031 AVXGQHVURUOTAB-CVEARBPZSA-N 427.549 2.578 0 1 IFAF CCCCO[C@@H]1C[C@@H](C(=O)NC[C@H](C)O)N(C(=O)c2c(-c3ccccc3)noc2C)C1 299881985 OZEYTLZHQSBJGI-IPELMVKDSA-N 429.517 2.547 0 1 IFAF CC[C@@H](C)NS(=O)(=O)c1ccc(-c2nc3c(S(=O)(=O)N(C)C)cccc3[nH]2)cc1 586939684 RFHZEFWZNIQFEL-CYBMUJFWSA-N 436.559 2.557 0 1 IFAF COC(=O)[C@]1(CC(=O)c2ccco2)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21 962707097 OECZZFCWVRORCI-FZKQIMNGSA-N 429.322 2.678 0 1 IFAF CC[C@@H](C(=O)N[C@@H]1CC(=O)Nc2c1c(C)nn2-c1ncnc2[nH]cnc12)c1ccccc1 1772590426 JHVBTXMRMLZZNB-HUUCEWRRSA-N 430.472 2.540 0 1 IFAF C[C@H]1CN(c2nc(N3CCOCC3)c3sc(-c4ccc(N)nc4)cc3n2)C[C@@H](C)O1 1772617099 VWAPFXOEOXOOSM-OKILXGFUSA-N 426.546 2.786 0 1 IFAF Cc1c(C(=O)N2CC[C@@](O)(c3ccccc3)C[C@H]2C)cnn1-c1nc(O)c2c(n1)CCC2 1857590783 IYDKZHRQPOKJFB-MYYSRTQBSA-N 433.512 2.677 0 1 IFAF CCCSc1nc(Cl)c2c(n1)N(Cc1ccco1)[C@H](C(=O)N1CCN(C)CC1)N2 1857629127 WXCSCBOACHQRKY-QGZVFWFLSA-N 436.969 2.757 0 1 IFAF Cc1ccc(NC2=N[C@@H]3[C@H](O)[C@H](O)C[C@@H](C(=O)N(C)Cc4ccccc4)[C@H]3S2)cc1 2356848923 PJUYAJUSVKTDCC-PFAUGDHASA-N 425.554 2.647 0 1 IFAF COc1ccccc1[C@@H]1CN2C(=O)CN(CCCO)C(=O)[C@@]2(C)c2[nH]c3ccccc3c21 2135390 IZHCLDJDQCGDCG-AVRWGWEMSA-N 433.508 2.590 0 1 IFAF biogenic CC[C@H](O)CNC(=O)[C@H]1C(c2ccccc2)=NO[C@H]1c1ccc(OC)c(OC)c1OC 4049042 MGYXAEUBVAPRHV-QSFXBCCZSA-N 428.485 2.691 0 1 IFAF COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(N4CCOCC4)nc32)c1 4239032 DMIXGFLEYCRSLX-UHFFFAOYSA-N 435.509 2.809 0 1 IFAF COC(=O)COc1cc2c(c3c1c(C(=O)C(N)=O)c(C)n3Cc1cccc(F)c1)CCC2 13608879 XJOYKEUYMKOUFJ-UHFFFAOYSA-N 438.455 2.846 0 1 IFAF N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](Nc4nccc(-c5ccco5)n4)CO[C@@H]23)c1 25432931 MESQBRIOKJCTHV-NBYUQASBSA-N 433.424 2.804 0 1 IFAF biogenic CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccncc2)ccc1O 26830475 OSOPVAHQCXJRQE-KNQAVFIVSA-N 427.526 2.766 0 1 IFAF COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@]23F)OCO4)cc(OC)c1OC 29220444 RZEPSVUNUYUBJW-JQJYPRBLSA-N 432.400 2.501 0 1 IFAF CCOC(=O)N[C@H](Cc1ccccc1)[C@@H](O)CN1C[C@H](C)Cc2ccccc2S1(=O)=O 72126023 JXNTWEZCHZFFFF-UIFIKXQLSA-N 446.569 2.588 0 1 IFAF C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@@H]1CN(C)C 95715274 VBUQNWSPMHSMRJ-WHSLLNHNSA-N 436.549 2.823 0 1 IFAF COC(=O)C1=C(C)N=C(C)/C(=C(\O)OC)[C@@H]1C(=O)OCc1nnc(-c2ccccc2)o1 103341279 CTNDQOVJCQCAET-STZPCZCHSA-N 427.413 2.734 0 1 IFAF O=C(Nc1cc(C2(CO)CC2)on1)n1ccc2cc(Oc3ncnc4c3CNC4)ccc21 201318760 LMVZYNVFNCJWQS-UHFFFAOYSA-N 432.440 2.919 0 1 IFAF COC(=O)[C@H]1C[C@]23C4=C(CC[C@@H]41)CC[C@H]1CN4C[C@H](C)[C@H](C[C@H](OC(C)=O)[C@]12C)[C@@]43O 238769345 ZFRTZYFFXRYQJJ-ISRRASRTSA-N 429.557 2.894 0 1 IFAF COC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@@H]1CCC(=O)[C@@H]1CC=CCCOC(C)=O 2356390557 HAJLPDSRAPSTLY-HBMCJLEFSA-N 429.513 2.772 0 1 IFAF O=C(Cc1cccs1)N1C[C@@H]2C[C@H](C1)Cn1c2ccc(NCc2ccc(CO)o2)c1=O 25416042 YMFOFIUYVWAOCN-CVEARBPZSA-N 439.537 2.796 0 1 IFAF biogenic COc1c(N2CC[C@@](N)(C(F)(F)F)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 26672222 GUZHSLPXNPOPKH-SFHVURJKSA-N 429.370 2.652 0 1 IFAF OCCNc1nc(Nc2ccccc2)c2nc(NCCO)nc(Nc3ccccc3)c2n1 28710679 OCKQMJRRFPALBR-UHFFFAOYSA-N 432.488 2.715 0 1 IFAF Cc1ccc2ccc(C(=O)NCCNC(=O)c3ccc4ccc(C)nc4c3O)c(O)c2n1 40878743 UKXQYSHUMMRKCJ-UHFFFAOYSA-N 430.464 2.971 0 1 IFAF CC(=O)N1C[C@@H](Oc2cccc(F)c2)C[C@@H]1C(=O)N1CCCN(Cc2ccccc2)CC1 49784847 AVNNIMHCHIXFPJ-BJKOFHAPSA-N 439.531 2.928 0 1 IFAF COc1ccccc1NC(=O)N[C@@H]1C=C[C@H](CC(=O)N[C@@H](C)c2ccccc2)O[C@@H]1CO 95867992 WADXMENNSPGANR-HKBKIPCKSA-N 439.512 2.769 0 1 IFAF CN(C)C(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]1N2CC1CCCC1 95880592 DDRPZYOGQJWCAM-AZOUXBGGSA-N 435.568 2.757 0 1 IFAF CN1C(=O)c2cc(NC(=O)c3ccc(F)cc3)ccc2OC[C@@H]2O[C@H](CC(=O)O)CC[C@H]21 95889030 WYZUIPGVVUKYGY-HQRMLTQVSA-N 442.443 2.933 0 1 IFAF Cc1c(Cc2cccnc2)nnc(N2CCN(c3cnc(C(C)(C)O)cn3)[C@H](C)C2)c1C 168013850 JSKSYTQPNABUFN-MRXNPFEDSA-N 433.560 2.812 0 1 IFAF C[C@]12CC[C@H](OC=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@H](C3=CC(=O)OC3)[C@H](OC=O)C[C@]12O 253665313 AISBGAJDNGFBRL-TVQDMORBSA-N 446.540 2.937 0 1 IFAF CCCCO[C@@H]1C[C@H](C(=O)N[C@H](C)CO)N(C(=O)c2cccnc2Oc2ccccc2)C1 299881955 OXWIBZSUYJCRHN-YFVAEKQCSA-N 441.528 2.771 0 1 IFAF COc1ccc(S(=O)(=O)N[C@H](c2nc3cc(OC)c(Cl)cc3[nH]2)[C@H](C)O)cc1 586939798 XCEIGQLCVASNMX-BTDLBPIBSA-N 425.894 2.634 0 1 IFAF C[C@]1(C(=O)NS(=O)(=O)c2ccccc2Cl)CCN1C(=O)C1(c2ccccc2)CC1 61907806 FEARVPSSSDZWCS-HXUWFJFHSA-N 432.929 2.868 0 3 IFAF N=C(N)c1ccc(CNC(=O)c2cc3cc(N)ccc3n2Cc2cccc(C(=N)N)c2)cc1 13474330 XGQRUZDILYFBHA-UHFFFAOYSA-N 439.523 2.770 0 1 IFAF [O-][n+]1nc2c(I)cnn2c2cc(OCCc3ccccc3)ccc21 43011902 ZSDDPCCBLHJTOI-UHFFFAOYSA-N 432.221 2.742 0 1 IFAF C#CCNC(=O)C[C@@H]1c2nc(NCCCC)sc2C[C@H]2[C@]1(C)CC[C@@H](O)[C@@]2(C)CO 43553629 KTGMPEGFTUWJMH-CXXPOSQYSA-N 433.618 2.910 0 1 IFAF biogenic CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@@H]2N1CCC 95879382 DVSYWUWQPHIWLI-HXHBTQRASA-N 427.520 2.554 0 1 IFAF COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(C4=CCCCC4)c3=O)[C@H]2N1C(=O)C1CCCC1 95881207 NLHQBSSCGKYYEK-KRXUUXHPSA-N 440.540 2.659 0 1 IFAF O=S1(=O)N=C(Nc2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c2ccccc21 103280484 POXSLRAGWYEARZ-UHFFFAOYSA-N 438.490 2.809 0 1 IFAF Cn1c(N2CCO[C@@H](c3ccc(-c4ncon4)cc3)C2)nc(-c2ccncc2F)cc1=O 113076812 CCMNRDICHTYKNJ-LJQANCHMSA-N 434.431 2.609 0 1 IFAF CN(C)C(=O)c1cccc(-c2nccnc2C2CN(C(=O)c3nc4ccccc4[nH]3)C2)c1 140195501 ASHBJSYDSOCJCJ-UHFFFAOYSA-N 426.480 2.961 0 1 IFAF O=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1CC[C@](CO)(C(F)(F)F)C1 146185060 QLVJGCOOJJEFKP-KRWDZBQOSA-N 435.393 2.713 0 1 IFAF Cc1ccc(C(=O)N2CCOC[C@H]2Cc2cc(-c3ncon3)ccc2F)c(-n2nccn2)c1 222198611 FJYYNLJIKKPGEW-GOSISDBHSA-N 448.458 2.849 0 1 IFAF CC1=C(c2ccc3nc(CNS(=O)(=O)/C=C\c4ccc(C)cc4)[nH]c3c2)NNC(=O)C1 586941682 VFDHWIMZOVMVCE-KTKRTIGZSA-N 437.525 2.717 0 1 IFAF N=c1[nH]c2nc([C@@H](NS(=O)(=O)c3ccc(F)cc3)c3ccccc3)nc-2c(Cl)[nH]1 587170779 SGNVRGYMHXQEBU-ZDUSSCGKSA-N 432.868 2.577 0 1 IFAF CCn1ccc([C@]2(CC(=O)C(=O)OC)N[C@H](C)Cc3cc(Br)c(F)cc32)n1 587764864 RUCQASVICCBWNF-NSPYISDASA-N 438.297 2.715 0 1 IFAF CCOC(=O)[C@]1(c2csc(NC=O)n2)N[C@@H](C)Cc2cc(Br)c(F)cc21 587850311 DLYVQBPCIMYJFW-XYZCENFISA-N 442.310 2.954 0 1 IFAF Cn1ccc(-c2ccc(Cc3cc(C(=O)NC4CC5(COC5)C4)nc4c3ccn4C)cn2)n1 1857650377 IUJJCVDBXCQWRS-UHFFFAOYSA-N 442.523 2.868 0 1 IFAF C=Cc1ccc(OC(=O)c2ccc(O)c(N)c2SC[C@H](NC(C)=O)C(=O)OC)cc1 2356322921 DIBMSUDUIWTZJY-INIZCTEOSA-N 430.482 2.606 0 1 IFAF COC(=O)[C@@H]1C[C@@]23CCCN4CC[C@]5(c6ccc(O)c(OC)c6N(C(=O)OC)[C@@]15CC2)[C@@H]43 2356631990 UTIOUQOTYHBCTG-RUXAHFJTSA-N 442.512 2.805 0 1 IFAF O=S(=O)(N[C@H]1c2cccc3cccc(c23)[C@H]1N1CCN(CCO)CC1)c1ccccc1 19972565 JQAJLVIVGYEBAG-BJKOFHAPSA-N 437.565 2.524 0 3 IFAF CS(=O)(=O)c1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 28770072 WQKRRUDWJUIGNO-UHFFFAOYSA-N 427.454 2.528 0 1 IFAF COc1cc([C@H]2[C@@H](O)N(C)C(=O)[C@]23CCC=N3)c(Br)cc1Br 38940331 BYQNGGZSSNMKGE-GUTXKFCHSA-N 432.112 2.698 0 1 IFAF COc1cc2nc(NC[C@@H](O)CO)nc(NCCCCc3ccccc3)c2cc1OC 82129502 BXWOICANTHDNPX-QGZVFWFLSA-N 426.517 2.847 0 1 IFAF CCOC(=O)C(C)=C1CCN(c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)CC1 95584077 UZQVLEVCAOLZGL-SFHVURJKSA-N 443.479 2.922 0 1 IFAF CCCN1[C@H](C(=O)NCC(F)(F)F)[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccccc4)c3=O)[C@@H]21 95881051 ZTRZUWFWJGFSSP-XEYPJELSSA-N 449.473 2.567 0 1 IFAF COc1cc(OC)c2c(c1)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@@H](OC(C)=O)C2=O 142985100 XAGIAEOMIIISHO-IRLDBZIGSA-N 432.425 2.978 0 1 IFAF COc1ccccc1N1CCN(C[C@@H](O)CCNC(=O)c2cc3cc(F)ccc3o2)CC1 169702868 QKRYZEPUNXTJKK-IBGZPJMESA-N 441.503 2.884 0 1 IFAF CC1(CC(=O)N2CCC3(CC2)C[C@H]3CNC(=O)N2Cc3ccncc3C2)CCOCC1 205732648 YQPSPAFFTSSKRG-FQEVSTJZSA-N 426.561 2.942 0 1 IFAF CO[C@H]1C(=O)c2ccc(OC(C)=O)cc2O[C@@H]1c1ccc(OC(C)=O)c(OC(C)=O)c1 238758440 SKUCLRCRLULCMK-YADHBBJMSA-N 428.393 2.794 0 1 IFAF CCC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]ccc23)[C@@H](C(F)(F)F)C1 263620314 CKVDMJWQTVJZKC-RISCZKNCSA-N 437.426 2.861 0 1 IFAF in-vitro CC[C@H](CO)Nc1nc(NCc2cc(OC)c(O)c(OC)c2)c2ncn(C(C)C)c2n1 299868277 ZOEQSLXZSSAFFL-CQSZACIVSA-N 430.509 2.925 0 1 IFAF COc1cc2nc(N3CCC[C@H]3C(=O)OC(C)(C)C)nc(NC[C@@H](C)O)c2cc1OC 299887938 ZQLLMAPLQPQRNC-CJNGLKHVSA-N 432.521 2.750 0 1 IFAF O=C(N[C@@H](Cc1nc2ccc(Br)c(O)c2[nH]1)C(=O)O)OCc1ccccc1 587202558 JNNDUIPQBRKNOG-ZDUSSCGKSA-N 434.246 2.953 0 1 IFAF CCOC(=O)[C@@H]1CS(=O)(=O)CC[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1 587374646 KYYNUTUMHWTLGN-LRXVAGHRSA-N 448.468 2.627 0 1 IFAF Cc1cccnc1[C@@](O)(c1ccccc1)c1nc2ccc(C(=O)NC[C@@H](C)O)cc2n1C 1857595199 MKVZPZNXIFBLDD-NSYGIPOTSA-N 430.508 2.672 0 1 IFAF COc1cc(/C=C2\SC(=O)NC2=O)cc(OC)c1OCN1C(=O)c2ccccc2C1=O 1857773778 TVLUUGBQBJYESR-SXGWCWSVSA-N 440.433 2.660 0 1 IFAF CC(=C[C@H](O)[C@@H]1O[C@H](CCC(Cl)=CCC=C2C=CC(=O)OC2)C[C@@H]1O)CC(=O)O 2356481108 DGTAKKRBSOEYFY-WKRCXCSHSA-N 426.893 2.619 0 1 IFAF O=C(NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCc2ccccc2C1)c1ccc2c(c1)OCO2 2356625962 GRFJXQPZIXJXAF-PTUXOGIPSA-N 433.552 2.914 0 1 IFAF CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)C[C@@H]2C[C@H]3CC[C@@H]2C3)ccc1Cl 12603406 JOLLQMKTBNRFLD-MJBXVCDLSA-N 428.938 2.898 0 1 IFAF CCOC(=O)c1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1 13560121 SXINCFMIBHSDBJ-UHFFFAOYSA-N 427.545 2.695 0 1 IFAF CC[C@H](C)[C@@H](N[C@@H](C)C(=O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O 26655978 REUFMJWXJQZYAJ-SNHGZMDHSA-N 426.513 2.943 0 1 IFAF C[C@H](N)[P@](=O)(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@](C)(Cc1ccccc1)C(=O)O 29310103 NGIKEOBOTQMANM-PERKRYKHSA-N 432.457 2.623 0 1 IFAF N[C@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H]1c1ccc(O)cc1 40709742 YLEJQHLTZCZLCP-YJBOKZPZSA-N 441.434 2.950 0 1 IFAF CS(=O)(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1 53243337 SPKQFQBNPZUAAS-UHFFFAOYSA-N 438.513 2.932 0 1 IFAF Cc1ccc(-c2nc(C(=O)N3CCC[C@@H](C(=O)OCCOCCN(C)C)C3)co2)cc1 82069601 FJASQGBUOWOTIU-LJQANCHMSA-N 429.517 2.624 0 1 IFAF CCCCCCOc1ccc(-c2nc(C(=O)N[C@@H](C)C(=O)N3CCNCC3)co2)cc1 82070623 VUQASPGVKVAXSN-KRWDZBQOSA-N 428.533 2.851 0 1 IFAF CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4ccc(F)cc4)c3=O)[C@@H]2N1CC1CC1 95879816 AKMTYLUIJWUUKW-RLBLXZPPSA-N 439.531 2.554 0 1 IFAF CN(C)C(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@H]2[C@H](CO)O1 95900720 IVKRNFCOUULTQI-OZOIZYBVSA-N 443.475 2.942 0 1 IFAF CCc1ccc(-n2c(S[C@H](CC)C(=O)N3CCOCC3)nc3nnc(C)c-3c2N)cc1 103623065 VMGAMVCREVUURH-QGZVFWFLSA-N 440.573 2.950 0 1 IFAF Cc1cc(N)nc(C)c1CNC(=O)c1ccn(S(=O)(=O)c2ccc3c(ccn3C)c2)c1 114079083 WPZSHZWTNBNXEO-UHFFFAOYSA-N 437.525 2.741 0 1 IFAF C[C@H](Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(=O)[nH]c2)c1 114346905 LNSIQBCMRAUWIA-ZDUSSCGKSA-N 428.452 2.842 0 1 IFAF NS(=O)(=O)c1cccc2nc(C[C@H]3CC(=O)Oc4cccc(Br)c43)[nH]c12 587001955 CAAQFBNMTMITQL-VIFPVBQESA-N 436.287 2.608 0 1 IFAF Cc1nn(C)c2c1c(C(F)(F)F)cc(=O)n2Cc1nc2ccc(OCCN(C)C)cc2[nH]1 587120917 JGADOSPNJPVLTF-UHFFFAOYSA-N 448.449 2.927 0 1 IFAF O=C(O)CCCCCC[C@]1(C2CCC2)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21 963201457 GPTYXTPAGQIVFW-BSRJHKFKSA-N 428.533 2.588 0 1 IFAF OC[C@@H]1[C@H](O)C[C@H](NC2Cc3ccccc3C2)[C@@H]1Cc1ccnc(-c2ccccc2F)n1 2356288825 LMDXYFNSTULQAJ-BPJRBCGYSA-N 433.527 2.940 0 1 IFAF COc1cc(O)c(CCOCCc2c(O)cc(OC)c(C(C)=O)c2O)c(O)c1C(C)=O 2356725686 KKSXQSQIDJMEQU-UHFFFAOYSA-N 434.441 2.733 0 1 IFAF CCCCCC(=O)Nc1cccc(C2=NO[C@@]3(C2)C[C@@H](C(N)=O)N(C(=O)C2(C)CC2)C3)c1 13478699 DPQDWEHFRSGZNY-CYFREDJKSA-N 440.544 2.955 0 3 IFAF NC(=O)[C@@H](CO)N(Cc1ccc(Br)cc1)Cc1cc(-c2ccccc2)on1 29563335 TWBCCFFXQIPIMZ-GOSISDBHSA-N 430.302 2.953 0 1 IFAF Cn1c2c(c3ccccc31)CCN1C(=O)[C@H]3S[C@@]21[C@H]1C(=O)N(c2ccccc2)C(=O)[C@H]31 31904803 ROBPMFOYMOZBLS-YDLHNXBPSA-N 429.501 2.651 0 1 IFAF COc1cc2c(c(OC)c1OC)-c1ccc(N)c(=O)cc1[C@H](NC(=O)C(F)(F)F)CC2 32292834 KPUQFELWTOHGSX-CQSZACIVSA-N 438.402 2.988 0 1 IFAF O=C(Cc1nnc(-c2cccc(Cl)c2)o1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1 45370547 POMYLLNSOVUYIH-UHFFFAOYSA-N 438.875 2.834 0 1 IFAF COc1cccc(CO[C@@H]2C[C@@H](C(=O)N[C@@H]3CCCC[C@@H]3O)N(C(=O)c3ccco3)C2)c1 82214437 BUZJAPSMEYHBMP-CGXNFDGLSA-N 442.512 2.508 0 1 IFAF CC(=O)N(C)C[C@@H]1Oc2ncc(-c3cccc(F)c3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C 95716456 RRAAPCWBFROPFN-ZSDSOXJFSA-N 429.492 2.586 0 1 IFAF O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2CCc2ccccc2)O1)NCc1ccccc1 95886897 BRRLXTVYUKBKIA-ZKGSSEMHSA-N 438.568 2.545 0 1 IFAF O=C(CCc1ccccc1O)N(Cc1nc2c(c(=O)[nH]1)COCC2)Cc1cccs1 96283574 WGLKXYJVBRQOLA-UHFFFAOYSA-N 425.510 2.771 0 1 IFAF Nc1nc(-c2cccc(-c3nc4ccc(S(=O)(=O)N5CCOCC5)cc4[nH]3)c2)cs1 587021090 HVTVUNCMCQDKAM-UHFFFAOYSA-N 441.538 2.957 0 1 IFAF COc1ccc([C@@]2(C(O)O)N[C@H](C)Cc3ccc(F)c(Br)c32)cc1OC 587807056 LKQSXXPSLUTIMW-GIGQVBGESA-N 426.282 2.694 0 1 IFAF COc1cc(-c2ccccc2C(F)(F)F)nn1C(=O)c1ccc(S(N)(=O)=O)cc1 587863406 INFSFIIWYUGJJT-UHFFFAOYSA-N 425.388 2.913 0 1 IFAF CC(C)(C)OC(=O)N1CC2(C1)C[C@]1(CO2)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21 962772264 VQXGQXIYDXPEBJ-MGPUTAFESA-N 426.435 2.937 0 1 IFAF 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O=C(Nc1nc2c(s1)CN(CCO)CC2)N1CCC(N2CCc3ccc(F)cc32)CC1 218630713 VWQXKISJIJYIES-UHFFFAOYSA-N 445.564 2.692 0 1 IFAF CN1C(N)=N[C@](C)(c2sc(-c3ccnc(-c4ccncc4)c3)cc2F)CS1(=O)=O 219616593 NRJDTUXBLSXRTB-IBGZPJMESA-N 431.518 2.816 0 1 IFAF COc1cc(Nc2nc3n(n2)C[C@@H](O)CN3Cc2ccccc2)ccc1-n1cnc(C)c1 299825210 DJBYGHGUIPVXAA-IBGZPJMESA-N 431.500 2.906 0 1 IFAF O=S(=O)(c1ncccc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)C(F)(F)F 587127064 LJQXPXXKSFHCAM-UHFFFAOYSA-N 426.420 2.751 0 1 IFAF C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CCOc3ccc(S(N)(=O)=O)cc32)N1 587840462 LIIOBOFFERMBBS-MGNBDDOMSA-N 441.322 2.796 0 1 IFAF CCOC(=O)[C@H]1C(=O)N(C)c2ccccc2[C@]12NCCc1cnc3c(OC)cccc3c12 963071206 WZPQOYAIIXVYRN-PXDATVDWSA-N 431.492 2.788 0 1 IFAF COCC[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CCN(C)CC2)s1 1857539858 PVTFNEPWBMESNF-QGZVFWFLSA-N 427.574 2.754 0 1 IFAF COc1ccc(C(=O)Nc2ccc([C@H](C)N(C)c3ncc4c(=N)[nH]c(=N)nc-4[nH]3)cc2)cc1 1857604466 JMNBSZCWIDCBNN-ZDUSSCGKSA-N 444.499 2.655 0 1 IFAF 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N[C@@H](CO)C(=O)NCc1cnc(Oc2ccc3c(c2)CC[C@H](c2ccccc2)O3)s1 145465889 FZDMUUFTHHCESX-RBUKOAKNSA-N 425.510 2.938 0 1 IFAF CC/C=C\C/C=C/C/C=C\CCCCCCCC(=O)OC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O 238761740 OASOZYQSSVWTER-KIGCMXFJSA-N 440.577 2.921 0 1 IFAF Cc1nc2[nH]c(CCNS(=O)(=O)c3ccc(Cl)nc3)nc2cc1Br 586942436 LHZAHOPJHDUTFD-UHFFFAOYSA-N 430.715 2.598 0 1 IFAF CCCS(=O)(=O)N1CCC(c2nc3[nH]c(O)nc(NCc4ccccc4)c-3n2)CC1 586951976 FKROZVQCUTTXAG-UHFFFAOYSA-N 430.534 2.541 0 1 IFAF Cn1nc(-c2nc3cc(Cl)c(Cl)nc3[nH]2)c(I)c1C(=O)O 587179824 HBRMIEBADMOSNC-UHFFFAOYSA-N 438.012 2.968 0 1 IFAF COCCNC(=O)c1cccc(NC(=O)CCc2nc3cc(C(F)(F)F)cnc3[nH]2)c1 587232588 ZVAMRWFPJFYGJR-UHFFFAOYSA-N 435.406 2.924 0 1 IFAF CC(=O)N1CCN(C(=O)C[C@@H]2C[C@H](C(C)C)[C@H](CNC(=O)c3ccncc3)C=C2C)CC1 2356317715 MPKCJGAUPBDRRF-RJGXRXQPSA-N 440.588 2.747 0 1 IFAF